diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7f99b04cd6..dd4c3bcaba 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -245,69 +245,6 @@ if(BUILD_OMP) target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX) endif() -# Compiler specific features for testing -if(${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") - option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF) - mark_as_advanced(ENABLE_COVERAGE) - if(ENABLE_COVERAGE) - if(CMAKE_VERSION VERSION_LESS 3.13) - if(CMAKE_CXX_FLAGS) - set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage") - else() - set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} --coverage") - endif() - else() - target_compile_options(lammps PUBLIC --coverage) - target_link_options(lammps PUBLIC --coverage) - endif() - endif() -endif() - -####################################### -# add custom target for IWYU analysis -####################################### -set(ENABLE_IWYU OFF CACHE BOOL "Add 'iwyu' build target to call the include-what-you-use tool") -mark_as_advanced(ENABLE_IWYU) -if(ENABLE_IWYU) - set(CMAKE_EXPORT_COMPILE_COMMANDS ON) - find_program(IWYU_EXE NAMES include-what-you-use iwyu) - find_program(IWYU_TOOL NAMES iwyu_tool iwyu-tool iwyu_tool.py) - if (IWYU_EXE AND IWYU_TOOL) - add_custom_target( - iwyu - ${IWYU_TOOL} -o clang -p ${CMAKE_CURRENT_BINARY_DIR} -- -Xiwyu --mapping_file=${CMAKE_CURRENT_SOURCE_DIR}/iwyu/iwyu-extra-map.imp - COMMENT "Running IWYU") - add_dependencies(iwyu lammps) - else() - message(FATAL_ERROR "To use IWYU you need the include-what-you-use/iwyu executable" - "and the iwyu-tool/iwyu_tool script installed in your PATH") - endif() -endif() - -set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, leak, thread, undefined)") -mark_as_advanced(ENABLE_SANITIZER) -set(ENABLE_SANITIZER_VALUES none address leak thread undefined) -set_property(CACHE ENABLE_SANITIZER PROPERTY STRINGS ${ENABLE_SANITIZER_VALUES}) -validate_option(ENABLE_SANITIZER ENABLE_SANITIZER_VALUES) -string(TOLOWER ${ENABLE_SANITIZER} ENABLE_SANITIZER) -if(NOT ENABLE_SANITIZER STREQUAL "none") - if((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") OR (${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")) - if(CMAKE_VERSION VERSION_LESS 3.13) - if(CMAKE_CXX_FLAGS) - set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=${ENABLE_SANITIZER}") - else() - set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} -fsanitize=${ENABLE_SANITIZER}") - endif() - else() - target_compile_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER}) - target_link_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER}) - endif() - else() - message(WARNING "ENABLE_SANITIZER option not supported by ${CMAKE_CXX_COMPILER_ID} compilers. Ignoring.") - set(ENABLE_SANITIZER "none") - endif() -endif() - if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) enable_language(C) find_package(LAPACK) diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index c0028676b7..16dd5dd4fa 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -55,8 +55,8 @@ if(BUILD_DOC) COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade ) - set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.2.tar.gz" CACHE STRING "URL for MathJax tarball") - set(MATHJAX_MD5 "a4a6a093a89bc2ccab1452d766b98e53" CACHE STRING "MD5 checksum of MathJax tarball") + set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.3.tar.gz" CACHE STRING "URL for MathJax tarball") + set(MATHJAX_MD5 "d1c98c746888bfd52ca8ebc10704f92f" CACHE STRING "MD5 checksum of MathJax tarball") mark_as_advanced(MATHJAX_URL) # download mathjax distribution and unpack to folder "mathjax" diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index b706537825..fa1a493330 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -112,10 +112,10 @@ if(GPU_API STREQUAL "CUDA") endif() cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC} - -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING}) + -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES}) cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC} - -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING}) + -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES}) foreach(CU_OBJ ${GPU_GEN_OBJS}) get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) @@ -289,18 +289,18 @@ elseif(GPU_API STREQUAL "HIP") if(HIP_COMPILER STREQUAL "clang") add_custom_command(OUTPUT ${CUBIN_FILE} - VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco --offload-arch=${HIP_ARCH} -O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE} + VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco --offload-arch=${HIP_ARCH} -O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE} DEPENDS ${CU_CPP_FILE} COMMENT "Generating ${CU_NAME}.cubin") else() add_custom_command(OUTPUT ${CUBIN_FILE} - VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE} + VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE} DEPENDS ${CU_CPP_FILE} COMMENT "Generating ${CU_NAME}.cubin") endif() elseif(HIP_PLATFORM STREQUAL "nvcc") add_custom_command(OUTPUT ${CUBIN_FILE} - VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --fatbin --use_fast_math -DUSE_HIP -D_${GPU_PREC_SETTING} ${HIP_CUDA_GENCODE} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_FILE} + 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() diff --git a/cmake/Modules/Packages/USER-PACE.cmake b/cmake/Modules/Packages/USER-PACE.cmake index 66f228017c..2d88d3a313 100644 --- a/cmake/Modules/Packages/USER-PACE.cmake +++ b/cmake/Modules/Packages/USER-PACE.cmake @@ -20,7 +20,7 @@ file(GLOB PACE_EVALUATOR_SOURCES ${CMAKE_BINARY_DIR}/lammps-user-pace-*/USER-PAC list(FILTER PACE_EVALUATOR_SOURCES EXCLUDE REGEX pair_pace.cpp) add_library(pace STATIC ${PACE_EVALUATOR_SOURCES}) -set_target_properties(pace PROPERTIES OUTPUT_NAME pace${LAMMPS_MACHINE}) +set_target_properties(pace PROPERTIES OUTPUT_NAME lammps_pace${LAMMPS_MACHINE}) target_include_directories(pace PUBLIC ${PACE_EVALUATOR_INCLUDE_DIR}) target_link_libraries(lammps PRIVATE pace) diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake index 7fbd8212de..d1fa97a7a8 100644 --- a/cmake/Modules/Testing.cmake +++ b/cmake/Modules/Testing.cmake @@ -56,3 +56,76 @@ if(ENABLE_TESTING) get_filename_component(LAMMPS_UNITTEST_BIN ${CMAKE_BINARY_DIR}/unittest ABSOLUTE) add_subdirectory(${LAMMPS_UNITTEST_DIR} ${LAMMPS_UNITTEST_BIN}) endif() + +# Compiler specific features for testing +if(${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") + option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF) + mark_as_advanced(ENABLE_COVERAGE) + if(ENABLE_COVERAGE) + if(CMAKE_VERSION VERSION_LESS 3.13) + if(CMAKE_CXX_FLAGS) + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage") + else() + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} --coverage") + endif() + else() + target_compile_options(lammps PUBLIC --coverage) + target_link_options(lammps PUBLIC --coverage) + endif() + endif() +endif() + +####################################### +# add custom target for IWYU analysis +####################################### +set(ENABLE_IWYU OFF CACHE BOOL "Add 'iwyu' build target to call the include-what-you-use tool") +mark_as_advanced(ENABLE_IWYU) +if(ENABLE_IWYU) + # enforce these settings + set(CMAKE_EXPORT_COMPILE_COMMANDS ON CACHE BOOL "Enable reporting compilation commands to compile_commands.json" FORCE) + if (NOT ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") OR (CMAKE_CXX_COMPILER_ID STREQUAL "GNU"))) + message(FATAL_ERROR "IWYU is only supported with Clang or GNU compilers") + endif() + # detect the "native" header folder so we can include them first + execute_process(COMMAND ${CMAKE_CXX_COMPILER} --print-search-dirs OUTPUT_VARIABLE IWYU_SEARCH_PATHS) + string(REGEX REPLACE ".*libraries: *=([^:]+):.*" "\\1/include" IWYU_EXTRA_INCLUDE_DIR ${IWYU_SEARCH_PATHS}) + find_program(IWYU_EXE NAMES include-what-you-use iwyu) + find_program(IWYU_TOOL NAMES iwyu_tool iwyu-tool iwyu_tool.py) + if (IWYU_EXE AND IWYU_TOOL) + add_custom_target( + iwyu + ${IWYU_TOOL} -o clang -p ${CMAKE_CURRENT_BINARY_DIR} -- -I${IWYU_EXTRA_INCLUDE_DIR} -Xiwyu --mapping_file=${CMAKE_CURRENT_SOURCE_DIR}/iwyu/iwyu-extra-map.imp + COMMENT "Running IWYU") + add_dependencies(iwyu lammps) + else() + message(FATAL_ERROR "To use IWYU you need the include-what-you-use/iwyu executable" + "and the iwyu-tool/iwyu_tool script installed in your PATH") + endif() +endif() + +####################################### +# select code sanitizer options +####################################### +set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, leak, thread, undefined)") +mark_as_advanced(ENABLE_SANITIZER) +set(ENABLE_SANITIZER_VALUES none address leak thread undefined) +set_property(CACHE ENABLE_SANITIZER PROPERTY STRINGS ${ENABLE_SANITIZER_VALUES}) +validate_option(ENABLE_SANITIZER ENABLE_SANITIZER_VALUES) +string(TOLOWER ${ENABLE_SANITIZER} ENABLE_SANITIZER) +if(NOT ENABLE_SANITIZER STREQUAL "none") + if((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") OR (${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")) + if(CMAKE_VERSION VERSION_LESS 3.13) + if(CMAKE_CXX_FLAGS) + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=${ENABLE_SANITIZER}") + else() + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} -fsanitize=${ENABLE_SANITIZER}") + endif() + else() + target_compile_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER}) + target_link_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER}) + endif() + else() + message(WARNING "ENABLE_SANITIZER option not supported by ${CMAKE_CXX_COMPILER_ID} compilers. Ignoring.") + set(ENABLE_SANITIZER "none") + endif() +endif() diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index bd94b9dbe5..9be6cfe54b 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -2,16 +2,16 @@ # an existing package selection without losing any other settings set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU - GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MISC MESSAGE MLIAP - MOLECULE MPIIO MSCG OPT PERI POEMS PYTHON QEQ REPLICA RIGID SHOCK - SNAP SPIN SRD VORONOI - USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK - USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP - USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD - USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP - USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP - USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ - USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF) + GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MESSAGE MISC MLIAP MOLECULE + MPIIO MSCG OPT PERI PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN + SRD VORONOI + USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-INTEL + USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD USER-MESONT USER-MGPT + USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP USER-PACE USER-PHONON + USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP USER-REACTION USER-REAXC + USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF + USER-VTK USER-YAFF) foreach(PKG ${ALL_PACKAGES}) set(PKG_${PKG} OFF CACHE BOOL "" FORCE) diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 438c119c4c..411fb09d6b 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -4,16 +4,16 @@ # with just a working C++ compiler and an MPI library. set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU - GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MISC MESSAGE MLIAP - MOLECULE MPIIO MSCG OPT PERI POEMS PYTHON QEQ REPLICA RIGID SHOCK - SNAP SPIN SRD VORONOI - USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK - USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP - USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD - USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP - USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP - USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ - USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF) + GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MESSAGE MISC MLIAP MOLECULE + MPIIO MSCG OPT PERI PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN + SRD VORONOI + USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-INTEL + USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD USER-MESONT USER-MGPT + USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP USER-PACE USER-PHONON + USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP USER-REACTION USER-REAXC + USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF + USER-VTK USER-YAFF) foreach(PKG ${ALL_PACKAGES}) set(PKG_${PKG} ON CACHE BOOL "" FORCE) diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index 0245b58cc7..c9abb00a15 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -1,10 +1,11 @@ # preset that turns off all packages that require some form of external # library or special compiler (fortran or cuda) or equivalent. -set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MPIIO MSCG PYTHON - VORONOI USER-ADIOS USER-ATC USER-AWPMD USER-H5MD USER-LB - USER-MOLFILE USER-MESONT USER-NETCDF USER-PLUMED USER-QMMM USER-QUIP - USER-SCAFACOS USER-SMD USER-VTK) +set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MESSAGE MPIIO MSCG + PYTHON VORONOI + USER-ADIOS USER-ATC USER-AWPMD USER-H5MD USER-LB USER-MOLFILE USER-MESONT + USER-NETCDF USER-PACE USER-PLUMED USER-QMMM USER-QUIP USER-SCAFACOS + USER-SMD USER-VTK) foreach(PKG ${PACKAGES_WITH_LIB}) set(PKG_${PKG} OFF CACHE BOOL "" FORCE) diff --git a/doc/Makefile b/doc/Makefile index 7deaaf2a2e..e49d42ca77 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -236,7 +236,7 @@ $(VENV): ) $(MATHJAX): - @git clone --depth 1 git://github.com/mathjax/MathJax.git $@ + @git clone -b 3.1.4 -c advice.detachedHead=0 --depth 1 git://github.com/mathjax/MathJax.git $@ $(TXT2RST) $(ANCHORCHECK): $(VENV) @( \ diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index 7adaffa67c..0d0a9f1791 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -12,11 +12,18 @@ reduces redundant implementations and encourages consistent behavior. I/O with status check ^^^^^^^^^^^^^^^^^^^^^ -These are wrappers around the corresponding C library calls like -``fgets()`` or ``fread()``. They will check if there were errors -on reading or an unexpected end-of-file state was reached. In that -case, the functions will stop the calculation with an error message, -indicating the name of the problematic file, if possible. +The the first two functions are wrappers around the corresponding C +library calls ``fgets()`` or ``fread()``. They will check if there +were errors on reading or an unexpected end-of-file state was reached. +In that case, the functions will stop with an error message, indicating +the name of the problematic file, if possible unless the *error* argument +is a NULL pointer. + +The :cpp:func:`read_lines_from_file` function will read the requested +number of lines of a maximum length into a buffer and will return 0 +if successful or 1 if not. It also guarantees that all lines are +terminated with a newline character and the entire buffer with a +NULL character. ---------- @@ -26,6 +33,9 @@ indicating the name of the problematic file, if possible. .. doxygenfunction:: sfread :project: progguide +.. doxygenfunction:: read_lines_from_file + :project: progguide + ---------- String to number conversions with validity check diff --git a/doc/src/fix_precession_spin.rst b/doc/src/fix_precession_spin.rst index 183753db5f..6a563bc32f 100644 --- a/doc/src/fix_precession_spin.rst +++ b/doc/src/fix_precession_spin.rst @@ -125,10 +125,10 @@ axis along the :math:`(1 1 1)`-type cube diagonals). :math:`K_2^c > diagonals. See chapter 2 of :ref:`(Skomski) ` for more details on cubic anisotropies. -Style *stt* is used to simulate the interaction between the spins and +Style *stt* is used to simulate the interaction between the spins and a spin-transfer torque. -See equation (7) of :ref:`(Chirac) ` for more details about the -implemented spin-transfer torque term. +See equation (7) of :ref:`(Chirac) ` for more details about the +implemented spin-transfer torque term. In all cases, the choice of :math:`(x y z)` only imposes the vector directions for the forces. Only the direction of the vector is @@ -139,12 +139,12 @@ Those styles can be combined within one single command line. .. note:: - The norm of all vectors defined with the precession/spin command + The norm of all vectors defined with the precession/spin command have to be non-zero. For example, defining "fix 1 all precession/spin zeeman 0.1 0.0 0.0 0.0" would result - in an error message. + in an error message. Since those vector components are used to compute the inverse of the - field (or anisotropy) vector norm, setting a zero-vector would result + field (or anisotropy) vector norm, setting a zero-vector would result in a division by zero. ---------- @@ -197,6 +197,6 @@ Oxford University Press. .. _Chirac1: -**(Chirac)** Chirac, Théophile, et al. Ultrafast antiferromagnetic -switching in NiO induced by spin transfer torques. +**(Chirac)** Chirac, Theophile, et al. Ultrafast antiferromagnetic +switching in NiO induced by spin transfer torques. Physical Review B 102.13 (2020): 134415. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index da0617ce91..cefed6949d 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -101,6 +101,7 @@ anisotropic anisotropies anisotropy ansi +antiferromagnetic antiquewhite Antisymmetrized antisymmetry @@ -2177,6 +2178,7 @@ nimpropers nimpropertypes Nimpropertype Ninteger +NiO Nissila nist nitride @@ -2188,6 +2190,7 @@ nl nlayers nlen Nlines +nlines nlo nlocal Nlocal @@ -2279,6 +2282,7 @@ Ntype ntypes Ntypes nucleotides +nullptr num numa numactl @@ -3163,6 +3167,7 @@ th thb thei Theodorou +Theophile Theor thermalization thermalize @@ -3315,6 +3320,7 @@ Uleft uloop Ulomek ulsph +Ultrafast uMech umin Umin @@ -3595,6 +3601,7 @@ ZBL Zc zcm Zeeman +zeeman Zemer Zepeda zflag diff --git a/lib/atc/LammpsInterface.cpp b/lib/atc/LammpsInterface.cpp index 5727af1904..b123331ee7 100644 --- a/lib/atc/LammpsInterface.cpp +++ b/lib/atc/LammpsInterface.cpp @@ -26,6 +26,7 @@ #include "bond.h" // bond potentials #include "comm.h" // #include "fix.h" +#include "utils.h" // ATC includes #include "ATC_Error.h" @@ -47,6 +48,7 @@ using std::pair; using std::string; using std::set; using LAMMPS_NS::bigint; +using LAMMPS_NS::utils::read_lines_from_file; namespace ATC { @@ -236,7 +238,7 @@ std::string LammpsInterface::read_file(std::string filename) const std::stringstream s; bool eof = false; while ( ! eof) { - eof = lammps_->comm->read_lines_from_file(fp,1,MAXLINE,buffer); + eof = read_lines_from_file(fp,1,MAXLINE,buffer,comm_rank(),lammps_->world); s << buffer; } fclose(fp); diff --git a/lib/gpu/geryon/nvd_kernel.h b/lib/gpu/geryon/nvd_kernel.h index c31b8cdf9b..798b12e53c 100644 --- a/lib/gpu/geryon/nvd_kernel.h +++ b/lib/gpu/geryon/nvd_kernel.h @@ -108,17 +108,14 @@ class UCL_Program { std::cerr << log << std::endl << "----------------------------------------------------------\n\n"; #endif - if (foutput != NULL) { - fprintf(foutput,"\n\n"); - fprintf(foutput, - "----------------------------------------------------------\n"); - fprintf(foutput," UCL Error: Error compiling PTX Program...\n"); - fprintf(foutput, - "----------------------------------------------------------\n"); - fprintf(foutput,"%s\n",log); - fprintf(foutput, - "----------------------------------------------------------\n"); - fprintf(foutput,"\n\n"); + if (foutput != nullptr) { + fprintf(foutput,"\n\n"); + fprintf(foutput, "----------------------------------------------------------\n"); + fprintf(foutput, " UCL Error: Error compiling PTX Program...\n"); + fprintf(foutput, "----------------------------------------------------------\n"); + fprintf(foutput, "%s\n",log->c_str()); + fprintf(foutput, "----------------------------------------------------------\n"); + fprintf(foutput,"\n\n"); } return UCL_COMPILE_ERROR; } diff --git a/lib/gpu/geryon/ocl_device.h b/lib/gpu/geryon/ocl_device.h index 435ee24dd3..4e9e42a3cf 100644 --- a/lib/gpu/geryon/ocl_device.h +++ b/lib/gpu/geryon/ocl_device.h @@ -728,6 +728,9 @@ void UCL_Device::print_all(std::ostream &out) { out << "\nDevice " << i << ": \"" << name(i).c_str() << "\"\n"; out << " Type of device: " << device_type_name(i).c_str() << std::endl; + out << " Supported OpenCL Version: " + << _properties[i].cl_device_version / 100 << "." + << _properties[i].cl_device_version % 100 << std::endl; out << " Is a subdevice: "; if (is_subdevice(i)) out << "Yes\n"; @@ -796,6 +799,16 @@ void UCL_Device::print_all(std::ostream &out) { out << "Yes\n"; else out << "No\n"; + out << " Subgroup support: "; + if (_properties[i].has_subgroup_support) + out << "Yes\n"; + else + out << "No\n"; + out << " Shuffle support: "; + if (_properties[i].has_shuffle_support) + out << "Yes\n"; + else + out << "No\n"; } } } diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp index d35919105d..6aad138aa1 100644 --- a/lib/gpu/lal_base_atomic.cpp +++ b/lib/gpu/lal_base_atomic.cpp @@ -335,7 +335,7 @@ void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, _compiled=true; #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) - if (dev.cl_device_version() >= 210) { + if (dev.has_subgroup_support()) { size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size); #if defined(LAL_OCL_EV_JIT) mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index b0d08e4df7..9045420425 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -348,7 +348,7 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str, _compiled=true; #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) - if (dev.cl_device_version() >= 210) { + if (dev.has_subgroup_support()) { size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size); #if defined(LAL_OCL_EV_JIT) mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 9781065b13..439637cbde 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -356,7 +356,7 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str, _compiled=true; #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) - if (dev.cl_device_version() >= 210) { + if (dev.has_subgroup_support()) { size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size); #if defined(LAL_OCL_EV_JIT) mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index 4b6a964bfb..d3c3353415 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -356,7 +356,7 @@ void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str, _compiled=true; #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) - if (dev.cl_device_version() >= 210) { + if (dev.has_subgroup_support()) { size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size); #if defined(LAL_OCL_EV_JIT) mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index 98411a8033..2e22b2f602 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -554,7 +554,7 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, _compiled=true; #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) - if (dev.cl_device_version() >= 210) { + if (dev.has_subgroup_support()) { size_t mx_subgroup_sz = k_lj_fast.max_subgroup_size(_block_size); mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid.max_subgroup_size(_block_size)); mx_subgroup_sz = std::min(mx_subgroup_sz, k_sphere_ellipsoid.max_subgroup_size(_block_size)); diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index 660385eb56..15ef20230d 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -461,7 +461,7 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, _compiled=true; #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)) - if (dev.cl_device_version() >= 210) { + if (dev.has_subgroup_support()) { size_t mx_subgroup_sz = k_pair.max_subgroup_size(_block_size); mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_center.max_subgroup_size(_block_size)); mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end.max_subgroup_size(_block_size)); diff --git a/lib/gpu/lal_neighbor.h b/lib/gpu/lal_neighbor.h index 5939567a41..fb854a706c 100644 --- a/lib/gpu/lal_neighbor.h +++ b/lib/gpu/lal_neighbor.h @@ -26,8 +26,8 @@ #if !defined(USE_OPENCL) && !defined(USE_HIP) #ifndef LAL_USE_OLD_NEIGHBOR -// Issue with incorrect results with CUDA 11.2 -#if (CUDA_VERSION > 11019) && (CUDA_VERSION < 11030) +// Issue with incorrect results with CUDA >= 11.2 +#if (CUDA_VERSION > 11019) #define LAL_USE_OLD_NEIGHBOR #endif #endif diff --git a/lib/gpu/lal_neighbor_gpu.cu b/lib/gpu/lal_neighbor_gpu.cu index 2aca505396..b6db97f68a 100644 --- a/lib/gpu/lal_neighbor_gpu.cu +++ b/lib/gpu/lal_neighbor_gpu.cu @@ -34,8 +34,8 @@ _texture_2d( pos_tex,int4); #endif #ifdef NV_KERNEL -#if (__CUDACC_VER_MAJOR__ == 11) && (__CUDACC_VER_MINOR__ == 2) -// Issue with incorrect results in CUDA 11.2 +#if (__CUDACC_VER_MAJOR__ == 11) && (__CUDACC_VER_MINOR__ >= 2) +// Issue with incorrect results in CUDA >= 11.2 #define LAL_USE_OLD_NEIGHBOR #endif #endif diff --git a/src/ASPHERE/compute_erotate_asphere.h b/src/ASPHERE/compute_erotate_asphere.h index 23e30d7c93..93244dd7e6 100644 --- a/src/ASPHERE/compute_erotate_asphere.h +++ b/src/ASPHERE/compute_erotate_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h index 5ecbf8057a..61d3162d6c 100644 --- a/src/ASPHERE/compute_temp_asphere.h +++ b/src/ASPHERE/compute_temp_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nh_asphere.h b/src/ASPHERE/fix_nh_asphere.h index a5d8c3da6d..4c82a1b83c 100644 --- a/src/ASPHERE/fix_nh_asphere.h +++ b/src/ASPHERE/fix_nh_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nph_asphere.h b/src/ASPHERE/fix_nph_asphere.h index b0a5f19026..7e68e31048 100644 --- a/src/ASPHERE/fix_nph_asphere.h +++ b/src/ASPHERE/fix_nph_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h index e8603e1395..5a3867e4eb 100644 --- a/src/ASPHERE/fix_npt_asphere.h +++ b/src/ASPHERE/fix_npt_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h index 72442e9a62..f3b3e66429 100644 --- a/src/ASPHERE/fix_nve_asphere.h +++ b/src/ASPHERE/fix_nve_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h index d15a88ffd6..eb65a928c8 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.h +++ b/src/ASPHERE/fix_nve_asphere_noforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_line.h b/src/ASPHERE/fix_nve_line.h index 2dc1a2961e..aa1711bbe7 100644 --- a/src/ASPHERE/fix_nve_line.h +++ b/src/ASPHERE/fix_nve_line.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_tri.h b/src/ASPHERE/fix_nve_tri.h index 57b7ad9918..b7f07755b5 100644 --- a/src/ASPHERE/fix_nve_tri.h +++ b/src/ASPHERE/fix_nve_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h index 63a4e487cc..cd03b3ff63 100644 --- a/src/ASPHERE/fix_nvt_asphere.h +++ b/src/ASPHERE/fix_nvt_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h index 7ab8bf72ba..8e07156ce0 100644 --- a/src/ASPHERE/pair_gayberne.h +++ b/src/ASPHERE/pair_gayberne.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h index 8722352e59..05e5a92cb1 100644 --- a/src/ASPHERE/pair_line_lj.h +++ b/src/ASPHERE/pair_line_lj.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h index 9369208849..073c8b840a 100644 --- a/src/ASPHERE/pair_resquared.h +++ b/src/ASPHERE/pair_resquared.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h index 287484887c..a92e0e1f89 100644 --- a/src/ASPHERE/pair_tri_lj.h +++ b/src/ASPHERE/pair_tri_lj.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_nparticle.h b/src/BODY/body_nparticle.h index c598fc8086..0853dfb341 100644 --- a/src/BODY/body_nparticle.h +++ b/src/BODY/body_nparticle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_rounded_polygon.h b/src/BODY/body_rounded_polygon.h index f5129418c4..3bd5925069 100644 --- a/src/BODY/body_rounded_polygon.h +++ b/src/BODY/body_rounded_polygon.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_rounded_polyhedron.h b/src/BODY/body_rounded_polyhedron.h index 5aead799c3..ef4508180c 100644 --- a/src/BODY/body_rounded_polyhedron.h +++ b/src/BODY/body_rounded_polyhedron.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/compute_body_local.h b/src/BODY/compute_body_local.h index e2ff9a38bd..ddbaf3b797 100644 --- a/src/BODY/compute_body_local.h +++ b/src/BODY/compute_body_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/compute_temp_body.h b/src/BODY/compute_temp_body.h index 33fdb13ec8..1b272eefa7 100644 --- a/src/BODY/compute_temp_body.h +++ b/src/BODY/compute_temp_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nh_body.h b/src/BODY/fix_nh_body.h index 80fa9d53e0..8a80dd4148 100644 --- a/src/BODY/fix_nh_body.h +++ b/src/BODY/fix_nh_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nph_body.cpp b/src/BODY/fix_nph_body.cpp index a876ac9dc7..ca3923d278 100644 --- a/src/BODY/fix_nph_body.cpp +++ b/src/BODY/fix_nph_body.cpp @@ -18,11 +18,8 @@ #include "fix_nph_body.h" #include "error.h" -#include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/BODY/fix_nph_body.h b/src/BODY/fix_nph_body.h index a2e80caf38..6dcbb470ad 100644 --- a/src/BODY/fix_nph_body.h +++ b/src/BODY/fix_nph_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp index bc669fc971..3aacfe7f65 100644 --- a/src/BODY/fix_npt_body.cpp +++ b/src/BODY/fix_npt_body.cpp @@ -18,11 +18,8 @@ #include "fix_npt_body.h" #include "error.h" -#include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/BODY/fix_npt_body.h b/src/BODY/fix_npt_body.h index 24f6701dad..cd4eaff073 100644 --- a/src/BODY/fix_npt_body.h +++ b/src/BODY/fix_npt_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nve_body.h b/src/BODY/fix_nve_body.h index f33b5863fc..efb48df2ea 100644 --- a/src/BODY/fix_nve_body.h +++ b/src/BODY/fix_nve_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp index 442aed2c94..6209e1db2f 100644 --- a/src/BODY/fix_nvt_body.cpp +++ b/src/BODY/fix_nvt_body.cpp @@ -21,8 +21,6 @@ #include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/BODY/fix_nvt_body.h b/src/BODY/fix_nvt_body.h index 26cc422baa..df27086222 100644 --- a/src/BODY/fix_nvt_body.h +++ b/src/BODY/fix_nvt_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp index 574138fc67..0b50b985da 100644 --- a/src/BODY/fix_wall_body_polygon.cpp +++ b/src/BODY/fix_wall_body_polygon.cpp @@ -16,18 +16,20 @@ ------------------------------------------------------------------------- */ #include "fix_wall_body_polygon.h" -#include -#include + #include "atom.h" #include "atom_vec_body.h" #include "body_rounded_polygon.h" #include "domain.h" -#include "update.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "math_extra.h" #include "memory.h" -#include "error.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/BODY/fix_wall_body_polygon.h b/src/BODY/fix_wall_body_polygon.h index b71dcb0683..e1b900bd7b 100644 --- a/src/BODY/fix_wall_body_polygon.h +++ b/src/BODY/fix_wall_body_polygon.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_wall_body_polyhedron.h b/src/BODY/fix_wall_body_polyhedron.h index 7479f79e23..e3e7c64669 100644 --- a/src/BODY/fix_wall_body_polyhedron.h +++ b/src/BODY/fix_wall_body_polyhedron.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp index 3ec0e4bbe6..68321f3b70 100644 --- a/src/BODY/pair_body_nparticle.cpp +++ b/src/BODY/pair_body_nparticle.cpp @@ -12,18 +12,19 @@ ------------------------------------------------------------------------- */ #include "pair_body_nparticle.h" -#include -#include -#include "math_extra.h" + #include "atom.h" #include "atom_vec_body.h" #include "body_nparticle.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" #include "error.h" +#include "force.h" +#include "math_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include +#include using namespace LAMMPS_NS; diff --git a/src/BODY/pair_body_nparticle.h b/src/BODY/pair_body_nparticle.h index 9c7d832b64..d396291df2 100644 --- a/src/BODY/pair_body_nparticle.h +++ b/src/BODY/pair_body_nparticle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_rounded_polygon.h b/src/BODY/pair_body_rounded_polygon.h index aabe86270c..98eda90a88 100644 --- a/src/BODY/pair_body_rounded_polygon.h +++ b/src/BODY/pair_body_rounded_polygon.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_rounded_polyhedron.h b/src/BODY/pair_body_rounded_polyhedron.h index 369f394c50..332432e533 100644 --- a/src/BODY/pair_body_rounded_polyhedron.h +++ b/src/BODY/pair_body_rounded_polyhedron.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h index cc155747ac..cfefe507b7 100644 --- a/src/CLASS2/angle_class2.h +++ b/src/CLASS2/angle_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h index f83fecfce0..bf15f34cd4 100644 --- a/src/CLASS2/bond_class2.h +++ b/src/CLASS2/bond_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index 32cd289137..4169b4a0f6 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index cac805046a..4fb94f257f 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index 7680498a07..a0402373c1 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, 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 diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index f33502e23a..9fc8b57de7 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index 7b68382295..47e8077afe 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/fix_wall_colloid.h b/src/COLLOID/fix_wall_colloid.h index 59b079f86e..92691a95e9 100644 --- a/src/COLLOID/fix_wall_colloid.h +++ b/src/COLLOID/fix_wall_colloid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_brownian.h b/src/COLLOID/pair_brownian.h index 8745078522..8d3795c7fa 100644 --- a/src/COLLOID/pair_brownian.h +++ b/src/COLLOID/pair_brownian.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_brownian_poly.h b/src/COLLOID/pair_brownian_poly.h index 7808583876..875ce5b75d 100644 --- a/src/COLLOID/pair_brownian_poly.h +++ b/src/COLLOID/pair_brownian_poly.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_colloid.h b/src/COLLOID/pair_colloid.h index 24ebb9953c..6b52abe7db 100644 --- a/src/COLLOID/pair_colloid.h +++ b/src/COLLOID/pair_colloid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h index c2c4c6c417..2c66b7e324 100644 --- a/src/COLLOID/pair_lubricate.h +++ b/src/COLLOID/pair_lubricate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricateU.h b/src/COLLOID/pair_lubricateU.h index 4968c665a6..f588e21cda 100644 --- a/src/COLLOID/pair_lubricateU.h +++ b/src/COLLOID/pair_lubricateU.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricateU_poly.h b/src/COLLOID/pair_lubricateU_poly.h index 0f22809cf2..35d5ad082a 100644 --- a/src/COLLOID/pair_lubricateU_poly.h +++ b/src/COLLOID/pair_lubricateU_poly.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricate_poly.h b/src/COLLOID/pair_lubricate_poly.h index 5e58b24254..add7d2e3e3 100644 --- a/src/COLLOID/pair_lubricate_poly.h +++ b/src/COLLOID/pair_lubricate_poly.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp index 36074a1a21..5b1a4e4e83 100644 --- a/src/COLLOID/pair_yukawa_colloid.cpp +++ b/src/COLLOID/pair_yukawa_colloid.cpp @@ -16,13 +16,14 @@ ------------------------------------------------------------------------- */ #include "pair_yukawa_colloid.h" -#include + #include "atom.h" -#include "atom_vec.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" #include "error.h" +#include "force.h" +#include "neigh_list.h" +#include "neighbor.h" + +#include using namespace LAMMPS_NS; diff --git a/src/COLLOID/pair_yukawa_colloid.h b/src/COLLOID/pair_yukawa_colloid.h index ac15d535b3..72ee88e7b6 100644 --- a/src/COLLOID/pair_yukawa_colloid.h +++ b/src/COLLOID/pair_yukawa_colloid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_atom_gz.h b/src/COMPRESS/dump_atom_gz.h index d540f5300a..7aa42ced5a 100644 --- a/src/COMPRESS/dump_atom_gz.h +++ b/src/COMPRESS/dump_atom_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_atom_zstd.h b/src/COMPRESS/dump_atom_zstd.h index 30108eeee9..a1ff05f040 100644 --- a/src/COMPRESS/dump_atom_zstd.h +++ b/src/COMPRESS/dump_atom_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_cfg_gz.h b/src/COMPRESS/dump_cfg_gz.h index 2844902a38..2294198340 100644 --- a/src/COMPRESS/dump_cfg_gz.h +++ b/src/COMPRESS/dump_cfg_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_cfg_zstd.h b/src/COMPRESS/dump_cfg_zstd.h index 6f4fe8face..1caf5ce657 100644 --- a/src/COMPRESS/dump_cfg_zstd.h +++ b/src/COMPRESS/dump_cfg_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_custom_gz.h b/src/COMPRESS/dump_custom_gz.h index db30b944ec..a8e499891c 100644 --- a/src/COMPRESS/dump_custom_gz.h +++ b/src/COMPRESS/dump_custom_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_custom_zstd.h b/src/COMPRESS/dump_custom_zstd.h index ce3f1325c5..679a908192 100644 --- a/src/COMPRESS/dump_custom_zstd.h +++ b/src/COMPRESS/dump_custom_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_local_gz.h b/src/COMPRESS/dump_local_gz.h index 7feb6a8945..93b605e0b9 100644 --- a/src/COMPRESS/dump_local_gz.h +++ b/src/COMPRESS/dump_local_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_local_zstd.h b/src/COMPRESS/dump_local_zstd.h index 398b1c3337..9d192679ee 100644 --- a/src/COMPRESS/dump_local_zstd.h +++ b/src/COMPRESS/dump_local_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_xyz_gz.h b/src/COMPRESS/dump_xyz_gz.h index 2fce0a3f5a..02903ddb8e 100644 --- a/src/COMPRESS/dump_xyz_gz.h +++ b/src/COMPRESS/dump_xyz_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_xyz_zstd.h b/src/COMPRESS/dump_xyz_zstd.h index 2422341557..56204c350b 100644 --- a/src/COMPRESS/dump_xyz_zstd.h +++ b/src/COMPRESS/dump_xyz_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/gz_file_writer.h b/src/COMPRESS/gz_file_writer.h index 28473b1164..669931399b 100644 --- a/src/COMPRESS/gz_file_writer.h +++ b/src/COMPRESS/gz_file_writer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -19,9 +19,10 @@ #define LMP_GZ_FILE_WRITER_H #include "file_writer.h" + +#include #include #include -#include namespace LAMMPS_NS { @@ -40,8 +41,6 @@ public: void setCompressionLevel(int level); }; - - } #endif diff --git a/src/COMPRESS/zstd_file_writer.h b/src/COMPRESS/zstd_file_writer.h index a4dbbdff64..030a01690a 100644 --- a/src/COMPRESS/zstd_file_writer.h +++ b/src/COMPRESS/zstd_file_writer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -21,9 +21,9 @@ #define LMP_ZSTD_FILE_WRITER_H #include "file_writer.h" + #include #include -#include namespace LAMMPS_NS { @@ -47,8 +47,6 @@ public: void setCompressionLevel(int level); void setChecksum(bool enabled); }; - - } #endif diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h index 3e93e4a68c..c05d96415b 100644 --- a/src/CORESHELL/compute_temp_cs.h +++ b/src/CORESHELL/compute_temp_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.h b/src/CORESHELL/pair_born_coul_dsf_cs.h index a49df5971c..a3bd036fc6 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.h +++ b/src/CORESHELL/pair_born_coul_dsf_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_long_cs.h b/src/CORESHELL/pair_born_coul_long_cs.h index 68c29e4fc2..fdf50e0d88 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.h +++ b/src/CORESHELL/pair_born_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.h b/src/CORESHELL/pair_born_coul_wolf_cs.h index 00bbd5874c..a6e2625942 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.h +++ b/src/CORESHELL/pair_born_coul_wolf_cs.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_buck_coul_long_cs.h b/src/CORESHELL/pair_buck_coul_long_cs.h index d6b117d677..bdca1fe5a8 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.h +++ b/src/CORESHELL/pair_buck_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_coul_long_cs.h b/src/CORESHELL/pair_coul_long_cs.h index 48c1acb691..377c025000 100644 --- a/src/CORESHELL/pair_coul_long_cs.h +++ b/src/CORESHELL/pair_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_coul_wolf_cs.h b/src/CORESHELL/pair_coul_wolf_cs.h index 8d98b1bbc6..b6369d4091 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.h +++ b/src/CORESHELL/pair_coul_wolf_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.h b/src/CORESHELL/pair_lj_class2_coul_long_cs.h index b37685bda1..50833881ec 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.h b/src/CORESHELL/pair_lj_cut_coul_long_cs.h index ba67e14978..e9fbc151d0 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index 2030892a43..5239b8c13b 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.h b/src/DIPOLE/pair_lj_cut_dipole_cut.h index 2cf38bb865..70e898f3eb 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.h +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h index 365ca3cf51..012b2b546e 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.h +++ b/src/DIPOLE/pair_lj_long_dipole_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index 29a0907915..594a9fc144 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nh_gpu.h b/src/GPU/fix_nh_gpu.h index edd210e813..6c764b7687 100644 --- a/src/GPU/fix_nh_gpu.h +++ b/src/GPU/fix_nh_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h index 2684935fe5..1b9f7066ac 100644 --- a/src/GPU/fix_npt_gpu.h +++ b/src/GPU/fix_npt_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h index 3c67e0e024..55b412c851 100644 --- a/src/GPU/fix_nve_asphere_gpu.h +++ b/src/GPU/fix_nve_asphere_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h index 1042d4eadd..671e3a1376 100644 --- a/src/GPU/fix_nve_gpu.h +++ b/src/GPU/fix_nve_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h index 7ccba97040..2623f92197 100644 --- a/src/GPU/fix_nvt_gpu.h +++ b/src/GPU/fix_nvt_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/gpu_extra.h b/src/GPU/gpu_extra.h index 1a957c9aef..81d2a6a511 100644 --- a/src/GPU/gpu_extra.h +++ b/src/GPU/gpu_extra.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_beck_gpu.h b/src/GPU/pair_beck_gpu.h index 8fd2cfad45..3500c7f765 100644 --- a/src/GPU/pair_beck_gpu.h +++ b/src/GPU/pair_beck_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 95c3df7b09..5782ff5969 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -16,28 +16,21 @@ ------------------------------------------------------------------------- */ #include "pair_born_coul_long_cs_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/GPU/pair_born_coul_long_cs_gpu.h b/src/GPU/pair_born_coul_long_cs_gpu.h index 65c80157f2..db8d015bce 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.h +++ b/src/GPU/pair_born_coul_long_cs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index dbd55ef041..5b27e96cbd 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -16,28 +16,21 @@ ------------------------------------------------------------------------- */ #include "pair_born_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h index e929826a24..d9734fc401 100644 --- a/src/GPU/pair_born_coul_long_gpu.h +++ b/src/GPU/pair_born_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 9663c4be51..0c3e36265f 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_born_coul_wolf_cs_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.h b/src/GPU/pair_born_coul_wolf_cs_gpu.h index 5f4f4ea35c..92f6b163ab 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.h +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index 8db3761f1f..1cd91e2d61 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_born_coul_wolf_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/GPU/pair_born_coul_wolf_gpu.h b/src/GPU/pair_born_coul_wolf_gpu.h index 6eb03f3e1a..6ca528c606 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.h +++ b/src/GPU/pair_born_coul_wolf_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 3454adda18..f7d383b528 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_born_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_born_gpu.h b/src/GPU/pair_born_gpu.h index d8ccbe0029..31aa978761 100644 --- a/src/GPU/pair_born_gpu.h +++ b/src/GPU/pair_born_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index ec002289f2..fe3e8f092c 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_buck_coul_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_buck_coul_cut_gpu.h b/src/GPU/pair_buck_coul_cut_gpu.h index d4e9a81d7b..9e81a88b19 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.h +++ b/src/GPU/pair_buck_coul_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index 913f68f4c4..0c23141060 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_buck_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_buck_coul_long_gpu.h b/src/GPU/pair_buck_coul_long_gpu.h index 3925209ae1..741aaeb641 100644 --- a/src/GPU/pair_buck_coul_long_gpu.h +++ b/src/GPU/pair_buck_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index 4f091eede5..81bd987850 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_buck_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_buck_gpu.h b/src/GPU/pair_buck_gpu.h index 4cd34db782..5b29bc7125 100644 --- a/src/GPU/pair_buck_gpu.h +++ b/src/GPU/pair_buck_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index 070b103ddf..d5391aeede 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -16,26 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_colloid_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_colloid_gpu.h b/src/GPU/pair_colloid_gpu.h index 78ecfbc59a..6face4ea25 100644 --- a/src/GPU/pair_colloid_gpu.h +++ b/src/GPU/pair_colloid_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index fc4a44adc4..ef9b2dff4d 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_coul_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_coul_cut_gpu.h b/src/GPU/pair_coul_cut_gpu.h index 352147dbb9..10b1f4510e 100644 --- a/src/GPU/pair_coul_cut_gpu.h +++ b/src/GPU/pair_coul_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index 1104175046..ca5cb7df9a 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_coul_debye_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_coul_debye_gpu.h b/src/GPU/pair_coul_debye_gpu.h index 9cc379d1ed..1fe4a05c8d 100644 --- a/src/GPU/pair_coul_debye_gpu.h +++ b/src/GPU/pair_coul_debye_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 85cd978f33..d988a47681 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_coul_dsf_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define MY_PIS 1.77245385090551602729 #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/GPU/pair_coul_dsf_gpu.h b/src/GPU/pair_coul_dsf_gpu.h index 526b30a5c5..413ef2468e 100644 --- a/src/GPU/pair_coul_dsf_gpu.h +++ b/src/GPU/pair_coul_dsf_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index 84b6a665db..f924f2c925 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_coul_long_cs_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; #define EWALD_F 1.12837917 diff --git a/src/GPU/pair_coul_long_cs_gpu.h b/src/GPU/pair_coul_long_cs_gpu.h index 95ed8d0182..8e712e384c 100644 --- a/src/GPU/pair_coul_long_cs_gpu.h +++ b/src/GPU/pair_coul_long_cs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index d27b4650ba..e1d51b1359 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h index 7cfb55cd9f..6e580302de 100644 --- a/src/GPU/pair_coul_long_gpu.h +++ b/src/GPU/pair_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index 884834d94a..f66fc6d594 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_dpd_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "random_mars.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_dpd_gpu.h b/src/GPU/pair_dpd_gpu.h index e9d91b7ae0..a83d30101c 100644 --- a/src/GPU/pair_dpd_gpu.h +++ b/src/GPU/pair_dpd_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index 507461fd23..957bb938f3 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_dpd_tstat_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "random_mars.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_dpd_tstat_gpu.h b/src/GPU/pair_dpd_tstat_gpu.h index f36944d6d6..e59e767f6a 100644 --- a/src/GPU/pair_dpd_tstat_gpu.h +++ b/src/GPU/pair_dpd_tstat_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index add3a3ca7a..fe2cc92450 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -16,23 +16,23 @@ ------------------------------------------------------------------------- */ #include "pair_eam_alloy_gpu.h" -#include -#include #include "atom.h" -#include "force.h" #include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "gpu_extra.h" #include "domain.h" - +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "potential_file_reader.h" #include "suffix.h" #include "tokenizer.h" -#include "potential_file_reader.h" + +#include +#include using namespace LAMMPS_NS; @@ -389,7 +389,7 @@ void PairEAMAlloyGPU::read_file(char *filename) ValueTokenizer values = reader.next_values(1); file->nelements = values.next_int(); - if (values.count() != file->nelements + 1) + if ((int)values.count() != file->nelements + 1) error->one(FLERR,"Incorrect element names in EAM potential file"); file->elements = new char*[file->nelements]; diff --git a/src/GPU/pair_eam_alloy_gpu.h b/src/GPU/pair_eam_alloy_gpu.h index 3cd78ea511..250e1f5540 100644 --- a/src/GPU/pair_eam_alloy_gpu.h +++ b/src/GPU/pair_eam_alloy_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 394b520a73..b92e348ddf 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -16,23 +16,23 @@ ------------------------------------------------------------------------- */ #include "pair_eam_fs_gpu.h" -#include -#include #include "atom.h" -#include "force.h" #include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "gpu_extra.h" #include "domain.h" -#include "suffix.h" - -#include "tokenizer.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "potential_file_reader.h" +#include "suffix.h" +#include "tokenizer.h" + +#include +#include using namespace LAMMPS_NS; @@ -388,7 +388,7 @@ void PairEAMFSGPU::read_file(char *filename) ValueTokenizer values = reader.next_values(1); file->nelements = values.next_int(); - if (values.count() != file->nelements + 1) + if ((int)values.count() != file->nelements + 1) error->one(FLERR,"Incorrect element names in EAM potential file"); file->elements = new char*[file->nelements]; diff --git a/src/GPU/pair_eam_fs_gpu.h b/src/GPU/pair_eam_fs_gpu.h index 53825f2e8a..819f37e554 100644 --- a/src/GPU/pair_eam_fs_gpu.h +++ b/src/GPU/pair_eam_fs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index fada4febb5..2ed72a3b08 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -16,22 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_eam_gpu.h" -#include -#include -#include #include "atom.h" -#include "force.h" #include "comm.h" #include "domain.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" #include "error.h" -#include "neigh_request.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define MAXLINE 1024 using namespace LAMMPS_NS; diff --git a/src/GPU/pair_eam_gpu.h b/src/GPU/pair_eam_gpu.h index 09566f7de9..857b5d59b1 100644 --- a/src/GPU/pair_eam_gpu.h +++ b/src/GPU/pair_eam_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 04fc65dd06..8431ce1b67 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_gauss_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_gauss_gpu.h b/src/GPU/pair_gauss_gpu.h index bda2e2644a..5fe30a68bd 100644 --- a/src/GPU/pair_gauss_gpu.h +++ b/src/GPU/pair_gauss_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index c5e0a1afb5..d7adb5c657 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -16,28 +16,22 @@ ------------------------------------------------------------------------- */ #include "pair_gayberne_gpu.h" -#include -#include -#include -#include "math_extra.h" #include "atom.h" -#include "atom_vec.h" #include "atom_vec_ellipsoid.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" #include "domain.h" -#include "update.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "math_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h index 88197f06bd..d86a9c2187 100644 --- a/src/GPU/pair_gayberne_gpu.h +++ b/src/GPU/pair_gayberne_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 33774078d5..016147cb6e 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj96_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj96_cut_gpu.h b/src/GPU/pair_lj96_cut_gpu.h index d0acbfe350..2296e04212 100644 --- a/src/GPU/pair_lj96_cut_gpu.h +++ b/src/GPU/pair_lj96_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp index 4d8d67cdca..a40da25da8 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp @@ -15,23 +15,18 @@ Contributing author: Mike Brown (SNL) ------------------------------------------------------------------------- */ -#include -#include -#include -#include #include "pair_lj_charmm_coul_charmm_gpu.h" + #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" + +#include using namespace LAMMPS_NS; @@ -205,8 +200,8 @@ double PairLJCharmmCoulCharmmGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairLJCharmmCoulCharmmGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, - int *numneigh, int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h index d80730ca5c..3e84d9abaf 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 42e869207e..1fc8ba1c5f 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_charmm_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h index 3c21ef4f37..910646a2c8 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index ae5321bc4f..87dda4f190 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_class2_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h index 8fe8a1c6db..6c171c0498 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.h +++ b/src/GPU/pair_lj_class2_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index e32561ab59..4e224cb2d3 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -18,20 +18,14 @@ #include "pair_lj_class2_gpu.h" #include "atom.h" -#include "atom_vec.h" -#include "comm.h" #include "domain.h" #include "error.h" #include "force.h" #include "gpu_extra.h" -#include "integrate.h" -#include "memory.h" #include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "suffix.h" -#include "universe.h" -#include "update.h" #include diff --git a/src/GPU/pair_lj_class2_gpu.h b/src/GPU/pair_lj_class2_gpu.h index 470d15bc4a..46eda57f17 100644 --- a/src/GPU/pair_lj_class2_gpu.h +++ b/src/GPU/pair_lj_class2_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 73839bdbed..1c9b9a0820 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -18,23 +18,16 @@ #include "pair_lj_cubic_gpu.h" #include "atom.h" -#include "atom_vec.h" -#include "comm.h" #include "domain.h" #include "error.h" #include "force.h" #include "gpu_extra.h" -#include "integrate.h" -#include "memory.h" #include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "suffix.h" -#include "universe.h" -#include "update.h" #include -#include #include "pair_lj_cubic_const.h" diff --git a/src/GPU/pair_lj_cubic_gpu.h b/src/GPU/pair_lj_cubic_gpu.h index cdfc157e8e..855c1282e5 100644 --- a/src/GPU/pair_lj_cubic_gpu.h +++ b/src/GPU/pair_lj_cubic_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 1583395f82..0a1076aef8 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.h b/src/GPU/pair_lj_cut_coul_cut_gpu.h index 97d661c83f..7efe61f18a 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.h +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index d83678bd9f..75a16ae210 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_debye_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.h b/src/GPU/pair_lj_cut_coul_debye_gpu.h index 6b0f2ed8d7..12ac8b64cc 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.h +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index 3a29d7e5a2..e3500ce60d 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -17,25 +17,19 @@ #include "pair_lj_cut_coul_dsf_gpu.h" #include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define MY_PIS 1.77245385090551602729 #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.h b/src/GPU/pair_lj_cut_coul_dsf_gpu.h index 93cc5f6f3d..e86d008c29 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.h +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 34e31fc044..3ac52c08c5 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h index cea285fa04..eefb1c928d 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.h +++ b/src/GPU/pair_lj_cut_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index 2fd1d55b54..f92c83bcf7 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_msm_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.h b/src/GPU/pair_lj_cut_coul_msm_gpu.h index ca18ca89e4..b8d7382333 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.h +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index 93af562ed0..b15822bde9 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -16,25 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_dipole_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.h b/src/GPU/pair_lj_cut_dipole_cut_gpu.h index b665137955..6ddfff47f0 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 9ec2bec258..d9d38d4cb0 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -16,27 +16,22 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_dipole_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "kspace.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include +#include #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.h b/src/GPU/pair_lj_cut_dipole_long_gpu.h index dc72921583..44695fcd28 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index 1de70701f0..65fed01321 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_cut_gpu.h b/src/GPU/pair_lj_cut_gpu.h index d0587d0a46..b86946f149 100644 --- a/src/GPU/pair_lj_cut_gpu.h +++ b/src/GPU/pair_lj_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index c63d1a4e91..67dcd6d0b6 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -15,30 +15,24 @@ Contributing author: Vsevolod Nikolskiy (HSE) ------------------------------------------------------------------------- */ -#include -#include - -#include #include "pair_lj_cut_tip4p_long_gpu.h" -#include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" -#include "domain.h" -#include "kspace.h" + #include "angle.h" +#include "atom.h" #include "bond.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h index e7ba93afb2..87ddce85bb 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.h +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index af042bef42..d5a23507ae 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_expand_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.h b/src/GPU/pair_lj_expand_coul_long_gpu.h index 4b39d8679b..662da29786 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.h +++ b/src/GPU/pair_lj_expand_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index 87605af1a4..234173651d 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_expand_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_expand_gpu.h b/src/GPU/pair_lj_expand_gpu.h index f031fe5f6c..7e1536f366 100644 --- a/src/GPU/pair_lj_expand_gpu.h +++ b/src/GPU/pair_lj_expand_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index b45d757ef4..df5d6aee89 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -16,27 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_gromacs_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_gromacs_gpu.h b/src/GPU/pair_lj_gromacs_gpu.h index 4f00662021..689abc0223 100644 --- a/src/GPU/pair_lj_gromacs_gpu.h +++ b/src/GPU/pair_lj_gromacs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index 97b53fec33..5b7cb1fa67 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_sdk_coul_long_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" -#include "kspace.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "kspace.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_sdk_coul_long_gpu.h index 3248e94977..10a45c3c8d 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.h +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index cd6f4bc544..1cfacfde83 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_lj_sdk_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/GPU/pair_lj_sdk_gpu.h index 3865b34046..dcbb82bca6 100644 --- a/src/GPU/pair_lj_sdk_gpu.h +++ b/src/GPU/pair_lj_sdk_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index cb7a889ed5..033c0c1d62 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -16,25 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_lj_sf_dipole_sf_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h index 79df327293..050fa472fc 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.h +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index e72c12da79..f2cfbc2637 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_mie_cut_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_mie_cut_gpu.h b/src/GPU/pair_mie_cut_gpu.h index 2e9096e172..4520895ed5 100644 --- a/src/GPU/pair_mie_cut_gpu.h +++ b/src/GPU/pair_mie_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 507edd33f4..024346afb2 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_morse_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_morse_gpu.h b/src/GPU/pair_morse_gpu.h index 23bfc431c0..663b4b8c6b 100644 --- a/src/GPU/pair_morse_gpu.h +++ b/src/GPU/pair_morse_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 90a7af1d0e..18817bf551 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -16,28 +16,22 @@ ------------------------------------------------------------------------- */ #include "pair_resquared_gpu.h" -#include -#include -#include -#include "math_extra.h" #include "atom.h" -#include "atom_vec.h" #include "atom_vec_ellipsoid.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" #include "domain.h" -#include "update.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "math_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h index ab87ff80b5..40bbee1f4f 100644 --- a/src/GPU/pair_resquared_gpu.h +++ b/src/GPU/pair_resquared_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index 66bd6deb8f..0c963e947c 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -16,27 +16,20 @@ ------------------------------------------------------------------------- */ #include "pair_soft_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" #include "math_const.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_soft_gpu.h b/src/GPU/pair_soft_gpu.h index 61e8ee3db5..401d1035fd 100644 --- a/src/GPU/pair_soft_gpu.h +++ b/src/GPU/pair_soft_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index b819580488..1603704b9b 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_sw_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_sw_gpu.h b/src/GPU/pair_sw_gpu.h index 95417386d8..a5eea58cf9 100644 --- a/src/GPU/pair_sw_gpu.h +++ b/src/GPU/pair_sw_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index 6c5bb48e26..fb1a130398 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -16,30 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_table_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" -#define LOOKUP 0 -#define LINEAR 1 -#define SPLINE 2 -#define BITMAP 3 +#include using namespace LAMMPS_NS; diff --git a/src/GPU/pair_table_gpu.h b/src/GPU/pair_table_gpu.h index 33cfa81268..255e7a9cce 100644 --- a/src/GPU/pair_table_gpu.h +++ b/src/GPU/pair_table_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index c2f3413d3d..55576de4ec 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_tersoff_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" #include "memory.h" #include "neighbor.h" #include "neigh_list.h" -#include "memory.h" -#include "error.h" -#include "domain.h" -#include "gpu_extra.h" +#include "neigh_request.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_tersoff_gpu.h b/src/GPU/pair_tersoff_gpu.h index ed3dadef5d..c44ed5f5f2 100644 --- a/src/GPU/pair_tersoff_gpu.h +++ b/src/GPU/pair_tersoff_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index 6a5e9892ec..5d79a68af4 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_tersoff_mod_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_tersoff_mod_gpu.h b/src/GPU/pair_tersoff_mod_gpu.h index b3564afada..7a9ebb6a8a 100644 --- a/src/GPU/pair_tersoff_mod_gpu.h +++ b/src/GPU/pair_tersoff_mod_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 0c56212fef..9594845fd0 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_tersoff_zbl_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_tersoff_zbl_gpu.h b/src/GPU/pair_tersoff_zbl_gpu.h index 6ee387aec4..9e0547b495 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.h +++ b/src/GPU/pair_tersoff_zbl_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 47a32f7fc2..cdf53d6cc6 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -18,26 +18,19 @@ ------------------------------------------------------------------------- */ #include "pair_ufm_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_ufm_gpu.h b/src/GPU/pair_ufm_gpu.h index 59b883f3aa..766a0a1e75 100644 --- a/src/GPU/pair_ufm_gpu.h +++ b/src/GPU/pair_ufm_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index b3c703952f..4c47b66b4a 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -16,22 +16,17 @@ ------------------------------------------------------------------------- */ #include "pair_vashishta_gpu.h" -#include -#include -#include #include "atom.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "force.h" #include "comm.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" using namespace LAMMPS_NS; diff --git a/src/GPU/pair_vashishta_gpu.h b/src/GPU/pair_vashishta_gpu.h index d54ede505b..540b7306ba 100644 --- a/src/GPU/pair_vashishta_gpu.h +++ b/src/GPU/pair_vashishta_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 3ac5f6c693..4e4e555134 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_yukawa_colloid_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_yukawa_colloid_gpu.h b/src/GPU/pair_yukawa_colloid_gpu.h index 218cfa3320..d11a45af19 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.h +++ b/src/GPU/pair_yukawa_colloid_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 8558b57cd8..104adef8d5 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -16,26 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_yukawa_gpu.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_yukawa_gpu.h b/src/GPU/pair_yukawa_gpu.h index 8210fe582e..d7bcccc9c1 100644 --- a/src/GPU/pair_yukawa_gpu.h +++ b/src/GPU/pair_yukawa_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index 97a859a5bf..267b9252bd 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -16,27 +16,19 @@ ------------------------------------------------------------------------- */ #include "pair_zbl_gpu.h" -#include "lmptype.h" -#include -#include -#include #include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" #include "domain.h" +#include "error.h" +#include "force.h" #include "gpu_extra.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "suffix.h" +#include + using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition diff --git a/src/GPU/pair_zbl_gpu.h b/src/GPU/pair_zbl_gpu.h index 3e6ac37394..ec1c3044f0 100644 --- a/src/GPU/pair_zbl_gpu.h +++ b/src/GPU/pair_zbl_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h index 60b7e06d09..f6f4ab0ef2 100644 --- a/src/GPU/pppm_gpu.h +++ b/src/GPU/pppm_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_freeze.h b/src/GRANULAR/fix_freeze.h index a249226aa7..4cf36ffc4e 100644 --- a/src/GRANULAR/fix_freeze.h +++ b/src/GRANULAR/fix_freeze.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index b56c1ca74f..8ea69a936a 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index da48150fd0..560067aa11 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index fd40e27e4c..2be9b1f693 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hertz_history.h b/src/GRANULAR/pair_gran_hertz_history.h index 6d6b7a1fed..b813149c7c 100644 --- a/src/GRANULAR/pair_gran_hertz_history.h +++ b/src/GRANULAR/pair_gran_hertz_history.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hooke.h b/src/GRANULAR/pair_gran_hooke.h index 023438387c..a2d9cf4c3e 100644 --- a/src/GRANULAR/pair_gran_hooke.h +++ b/src/GRANULAR/pair_gran_hooke.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index f511d30237..70c8c469ca 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 49eb457f0d..213d4d8c87 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h index 63a2edb74e..7244bd1b5f 100644 --- a/src/KIM/fix_store_kim.h +++ b/src/KIM/fix_store_kim.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h index b27b0e0873..f54ce58c22 100644 --- a/src/KIM/kim_command.h +++ b/src/KIM/kim_command.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h index a345340dc9..866744e236 100644 --- a/src/KIM/kim_init.h +++ b/src/KIM/kim_init.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h index 8790f2df14..46fc95bff9 100644 --- a/src/KIM/kim_interactions.h +++ b/src/KIM/kim_interactions.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index 7988e494be..b19d2c507b 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_property.h b/src/KIM/kim_property.h index a804ad573c..7b5c999c66 100644 --- a/src/KIM/kim_property.h +++ b/src/KIM/kim_property.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h index ce59e2f67f..5d71856ee0 100644 --- a/src/KIM/kim_query.h +++ b/src/KIM/kim_query.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_units.h b/src/KIM/kim_units.h index 7130ce56d6..caf88d7c76 100644 --- a/src/KIM/kim_units.h +++ b/src/KIM/kim_units.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index cceecff14d..b769107b71 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h index c7f64d4c22..7abb1d0ad2 100644 --- a/src/KOKKOS/angle_charmm_kokkos.h +++ b/src/KOKKOS/angle_charmm_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_class2_kokkos.h b/src/KOKKOS/angle_class2_kokkos.h index 399ef3c47a..adc5ec7f4a 100644 --- a/src/KOKKOS/angle_class2_kokkos.h +++ b/src/KOKKOS/angle_class2_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h index 8ea6719814..0d1eb863e1 100644 --- a/src/KOKKOS/angle_cosine_kokkos.h +++ b/src/KOKKOS/angle_cosine_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h index 7fac902907..a826e28ff1 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.h +++ b/src/KOKKOS/angle_harmonic_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index f5cf4916cf..c4845173f2 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index 29b5ce8fc5..fcaaf5659e 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index 71452e3634..d370aa1926 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -1,5 +1,5 @@ /* ---------------------------------------------------------------------- - LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index 2c682d4989..30a6c43b7e 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index 7f4d04c037..e73299dff0 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 4d61b2a69c..00cf079039 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 923f734d6e..504712ff0d 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1,5 +1,5 @@ /* ---------------------------------------------------------------------- - LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h index 71b0c85590..2ac6ff1c9b 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.h +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 4a5a61e913..0a0f779884 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index 3354735bf7..c70da508c8 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index f81b7715ad..55ebf3d960 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index a356c6821c..7872dab52c 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h index 676df431d1..6edda5dcdf 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.h +++ b/src/KOKKOS/atom_vec_sphere_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp index 399ab23a5f..bb48474a9a 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -637,11 +637,12 @@ int AtomVecSpinKokkos::unpack_border_hybrid(int n, int first, double *buf) m = 0; last = first + n; - for (i = first; i < last; i++) + for (i = first; i < last; i++) { h_sp(i,0) = buf[m++]; h_sp(i,1) = buf[m++]; h_sp(i,2) = buf[m++]; h_sp(i,3) = buf[m++]; + } return m; } diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index bcb5ea3b45..c5f9a826ec 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_class2_kokkos.h b/src/KOKKOS/bond_class2_kokkos.h index b3c1d5f682..15d3af7570 100644 --- a/src/KOKKOS/bond_class2_kokkos.h +++ b/src/KOKKOS/bond_class2_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index 83f21c5934..751c7f8312 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h index cf716ec843..b337dff0db 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.h +++ b/src/KOKKOS/bond_harmonic_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h index c5772bafe7..b66de5a0d0 100644 --- a/src/KOKKOS/comm_kokkos.h +++ b/src/KOKKOS/comm_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/comm_tiled_kokkos.h b/src/KOKKOS/comm_tiled_kokkos.h index 96944bc7d1..28f88de7b3 100644 --- a/src/KOKKOS/comm_tiled_kokkos.h +++ b/src/KOKKOS/comm_tiled_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_coord_atom_kokkos.h b/src/KOKKOS/compute_coord_atom_kokkos.h index f292994a18..37b9d1f683 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.h +++ b/src/KOKKOS/compute_coord_atom_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index 7d8005f89b..80f2ddb221 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h index 555881869d..61c7501784 100644 --- a/src/KOKKOS/compute_temp_kokkos.h +++ b/src/KOKKOS/compute_temp_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h index 828abd2be7..dbd9986bf9 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.h +++ b/src/KOKKOS/dihedral_charmm_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_class2_kokkos.h b/src/KOKKOS/dihedral_class2_kokkos.h index 0d0309928d..ef2b7f68ab 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.h +++ b/src/KOKKOS/dihedral_class2_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.h b/src/KOKKOS/dihedral_harmonic_kokkos.h index f90e8944a4..1c50a9a4a5 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.h +++ b/src/KOKKOS/dihedral_harmonic_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index b841193064..2ec2c4e4fa 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h index 3bfdeb708b..be0a036d06 100644 --- a/src/KOKKOS/domain_kokkos.h +++ b/src/KOKKOS/domain_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index d78cd6d7c9..9a20580d4a 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index 51c444c2a3..ba62670bdf 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 69f65fbcf4..4388030ec3 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index 32066c1195..ddf33a5181 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h index 520a58de04..df07a87f73 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.h +++ b/src/KOKKOS/fix_enforce2d_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 4d181c2b41..095661a32b 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -531,11 +531,11 @@ void FixEOStableRXKokkos::create_kokkos_tables() h_table->hi[i] = tb->hi; h_table->invdelta[i] = tb->invdelta; - for (int j = 0; jr.extent(1); j++) + for (int j = 0; j < (int)h_table->r.extent(1); j++) h_table->r(i,j) = tb->r[j]; - for (int j = 0; je.extent(1); j++) + for (int j = 0; j < (int)h_table->e.extent(1); j++) h_table->e(i,j) = tb->e[j]; - for (int j = 0; jde.extent(1); j++) + for (int j = 0; j < (int)h_table->de.extent(1); j++) h_table->de(i,j) = tb->de[j]; } diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 21ec3d203b..4ca94f86cf 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h index 3b5bc8e437..4fdcb26c52 100644 --- a/src/KOKKOS/fix_freeze_kokkos.h +++ b/src/KOKKOS/fix_freeze_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_gravity_kokkos.h b/src/KOKKOS/fix_gravity_kokkos.h index 9aa9ef803f..1b9deaf247 100644 --- a/src/KOKKOS/fix_gravity_kokkos.h +++ b/src/KOKKOS/fix_gravity_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index 411adc2219..f6e1c47a08 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_minimize_kokkos.h b/src/KOKKOS/fix_minimize_kokkos.h index 921cb2fc5d..0a6587c6da 100644 --- a/src/KOKKOS/fix_minimize_kokkos.h +++ b/src/KOKKOS/fix_minimize_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_momentum_kokkos.h b/src/KOKKOS/fix_momentum_kokkos.h index bc370fe674..4892f40aa4 100644 --- a/src/KOKKOS/fix_momentum_kokkos.h +++ b/src/KOKKOS/fix_momentum_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h index ba594a567f..513d29be2d 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.h +++ b/src/KOKKOS/fix_neigh_history_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nh_kokkos.h b/src/KOKKOS/fix_nh_kokkos.h index ae18bd6dbd..06c4fecab1 100644 --- a/src/KOKKOS/fix_nh_kokkos.h +++ b/src/KOKKOS/fix_nh_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nph_kokkos.h b/src/KOKKOS/fix_nph_kokkos.h index f555814a3a..c9feccba29 100644 --- a/src/KOKKOS/fix_nph_kokkos.h +++ b/src/KOKKOS/fix_nph_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_npt_kokkos.h b/src/KOKKOS/fix_npt_kokkos.h index 3d23fd9d8f..a04eb0ba92 100644 --- a/src/KOKKOS/fix_npt_kokkos.h +++ b/src/KOKKOS/fix_npt_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h index e5a551914b..5894b7c07e 100644 --- a/src/KOKKOS/fix_nve_kokkos.h +++ b/src/KOKKOS/fix_nve_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h index 87a1835eb7..41d5964f7f 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.h +++ b/src/KOKKOS/fix_nve_sphere_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nvt_kokkos.h b/src/KOKKOS/fix_nvt_kokkos.h index 4084b4f032..8ca680eb61 100644 --- a/src/KOKKOS/fix_nvt_kokkos.h +++ b/src/KOKKOS/fix_nvt_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h index ed1e4d7cfb..ade4375654 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.h +++ b/src/KOKKOS/fix_property_atom_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h index bbfeb00266..e0205ce801 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.h +++ b/src/KOKKOS/fix_qeq_reax_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxc_bonds_kokkos.h index 55adb6f8d9..d8a5d3a1cc 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxc_species_kokkos.h index 7c163b23b5..8e5f961f17 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.h +++ b/src/KOKKOS/fix_reaxc_species_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 036ecd1788..e512f19d1d 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -1451,7 +1451,7 @@ void FixRxKokkos::solve_reactions(const int /*vflag*/, const bool is { const int count = nlocal + (newton_pair ? nghost : 0); - if (count > k_dpdThetaLocal.template view().extent(0)) { + if (count > (int) k_dpdThetaLocal.template view().extent(0)) { memoryKK->destroy_kokkos (k_dpdThetaLocal, dpdThetaLocal); memoryKK->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); this->d_dpdThetaLocal = k_dpdThetaLocal.template view(); diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 0033e69649..1f7b66a18c 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index 709d31279b..5a8ba19d97 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index fced6297f6..32d4c89548 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index 82743573bd..ea3756856c 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 1d11de0fcb..1c5813bcfd 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index 15a853d820..ceaeb4d3bd 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.h b/src/KOKKOS/fix_wall_reflect_kokkos.h index d59088b592..e1f3f4f9b4 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.h +++ b/src/KOKKOS/fix_wall_reflect_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/gridcomm_kokkos.h b/src/KOKKOS/gridcomm_kokkos.h index 1f93c111ca..270ad98ad0 100644 --- a/src/KOKKOS/gridcomm_kokkos.h +++ b/src/KOKKOS/gridcomm_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/improper_class2_kokkos.h b/src/KOKKOS/improper_class2_kokkos.h index 11212249e7..b22b2361fa 100644 --- a/src/KOKKOS/improper_class2_kokkos.h +++ b/src/KOKKOS/improper_class2_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h index e143e65adf..e15600dbf7 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.h +++ b/src/KOKKOS/improper_harmonic_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kissfft_kokkos.h b/src/KOKKOS/kissfft_kokkos.h index 9163366cb9..89e132e85a 100644 --- a/src/KOKKOS/kissfft_kokkos.h +++ b/src/KOKKOS/kissfft_kokkos.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index b247d583a6..0994ff6e01 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h index adacaf6ad8..855ccf9108 100644 --- a/src/KOKKOS/kokkos_base.h +++ b/src/KOKKOS/kokkos_base.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos_base_fft.h b/src/KOKKOS/kokkos_base_fft.h index de3a293126..c087a4d3f6 100644 --- a/src/KOKKOS/kokkos_base_fft.h +++ b/src/KOKKOS/kokkos_base_fft.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index 8eb9744a94..a00c43bd2d 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h index d10d164bcf..02b05739ee 100644 --- a/src/KOKKOS/math_special_kokkos.h +++ b/src/KOKKOS/math_special_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h index 445ecd87f2..186168b9b1 100644 --- a/src/KOKKOS/memory_kokkos.h +++ b/src/KOKKOS/memory_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/min_cg_kokkos.h b/src/KOKKOS/min_cg_kokkos.h index 745bf702c7..1c51be7e72 100644 --- a/src/KOKKOS/min_cg_kokkos.h +++ b/src/KOKKOS/min_cg_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/min_kokkos.h b/src/KOKKOS/min_kokkos.h index da61d62d43..8cfb3c7c24 100644 --- a/src/KOKKOS/min_kokkos.h +++ b/src/KOKKOS/min_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/min_linesearch_kokkos.h b/src/KOKKOS/min_linesearch_kokkos.h index 5439a93932..6a82c43b93 100644 --- a/src/KOKKOS/min_linesearch_kokkos.h +++ b/src/KOKKOS/min_linesearch_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h index 9ae1cfb5e2..99fbb26c5c 100644 --- a/src/KOKKOS/modify_kokkos.h +++ b/src/KOKKOS/modify_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/nbin_kokkos.h b/src/KOKKOS/nbin_kokkos.h index bf2ccc5908..5909dce4d3 100644 --- a/src/KOKKOS/nbin_kokkos.h +++ b/src/KOKKOS/nbin_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index c9a389bed4..e684a0eec0 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h index 6acbb09c1f..ed62a5d859 100644 --- a/src/KOKKOS/neigh_bond_kokkos.h +++ b/src/KOKKOS/neigh_bond_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index 5de871166e..727295ead1 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h index 304fe8f1da..74b82e88ce 100644 --- a/src/KOKKOS/neighbor_kokkos.h +++ b/src/KOKKOS/neighbor_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_copy_kokkos.h b/src/KOKKOS/npair_copy_kokkos.h index 4bbb2749e5..eb330fb1ea 100644 --- a/src/KOKKOS/npair_copy_kokkos.h +++ b/src/KOKKOS/npair_copy_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_halffull_kokkos.h b/src/KOKKOS/npair_halffull_kokkos.h index 15505a376c..cd7571b2c9 100644 --- a/src/KOKKOS/npair_halffull_kokkos.h +++ b/src/KOKKOS/npair_halffull_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 0d96762432..2f5ee8f70a 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_skip_kokkos.h b/src/KOKKOS/npair_skip_kokkos.h index a274c1738c..61ea2e57e1 100644 --- a/src/KOKKOS/npair_skip_kokkos.h +++ b/src/KOKKOS/npair_skip_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index 5bd0a67001..a1ccc21319 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pack_kokkos.h b/src/KOKKOS/pack_kokkos.h index 400048b1f0..3baad002b6 100644 --- a/src/KOKKOS/pack_kokkos.h +++ b/src/KOKKOS/pack_kokkos.h @@ -1,4 +1,4 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- SPARTA - Stochastic PArallel Rarefied-gas Time-accurate Analyzer http://sparta.sandia.gov Steve Plimpton, sjplimp@sandia.gov, Michael Gallis, magalli@sandia.gov diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h index 683cb37310..fd4594bdfb 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h index c383a64081..1511035472 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h index 8bd8fc9ffe..370079973f 100644 --- a/src/KOKKOS/pair_buck_kokkos.h +++ b/src/KOKKOS/pair_buck_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h index 6fb5334cb4..947a133c7c 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_coul_cut_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h index b5dc2eaed4..c594ffe655 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_coul_debye_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h index 49b1806e3c..f42b99aa44 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_coul_dsf_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h index 11847bc25c..358c4eed2e 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.h +++ b/src/KOKKOS/pair_coul_long_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h index f6da745de3..0c06908eed 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.h +++ b/src/KOKKOS/pair_coul_wolf_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 250a318568..778c117d81 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index 71a30ec2b9..c0d4ffbc18 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index b216138c8b..ca0e64aa54 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index 982b248af1..e4cc3f28ae 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 406353dd7c..640ea360db 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h index e40353d970..96997f45aa 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h index 799354cf01..618a3e76f2 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.h +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index 6bec57c453..c61c15fe52 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index a3b31f54cc..08c33ca04c 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h index 1fb2c7724b..272cc2b491 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h index a7e3a80840..38caf1336e 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h index 6b76b00170..a4517c49d6 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h index 96623a7b24..558719bd00 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h index c5729697ee..392f3e217d 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h index 4be6c40667..1931b196f3 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h index 6f2de779a6..644d3f164e 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h index bfcf48aa98..1e367a6232 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h index d45591c89e..222d873dba 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h index 95210e06f7..6d04277851 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h index 557a28b698..d513bbff6c 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h index ef288dcfe3..174711fefc 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.h +++ b/src/KOKKOS/pair_lj_expand_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h index 88dbf28699..8e29c00bfa 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h index 47804ffe0a..89a635df8a 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h index 470bda1f9f..7fe8ff18a3 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.h +++ b/src/KOKKOS/pair_lj_sdk_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_morse_kokkos.h b/src/KOKKOS/pair_morse_kokkos.h index d747cc9e1e..e0205554ed 100644 --- a/src/KOKKOS/pair_morse_kokkos.h +++ b/src/KOKKOS/pair_morse_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index aee1763b06..a112a79ff9 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index d54f275d6f..5f4ae68c42 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index b7208a577c..b0ed7d4703 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index f624131377..379140288f 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index b9f4559bc2..755c2ce0e4 100644 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index ed4e73b095..b065d015bb 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 7aba307476..d05a7c582b 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h index dbc6dc7901..5f5d537ae7 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.h +++ b/src/KOKKOS/pair_tersoff_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h index f6a03e1908..cdb1b578d5 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.h +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h index f82a69cc29..ed71aa5ec4 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h index aa8543e751..6bdd4b4fa1 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.h +++ b/src/KOKKOS/pair_vashishta_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h index a78f9d5f7c..11143248e1 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.h +++ b/src/KOKKOS/pair_yukawa_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_zbl_kokkos.h b/src/KOKKOS/pair_zbl_kokkos.h index e5332af4a9..6109eceba4 100644 --- a/src/KOKKOS/pair_zbl_kokkos.h +++ b/src/KOKKOS/pair_zbl_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h index b2c7dbe852..2369bcc1a0 100644 --- a/src/KOKKOS/pppm_kokkos.h +++ b/src/KOKKOS/pppm_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h index 8ae90011ab..fd7f773ca6 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.h +++ b/src/KOKKOS/rand_pool_wrap_kokkos.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h index 532bc588e2..2d11770470 100644 --- a/src/KOKKOS/region_block_kokkos.h +++ b/src/KOKKOS/region_block_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/remap_kokkos.h b/src/KOKKOS/remap_kokkos.h index d6e4ab828e..c77301503f 100644 --- a/src/KOKKOS/remap_kokkos.h +++ b/src/KOKKOS/remap_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index 33ef37ca98..72baa32c7c 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index 2b55f97c30..db710780ba 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index 1e36b1cf6e..ba5ee3464f 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index ef7ff05675..81f6eb3237 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index 34c72dafc5..b918adede3 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -806,7 +806,6 @@ void EwaldDipole::slabcorr() if (atom->torque) { double ffact = qscale * (-4.0*MY_PI/volume); - double **mu = atom->mu; double **torque = atom->torque; for (int i = 0; i < nlocal; i++) { torque[i][0] += ffact * dipole_all * mu[i][1]; diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h index c8dd18565c..105f1b7e3f 100644 --- a/src/KSPACE/ewald_dipole.h +++ b/src/KSPACE/ewald_dipole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_dipole_spin.h b/src/KSPACE/ewald_dipole_spin.h index 32c7ddb5f1..13f9e79ae9 100644 --- a/src/KSPACE/ewald_dipole_spin.h +++ b/src/KSPACE/ewald_dipole_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index ab880fd359..9bd7d1960b 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp index 6a05be4e6f..a21bbb0999 100644 --- a/src/KSPACE/fft3d.cpp +++ b/src/KSPACE/fft3d.cpp @@ -20,11 +20,12 @@ ------------------------------------------------------------------------- */ #include "fft3d.h" -#include -#include + +#include "remap.h" + #include #include -#include "remap.h" + #if defined(_OPENMP) #include #endif diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h index 4b5f36716f..478cbb05e5 100644 --- a/src/KSPACE/fft3d.h +++ b/src/KSPACE/fft3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fft3d_wrap.h b/src/KSPACE/fft3d_wrap.h index 2809b0cd7e..6deb9baf03 100644 --- a/src/KSPACE/fft3d_wrap.h +++ b/src/KSPACE/fft3d_wrap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h index 3e4db40344..1cd663c8cc 100644 --- a/src/KSPACE/fix_tune_kspace.h +++ b/src/KSPACE/fix_tune_kspace.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/gridcomm.h b/src/KSPACE/gridcomm.h index 97c914999f..4cadfdbf29 100644 --- a/src/KSPACE/gridcomm.h +++ b/src/KSPACE/gridcomm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/kissfft.h b/src/KSPACE/kissfft.h index 119dc17f66..8cb6dec820 100644 --- a/src/KSPACE/kissfft.h +++ b/src/KSPACE/kissfft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h index a239e6f139..be28f19267 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 9781dee2ea..a786748a31 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -16,9 +16,7 @@ ------------------------------------------------------------------------- */ #include "msm_cg.h" -#include -#include -#include + #include "atom.h" #include "gridcomm.h" #include "domain.h" @@ -26,7 +24,9 @@ #include "force.h" #include "neighbor.h" #include "memory.h" -#include "fmt/format.h" + +#include +#include using namespace LAMMPS_NS; @@ -165,7 +165,7 @@ void MSMCG::compute(int eflag, int vflag) // forward communicate charge density values to fill ghost grid points // compute direct sum interaction and then restrict to coarser grid - for (int n=0; n<=levels-2; n++) { + for (n=0; n<=levels-2; n++) { if (!active_flag[n]) continue; current_level = n; gc[n]->forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO, @@ -208,7 +208,7 @@ void MSMCG::compute(int eflag, int vflag) // prolongate energy/virial from coarser grid to finer grid // reverse communicate from ghost grid points to get full sum - for (int n=levels-2; n>=0; n--) { + for (n=levels-2; n>=0; n--) { if (!active_flag[n]) continue; prolongation(n); diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h index 7a27e3b83a..b6c1a46b5f 100644 --- a/src/KSPACE/msm_cg.h +++ b/src/KSPACE/msm_cg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h index d9a9b8b085..2f7e31112b 100644 --- a/src/KSPACE/pair_born_coul_long.h +++ b/src/KSPACE/pair_born_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_born_coul_msm.cpp b/src/KSPACE/pair_born_coul_msm.cpp index c22e0e2ac6..a33e9d245b 100644 --- a/src/KSPACE/pair_born_coul_msm.cpp +++ b/src/KSPACE/pair_born_coul_msm.cpp @@ -195,7 +195,7 @@ void PairBornCoulMSM::compute(int eflag, int vflag) if (force->kspace->scalar_pressure_flag && vflag) { for (i = 0; i < 3; i++) virial[i] += force->pair->eng_coul/3.0; - for (int i = 0; i < nmax; i++) { + for (i = 0; i < nmax; i++) { f[i][0] += ftmp[i][0]; f[i][1] += ftmp[i][1]; f[i][2] += ftmp[i][2]; diff --git a/src/KSPACE/pair_born_coul_msm.h b/src/KSPACE/pair_born_coul_msm.h index 477d2152e6..3435044dd2 100644 --- a/src/KSPACE/pair_born_coul_msm.h +++ b/src/KSPACE/pair_born_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h index c19c2d8a5a..22726cc4e1 100644 --- a/src/KSPACE/pair_buck_coul_long.h +++ b/src/KSPACE/pair_buck_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp index c7d237b161..c4ee5ce6f6 100644 --- a/src/KSPACE/pair_buck_coul_msm.cpp +++ b/src/KSPACE/pair_buck_coul_msm.cpp @@ -191,7 +191,7 @@ void PairBuckCoulMSM::compute(int eflag, int vflag) if (force->kspace->scalar_pressure_flag && vflag) { for (i = 0; i < 3; i++) virial[i] += force->pair->eng_coul/3.0; - for (int i = 0; i < nmax; i++) { + for (i = 0; i < nmax; i++) { f[i][0] += ftmp[i][0]; f[i][1] += ftmp[i][1]; f[i][2] += ftmp[i][2]; diff --git a/src/KSPACE/pair_buck_coul_msm.h b/src/KSPACE/pair_buck_coul_msm.h index a6b4e878bf..e6147df108 100644 --- a/src/KSPACE/pair_buck_coul_msm.h +++ b/src/KSPACE/pair_buck_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index f392179152..ca5a9ab3c2 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -506,40 +506,39 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) if (order1 && (rsq < cut_coulsq)) { // coulombic if (!ncoultablebits || rsq <= tabinnersq) { // series real space - double x = g_ewald*r; - double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); + double x1 = g_ewald*r; + double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x1); if (ni == 0) { - s *= g_ewald*exp(-x*x); - force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; + s *= g_ewald*exp(-x1*x1); + force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x1)+EWALD_F*s; if (eflag) ecoul = t; - } - else { // special case - double f = s*(1.0-special_coul[ni])/r; - s *= g_ewald*exp(-x*x); - force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-f; - if (eflag) ecoul = t-f; + } else { // special case + double fc = s*(1.0-special_coul[ni])/r; + s *= g_ewald*exp(-x1*x1); + force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x1)+EWALD_F*s-fc; + if (eflag) ecoul = t-fc; } } // table real space else { union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask) >> ncoulshiftbits; - double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + double fc = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { - force_coul = qiqj*(ftable[k]+f*dftable[k]); - if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); + force_coul = qiqj*(ftable[k]+fc*dftable[k]); + if (eflag) ecoul = qiqj*(etable[k]+fc*detable[k]); } else { // special case - t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]); - force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f); - if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]-t.f); + t.f = (1.0-special_coul[ni])*(ctable[k]+fc*dctable[k]); + force_coul = qiqj*(ftable[k]+fc*dftable[k]-t.f); + if (eflag) ecoul = qiqj*(etable[k]+fc*detable[k]-t.f); } } } else force_coul = ecoul = 0.0; if (rsq < cut_bucksqi[typej]) { // buckingham - double rn = r2inv*r2inv*r2inv, - expr = exp(-r*rhoinvi[typej]); + double rn = r2inv*r2inv*r2inv; + double expr = exp(-r*rhoinvi[typej]); if (order6) { // long-range if (!ndisptablebits || rsq <= tabinnerdispsq) { double x2 = g2*rsq, a2 = 1.0/x2; @@ -549,10 +548,10 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) r*expr*buck1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq; if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case - double f = special_lj[ni], t = rn*(1.0-f); - force_buck = f*r*expr*buck1i[typej]- + double fc = special_lj[ni], t = rn*(1.0-fc); + force_buck = fc*r*expr*buck1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej]; - if (eflag) evdwl = f*expr*buckai[typej] - + if (eflag) evdwl = fc*expr*buckai[typej] - g6*((a2+1.0)*a2+0.5)*x2+t*buckci[typej]; } } else { //table real space @@ -564,9 +563,9 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) force_buck = r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej]; if (eflag) evdwl = expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]; } else { //special case - double f = special_lj[ni], t = rn*(1.0-f); - force_buck = f*r*expr*buck1i[typej] -(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej] +t*buck2i[typej]; - if (eflag) evdwl = f*expr*buckai[typej] -(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej]; + double fc = special_lj[ni], t = rn*(1.0-fc); + force_buck = fc*r*expr*buck1i[typej] -(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej] +t*buck2i[typej]; + if (eflag) evdwl = fc*expr*buckai[typej] -(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej]; } } } else { // cut @@ -575,10 +574,10 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) if (eflag) evdwl = expr*buckai[typej] - rn*buckci[typej]-offseti[typej]; } else { // special case - double f = special_lj[ni]; - force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej]); + double fc = special_lj[ni]; + force_buck = fc*(r*expr*buck1i[typej]-rn*buck2i[typej]); if (eflag) - evdwl = f*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]); + evdwl = fc*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]); } } } @@ -587,10 +586,10 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) fpair = (force_coul+force_buck)*r2inv; if (newton_pair || j < nlocal) { - double *fj = f0+(j+(j<<1)), f; - fi[0] += f = d[0]*fpair; fj[0] -= f; - fi[1] += f = d[1]*fpair; fj[1] -= f; - fi[2] += f = d[2]*fpair; fj[2] -= f; + double *fj = f0+(j+(j<<1)), fp; + fi[0] += fp = d[0]*fpair; fj[0] -= fp; + fi[1] += fp = d[1]*fpair; fj[1] -= fp; + fi[2] += fp = d[2]*fpair; fj[2] -= fp; } else { fi[0] += d[0]*fpair; diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h index 760ed5404a..6f4128f379 100644 --- a/src/KSPACE/pair_buck_long_coul_long.h +++ b/src/KSPACE/pair_buck_long_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h index a231127381..0864a45f29 100644 --- a/src/KSPACE/pair_coul_long.h +++ b/src/KSPACE/pair_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_coul_msm.h b/src/KSPACE/pair_coul_msm.h index ed7b6864fd..575dd1ae14 100644 --- a/src/KSPACE/pair_coul_msm.h +++ b/src/KSPACE/pair_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h index 95c6d0d1c7..b232c46546 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.h +++ b/src/KSPACE/pair_lj_charmm_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.h b/src/KSPACE/pair_lj_charmm_coul_msm.h index cda0fe2695..711d22687b 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.h +++ b/src/KSPACE/pair_lj_charmm_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.h b/src/KSPACE/pair_lj_charmmfsw_coul_long.h index b05c25790b..d541372ce2 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.h +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h index e6f97c088d..2154382811 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.h +++ b/src/KSPACE/pair_lj_cut_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_coul_msm.h b/src/KSPACE/pair_lj_cut_coul_msm.h index 75742d083d..aabb5dd120 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.h +++ b/src/KSPACE/pair_lj_cut_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.h b/src/KSPACE/pair_lj_cut_tip4p_long.h index 42e40e041a..e5667a9a1d 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.h +++ b/src/KSPACE/pair_lj_cut_tip4p_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h index 3153fcb8a8..b3c780be37 100644 --- a/src/KSPACE/pair_lj_long_coul_long.h +++ b/src/KSPACE/pair_lj_long_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h index ef86e4ed80..7499fcb8b9 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.h +++ b/src/KSPACE/pair_lj_long_tip4p_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_tip4p_long.h b/src/KSPACE/pair_tip4p_long.h index d55859a1cb..bc52cd9456 100644 --- a/src/KSPACE/pair_tip4p_long.h +++ b/src/KSPACE/pair_tip4p_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 7451af47b4..af105f129d 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h index 8b5e26deca..6c7425b893 100644 --- a/src/KSPACE/pppm_cg.h +++ b/src/KSPACE/pppm_cg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h index eb49361842..93326262fe 100644 --- a/src/KSPACE/pppm_dipole.h +++ b/src/KSPACE/pppm_dipole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h index e50b342b19..2998278863 100644 --- a/src/KSPACE/pppm_dipole_spin.h +++ b/src/KSPACE/pppm_dipole_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index c250301d6e..3c952cb54d 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h index 596be5f60b..1f6a92a4bf 100644 --- a/src/KSPACE/pppm_disp_tip4p.h +++ b/src/KSPACE/pppm_disp_tip4p.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h index 2f4cf9fb9b..02f182fa68 100644 --- a/src/KSPACE/pppm_stagger.h +++ b/src/KSPACE/pppm_stagger.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h index 440bc46fa6..aba660253f 100644 --- a/src/KSPACE/pppm_tip4p.h +++ b/src/KSPACE/pppm_tip4p.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp index ab2ec687d7..6caaa9fe2c 100644 --- a/src/KSPACE/remap.cpp +++ b/src/KSPACE/remap.cpp @@ -12,8 +12,7 @@ ------------------------------------------------------------------------- */ #include "remap.h" -#include -#include + #include #define PACK_DATA FFT_SCALAR @@ -242,7 +241,7 @@ struct remap_plan_3d *remap_3d_create_plan( struct remap_plan_3d *plan; struct extent_3d *inarray, *outarray; struct extent_3d in,out,overlap; - int i,iproc,nsend,nrecv,ibuf,size,me,nprocs; + int i,j,iproc,nsend,nrecv,ibuf,size,me,nprocs; // query MPI info @@ -466,14 +465,14 @@ struct remap_plan_3d *remap_3d_create_plan( int *commringlist = (int *) malloc(maxcommsize*sizeof(int)); int commringlen = 0; - for (int i = 0; i < nrecv; i++) { + for (i = 0; i < nrecv; i++) { commringlist[i] = plan->recv_proc[i]; commringlen++; } - for (int i = 0; i < nsend; i++) { + for (i = 0; i < nsend; i++) { int foundentry = 0; - for (int j=0;jsend_proc[i]) foundentry = 1; if (!foundentry) { commringlist[commringlen] = plan->send_proc[i]; @@ -484,12 +483,12 @@ struct remap_plan_3d *remap_3d_create_plan( // sort initial commringlist int swap = 0; - for (int c = 0 ; c < (commringlen - 1); c++) { - for (int d = 0 ; d < commringlen - c - 1; d++) { - if (commringlist[d] > commringlist[d+1]) { - swap = commringlist[d]; - commringlist[d] = commringlist[d+1]; - commringlist[d+1] = swap; + for (i = 0 ; i < (commringlen - 1); i++) { + for (j = 0 ; j < commringlen - i - 1; j++) { + if (commringlist[j] > commringlist[j+1]) { + swap = commringlist[j]; + commringlist[j] = commringlist[j+1]; + commringlist[j+1] = swap; } } } @@ -503,12 +502,12 @@ struct remap_plan_3d *remap_3d_create_plan( while (commringappend) { int newcommringlen = commringlen; commringappend = 0; - for (int i=0;i commringlist[d+1]) { - swap = commringlist[d]; - commringlist[d] = commringlist[d+1]; - commringlist[d+1] = swap; + for (i = 0 ; i < ( commringlen - 1 ); i++) { + for (j = 0 ; j < commringlen - i - 1; j++) { + if (commringlist[j] > commringlist[j+1]) { + swap = commringlist[j]; + commringlist[j] = commringlist[j+1]; + commringlist[j+1] = swap; } } } diff --git a/src/KSPACE/remap.h b/src/KSPACE/remap.h index 90a327bb66..0d5a01e39a 100644 --- a/src/KSPACE/remap.h +++ b/src/KSPACE/remap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/remap_wrap.h b/src/KSPACE/remap_wrap.h index 38b2ad5ad2..f2e69e995f 100644 --- a/src/KSPACE/remap_wrap.h +++ b/src/KSPACE/remap_wrap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h index 6d30ced0a0..aba6f81ff6 100644 --- a/src/LATTE/fix_latte.h +++ b/src/LATTE/fix_latte.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index c3a0ac08f3..01163b7f90 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index 6a292dda14..b7a26affbf 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 7539cc5e7f..068f1afecf 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_airebo_morse.h b/src/MANYBODY/pair_airebo_morse.h index c87cf160e1..b835e91d1b 100644 --- a/src/MANYBODY/pair_airebo_morse.h +++ b/src/MANYBODY/pair_airebo_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_atm.h b/src/MANYBODY/pair_atm.h index 8a9d38ec3b..6f7fbc6d3d 100644 --- a/src/MANYBODY/pair_atm.h +++ b/src/MANYBODY/pair_atm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index ba75d5c591..0acfb3c31b 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index 51b522badf..4e569dee00 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index d03ee0e474..19a0ef904a 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index e9cbd15f34..8779042118 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h index 1a13af278c..d280a29da1 100644 --- a/src/MANYBODY/pair_eam_alloy.h +++ b/src/MANYBODY/pair_eam_alloy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_cd.h b/src/MANYBODY/pair_eam_cd.h index 4d938aad10..49daa78a35 100644 --- a/src/MANYBODY/pair_eam_cd.h +++ b/src/MANYBODY/pair_eam_cd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h index f10ccbab4a..137f25a048 100644 --- a/src/MANYBODY/pair_eam_fs.h +++ b/src/MANYBODY/pair_eam_fs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_he.cpp b/src/MANYBODY/pair_eam_he.cpp index 0018429862..b0c4b7c205 100644 --- a/src/MANYBODY/pair_eam_he.cpp +++ b/src/MANYBODY/pair_eam_he.cpp @@ -19,13 +19,13 @@ #include "atom.h" #include "comm.h" -#include "error.h" #include "force.h" #include "memory.h" -#include "neighbor.h" #include "neigh_list.h" #include "update.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_eam_he.h b/src/MANYBODY/pair_eam_he.h index eccd63857d..d69e0729c8 100644 --- a/src/MANYBODY/pair_eam_he.h +++ b/src/MANYBODY/pair_eam_he.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index a868ac2fc0..2749cf6c4d 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -1028,7 +1028,7 @@ std::pair EIMPotentialFileReader::get_pair(const std:: return std::make_pair(b, a); } -char * EIMPotentialFileReader::next_line(FILE * fp) { +char *EIMPotentialFileReader::next_line(FILE * fp) { // concatenate lines if they end with '&' // strip comments after '#' int n = 0; @@ -1058,7 +1058,7 @@ char * EIMPotentialFileReader::next_line(FILE * fp) { } while (n == 0 || concat) { - char *ptr = fgets(&line[n], MAXLINE - n, fp); + ptr = fgets(&line[n], MAXLINE - n, fp); if (ptr == nullptr) { // EOF @@ -1089,7 +1089,7 @@ char * EIMPotentialFileReader::next_line(FILE * fp) { void EIMPotentialFileReader::parse(FILE * fp) { - char * line = nullptr; + char *line = nullptr; bool found_global = false; while ((line = next_line(fp))) { diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index 7611898c45..a68dcc2198 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -23,6 +23,7 @@ PairStyle(eim,PairEIM) #include "pair.h" #include +#include namespace LAMMPS_NS { diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h index a1cbdb5c86..68fd366a79 100644 --- a/src/MANYBODY/pair_gw.h +++ b/src/MANYBODY/pair_gw.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h index de344e94f7..0c7c7e13e1 100644 --- a/src/MANYBODY/pair_gw_zbl.h +++ b/src/MANYBODY/pair_gw_zbl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h index 4ee89b4148..92ebca1ed8 100644 --- a/src/MANYBODY/pair_lcbop.h +++ b/src/MANYBODY/pair_lcbop.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index 38ec07c78b..ee32dfcaee 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -1,6 +1,6 @@ -/* --*- c++ -*- --------------------------------------------------------- +/* -*- c++ -*- --------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index a8a74267cd..98c4bc86f8 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h index 9c1a12d4de..42d50b47ac 100644 --- a/src/MANYBODY/pair_rebo.h +++ b/src/MANYBODY/pair_rebo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index 4e13caee85..21f9bb0819 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index a4612d03be..16bfcd7d57 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index 82631727cf..8d68e1c9bd 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index 4949cb76db..1491941a2c 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index 42483b7d89..b489563928 100644 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h index 06c23b2384..468a33b4cc 100644 --- a/src/MANYBODY/pair_vashishta.h +++ b/src/MANYBODY/pair_vashishta.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp index 14dacdae3f..05d9703443 100644 --- a/src/MANYBODY/pair_vashishta_table.cpp +++ b/src/MANYBODY/pair_vashishta_table.cpp @@ -16,11 +16,10 @@ ------------------------------------------------------------------------- */ #include "pair_vashishta_table.h" -#include + #include "atom.h" #include "error.h" #include "force.h" -#include "comm.h" #include "memory.h" #include "neigh_list.h" diff --git a/src/MANYBODY/pair_vashishta_table.h b/src/MANYBODY/pair_vashishta_table.h index cf3bb19232..dade008fc8 100644 --- a/src/MANYBODY/pair_vashishta_table.h +++ b/src/MANYBODY/pair_vashishta_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 954ce46aa6..d055d57b88 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -117,6 +117,21 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) : } +/* ---------------------------------------------------------------------- */ + +FixAtomSwap::~FixAtomSwap() +{ + memory->destroy(type_list); + memory->destroy(mu); + memory->destroy(qtype); + memory->destroy(sqrt_mass_ratio); + memory->destroy(local_swap_iatom_list); + memory->destroy(local_swap_jatom_list); + if (regionflag) delete [] idregion; + delete random_equal; + delete random_unequal; +} + /* ---------------------------------------------------------------------- parse optional parameters at end of input line ------------------------------------------------------------------------- */ @@ -180,19 +195,6 @@ void FixAtomSwap::options(int narg, char **arg) /* ---------------------------------------------------------------------- */ -FixAtomSwap::~FixAtomSwap() -{ - memory->destroy(type_list); - memory->destroy(mu); - memory->destroy(qtype); - memory->destroy(sqrt_mass_ratio); - if (regionflag) delete [] idregion; - delete random_equal; - delete random_unequal; -} - -/* ---------------------------------------------------------------------- */ - int FixAtomSwap::setmask() { int mask = 0; diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index a5ce89b16b..7c56624ad1 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index ba0e0f63b6..e3bdcb01fa 100644 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index 1c80be59df..333e98630e 100644 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_create_angle.h b/src/MC/fix_bond_create_angle.h index 41fe5909f8..320f3225f1 100644 --- a/src/MC/fix_bond_create_angle.h +++ b/src/MC/fix_bond_create_angle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index d24159d807..ad72ac66aa 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index 4e7e5ab5a0..6226dd5ba5 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -32,15 +32,12 @@ #include "improper.h" #include "kspace.h" #include "math_const.h" -#include "math_extra.h" #include "math_special.h" #include "memory.h" #include "modify.h" -#include "molecule.h" #include "neighbor.h" #include "pair.h" #include "random_park.h" -#include "region.h" #include "update.h" #include diff --git a/src/MC/fix_charge_regulation.h b/src/MC/fix_charge_regulation.h index 3afaffddb7..4f7ae57f96 100644 --- a/src/MC/fix_charge_regulation.h +++ b/src/MC/fix_charge_regulation.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index e111642548..99153865f2 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp index 4d481e7d68..ff49d84f6b 100644 --- a/src/MC/fix_tfmc.cpp +++ b/src/MC/fix_tfmc.cpp @@ -17,18 +17,19 @@ #include "fix_tfmc.h" -#include -#include -#include #include "atom.h" -#include "force.h" -#include "group.h" -#include "random_mars.h" #include "comm.h" #include "domain.h" +#include "error.h" +#include "force.h" +#include "group.h" #include "memory.h" #include "modify.h" -#include "error.h" +#include "random_mars.h" + +#include +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h index d4f121eb90..6b95704612 100644 --- a/src/MC/fix_tfmc.h +++ b/src/MC/fix_tfmc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_widom.h b/src/MC/fix_widom.h index 19102e4f4a..c12be4ad75 100644 --- a/src/MC/fix_widom.h +++ b/src/MC/fix_widom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/pair_dsmc.h b/src/MC/pair_dsmc.h index 1d24a7eeba..784ada286c 100644 --- a/src/MC/pair_dsmc.h +++ b/src/MC/pair_dsmc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/fix_client_md.h b/src/MESSAGE/fix_client_md.h index 1c874c7278..f2e43717a9 100644 --- a/src/MESSAGE/fix_client_md.h +++ b/src/MESSAGE/fix_client_md.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/message.h b/src/MESSAGE/message.h index 88c658e44b..d4099737e6 100644 --- a/src/MESSAGE/message.h +++ b/src/MESSAGE/message.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server.h b/src/MESSAGE/server.h index 7c93db8c64..dffecaf1c8 100644 --- a/src/MESSAGE/server.h +++ b/src/MESSAGE/server.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server_mc.h b/src/MESSAGE/server_mc.h index d0fb489429..286a5ab465 100644 --- a/src/MESSAGE/server_mc.h +++ b/src/MESSAGE/server_mc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server_md.h b/src/MESSAGE/server_md.h index 289d70bdd8..1f15eccbec 100644 --- a/src/MESSAGE/server_md.h +++ b/src/MESSAGE/server_md.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/compute_msd_nongauss.h b/src/MISC/compute_msd_nongauss.h index aa029a7970..8931c50c09 100644 --- a/src/MISC/compute_msd_nongauss.h +++ b/src/MISC/compute_msd_nongauss.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/compute_ti.h b/src/MISC/compute_ti.h index d1557a436e..d82343f4eb 100644 --- a/src/MISC/compute_ti.h +++ b/src/MISC/compute_ti.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/dump_xtc.h b/src/MISC/dump_xtc.h index e242e7eef0..5ec9cee342 100644 --- a/src/MISC/dump_xtc.h +++ b/src/MISC/dump_xtc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index 12543fc2f3..9bb66930a1 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_efield.h b/src/MISC/fix_efield.h index 4a360b6464..d18629bdbc 100644 --- a/src/MISC/fix_efield.h +++ b/src/MISC/fix_efield.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_evaporate.h b/src/MISC/fix_evaporate.h index d26e8dba84..d09875b5bd 100644 --- a/src/MISC/fix_evaporate.h +++ b/src/MISC/fix_evaporate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_gld.h b/src/MISC/fix_gld.h index abb3286544..d8fa7408a4 100644 --- a/src/MISC/fix_gld.h +++ b/src/MISC/fix_gld.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_oneway.h b/src/MISC/fix_oneway.h index 75dcabda64..aeb0e9532f 100644 --- a/src/MISC/fix_oneway.h +++ b/src/MISC/fix_oneway.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp index 520940f2f0..d78a6bcb95 100644 --- a/src/MISC/fix_orient_bcc.cpp +++ b/src/MISC/fix_orient_bcc.cpp @@ -33,7 +33,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MISC/fix_orient_bcc.h b/src/MISC/fix_orient_bcc.h index 2035e85b15..7059e4bbfd 100644 --- a/src/MISC/fix_orient_bcc.h +++ b/src/MISC/fix_orient_bcc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -110,6 +110,6 @@ E: Fix orient/bcc found self twice The neighbor lists used by fix orient/bcc are messed up. If this error occurs, it is likely a bug, so send an email to the -"developers"_http://lammps.sandia.gov/authors.html. +"developers"_https://lammps.sandia.gov/authors.html. */ diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp index c94e91a0b5..559a56000e 100644 --- a/src/MISC/fix_orient_fcc.cpp +++ b/src/MISC/fix_orient_fcc.cpp @@ -30,7 +30,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MISC/fix_orient_fcc.h b/src/MISC/fix_orient_fcc.h index 8bdc098289..a6ec2d1884 100644 --- a/src/MISC/fix_orient_fcc.h +++ b/src/MISC/fix_orient_fcc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -110,6 +110,6 @@ E: Fix orient/fcc found self twice The neighbor lists used by fix orient/fcc are messed up. If this error occurs, it is likely a bug, so send an email to the -"developers"_http://lammps.sandia.gov/authors.html. +"developers"_https://lammps.sandia.gov/authors.html. */ diff --git a/src/MISC/fix_thermal_conductivity.h b/src/MISC/fix_thermal_conductivity.h index fa49a10bdf..0c59f29bd6 100644 --- a/src/MISC/fix_thermal_conductivity.h +++ b/src/MISC/fix_thermal_conductivity.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_ttm.h b/src/MISC/fix_ttm.h index 76631dbf57..ddcebfe46a 100644 --- a/src/MISC/fix_ttm.h +++ b/src/MISC/fix_ttm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_viscosity.h b/src/MISC/fix_viscosity.h index 547febfa60..519658a27f 100644 --- a/src/MISC/fix_viscosity.h +++ b/src/MISC/fix_viscosity.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut.h b/src/MISC/pair_nm_cut.h index 692c8559d7..83a0846321 100644 --- a/src/MISC/pair_nm_cut.h +++ b/src/MISC/pair_nm_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut_coul_cut.h b/src/MISC/pair_nm_cut_coul_cut.h index cefeb58ba9..0586f0a16f 100644 --- a/src/MISC/pair_nm_cut_coul_cut.h +++ b/src/MISC/pair_nm_cut_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut_coul_long.h b/src/MISC/pair_nm_cut_coul_long.h index 362474cffd..4a8e49e2b6 100644 --- a/src/MISC/pair_nm_cut_coul_long.h +++ b/src/MISC/pair_nm_cut_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h index 1172111247..01255fff6d 100644 --- a/src/MLIAP/compute_mliap.h +++ b/src/MLIAP/compute_mliap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h index a9ada7ebd7..bfefa53af0 100644 --- a/src/MLIAP/mliap_data.h +++ b/src/MLIAP/mliap_data.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_descriptor.h b/src/MLIAP/mliap_descriptor.h index 44fe2f21ad..7f162d6ee4 100644 --- a/src/MLIAP/mliap_descriptor.h +++ b/src/MLIAP/mliap_descriptor.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h index 40630e5131..09cb56f445 100644 --- a/src/MLIAP/mliap_descriptor_snap.h +++ b/src/MLIAP/mliap_descriptor_snap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h index 96cfff0a3d..98bae35d2f 100644 --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_linear.h b/src/MLIAP/mliap_model_linear.h index 89c69d3537..1603f0cb53 100644 --- a/src/MLIAP/mliap_model_linear.h +++ b/src/MLIAP/mliap_model_linear.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h index abdb9dec0f..0f04b09f9a 100644 --- a/src/MLIAP/mliap_model_nn.h +++ b/src/MLIAP/mliap_model_nn.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_python.cpp b/src/MLIAP/mliap_model_python.cpp index 4dda7df357..6f88c41bce 100644 --- a/src/MLIAP/mliap_model_python.cpp +++ b/src/MLIAP/mliap_model_python.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_python.h b/src/MLIAP/mliap_model_python.h index 57110f36e2..f776b9a795 100644 --- a/src/MLIAP/mliap_model_python.h +++ b/src/MLIAP/mliap_model_python.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_quadratic.h b/src/MLIAP/mliap_model_quadratic.h index 28f1732f9b..eabb8acfbe 100644 --- a/src/MLIAP/mliap_model_quadratic.h +++ b/src/MLIAP/mliap_model_quadratic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index 85374e9214..ab081f8462 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -35,7 +35,6 @@ #include #include -#include "error.h" using namespace LAMMPS_NS; diff --git a/src/MLIAP/pair_mliap.h b/src/MLIAP/pair_mliap.h index c31634e923..d8fb82c8b7 100644 --- a/src/MLIAP/pair_mliap.h +++ b/src/MLIAP/pair_mliap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h index 444c833d37..28ed51e8ce 100644 --- a/src/MOLECULE/angle_charmm.h +++ b/src/MOLECULE/angle_charmm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h index ca1f4178f8..915acab85e 100644 --- a/src/MOLECULE/angle_cosine.h +++ b/src/MOLECULE/angle_cosine.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_delta.h b/src/MOLECULE/angle_cosine_delta.h index 70b574b234..28a14149f6 100644 --- a/src/MOLECULE/angle_cosine_delta.h +++ b/src/MOLECULE/angle_cosine_delta.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_periodic.h b/src/MOLECULE/angle_cosine_periodic.h index f0188b6c17..2f25245dbe 100644 --- a/src/MOLECULE/angle_cosine_periodic.h +++ b/src/MOLECULE/angle_cosine_periodic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h index a19a923850..d4539a3b23 100644 --- a/src/MOLECULE/angle_cosine_squared.h +++ b/src/MOLECULE/angle_cosine_squared.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h index f371178d58..109da340c7 100644 --- a/src/MOLECULE/angle_harmonic.h +++ b/src/MOLECULE/angle_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index 8c854dc2e6..bbfa6d38b7 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index 0ce0b4baab..6bff95af40 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index 403167ac11..ba32265374 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 1abd3351d3..569ea4e11d 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index bcfa13d9d3..9203e5d040 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index 99acf5d855..efc178ad5a 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index 78ce169870..915b5cf23b 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index 8cfc17dc68..b2f62d49fc 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h index 95ecf8db10..54cfb19a92 100644 --- a/src/MOLECULE/bond_gromos.h +++ b/src/MOLECULE/bond_gromos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h index 39b4f68af5..b335e23a97 100644 --- a/src/MOLECULE/bond_harmonic.h +++ b/src/MOLECULE/bond_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index 6d7ec8f8aa..6110eda171 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_nonlinear.h b/src/MOLECULE/bond_nonlinear.h index 29191698d3..8624e9bb14 100644 --- a/src/MOLECULE/bond_nonlinear.h +++ b/src/MOLECULE/bond_nonlinear.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index 60ccf307b9..0642b5e8d4 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h index b08059415b..3c95069ee2 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index d56c875744..f8322fd9a1 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -17,19 +17,18 @@ #include "dihedral_charmm.h" -#include -#include #include "atom.h" #include "comm.h" -#include "neighbor.h" +#include "error.h" #include "force.h" -#include "pair.h" -#include "update.h" -#include "respa.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include "pair.h" +#include "respa.h" +#include "update.h" +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index 4be3925dad..54ff666e0b 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index 09372f67ac..15e3aedc80 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -20,19 +20,18 @@ #include "dihedral_charmmfsw.h" -#include -#include #include "atom.h" #include "comm.h" -#include "neighbor.h" +#include "error.h" #include "force.h" -#include "pair.h" -#include "update.h" -#include "respa.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include "pair.h" +#include "respa.h" +#include "update.h" +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/MOLECULE/dihedral_charmmfsw.h b/src/MOLECULE/dihedral_charmmfsw.h index b33250004b..89a0539a1d 100644 --- a/src/MOLECULE/dihedral_charmmfsw.h +++ b/src/MOLECULE/dihedral_charmmfsw.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index 6792d16a20..d1fe038c5e 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h index 0213c59e8a..f8981dd34a 100644 --- a/src/MOLECULE/dihedral_helix.h +++ b/src/MOLECULE/dihedral_helix.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index bb3d7183f7..92e4d24723 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index 01878173cd..c6f6ad7ad0 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/fix_cmap.h b/src/MOLECULE/fix_cmap.h index cd0c01a921..d1dd3afbf2 100644 --- a/src/MOLECULE/fix_cmap.h +++ b/src/MOLECULE/fix_cmap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index 055d2ca9b8..8edbe5144d 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index 5949c6911e..86b8bf34f6 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index da9d6c8f4b..7a89fc5331 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h index 1f33e178c1..5cd745e6ae 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.h +++ b/src/MOLECULE/pair_hbond_dreiding_lj.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.h b/src/MOLECULE/pair_hbond_dreiding_morse.h index 77d0d43c86..dc4b9b8614 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.h +++ b/src/MOLECULE/pair_hbond_dreiding_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h index 1c4ef00fc5..9a1e3cb1ea 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h index 7f0ab9d26e..ead7792c4f 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h index 95272cd944..82dbd44e9e 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h index b69781b160..4852275030 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h index ea801db685..d0ff796d39 100644 --- a/src/MOLECULE/pair_tip4p_cut.h +++ b/src/MOLECULE/pair_tip4p_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h index 36b43e3f08..3486f20f53 100644 --- a/src/MPIIO/dump_atom_mpiio.h +++ b/src/MPIIO/dump_atom_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h index eec078e502..d0855f55fb 100644 --- a/src/MPIIO/dump_cfg_mpiio.h +++ b/src/MPIIO/dump_cfg_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h index 334b1377a5..8be38364b3 100644 --- a/src/MPIIO/dump_custom_mpiio.h +++ b/src/MPIIO/dump_custom_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h index 484d2a53db..b2fde6306a 100644 --- a/src/MPIIO/dump_xyz_mpiio.h +++ b/src/MPIIO/dump_xyz_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- --------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/restart_mpiio.h b/src/MPIIO/restart_mpiio.h index 4cc7558d46..f3594573be 100644 --- a/src/MPIIO/restart_mpiio.h +++ b/src/MPIIO/restart_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MSCG/fix_mscg.h b/src/MSCG/fix_mscg.h index bcc087f0dc..520a6b1ac3 100644 --- a/src/MSCG/fix_mscg.h +++ b/src/MSCG/fix_mscg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/Makefile b/src/Makefile index d5f0e600d6..1606f9b239 100644 --- a/src/Makefile +++ b/src/Makefile @@ -59,11 +59,10 @@ PACKUSER = user-adios user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-c user-qtb user-quip user-reaction user-reaxc user-scafacos user-smd user-smtbq \ user-sdpd user-sph user-tally user-uef user-vtk user-yaff -PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems \ - python voronoi \ - user-adios user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \ - user-netcdf user-plumed user-qmmm user-quip user-scafacos \ - user-smd user-vtk user-mesont user-pace +PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems python voronoi \ + user-adios user-atc user-awpmd user-colvars user-h5md user-lb user-mesont \ + user-molfile user-netcdf user-pace user-plumed user-qmmm user-quip \ + user-scafacos user-smd user-vtk PACKSYS = compress mpiio python user-lb @@ -71,7 +70,7 @@ PACKINT = gpu kokkos message poems user-atc user-awpmd user-colvars user-mesont PACKEXT = kim latte mscg voronoi \ user-adios user-h5md user-molfile user-netcdf user-pace user-plumed \ - user-qmmm user-quip user-smd user-vtk + user-qmmm user-quip user-scafacos user-smd user-vtk PACKALL = $(PACKAGE) $(PACKUSER) diff --git a/src/OPT/pair_eam_alloy_opt.h b/src/OPT/pair_eam_alloy_opt.h index 3fdfc449e9..6c56ca76dd 100644 --- a/src/OPT/pair_eam_alloy_opt.h +++ b/src/OPT/pair_eam_alloy_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_fs_opt.h b/src/OPT/pair_eam_fs_opt.h index f0288d5c57..63f0ea8499 100644 --- a/src/OPT/pair_eam_fs_opt.h +++ b/src/OPT/pair_eam_fs_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_opt.h b/src/OPT/pair_eam_opt.h index b9bc6a5a34..6805e2a1cb 100644 --- a/src/OPT/pair_eam_opt.h +++ b/src/OPT/pair_eam_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.h b/src/OPT/pair_lj_charmm_coul_long_opt.h index 39477fae99..3f1bf44a8f 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.h +++ b/src/OPT/pair_lj_charmm_coul_long_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_coul_long_opt.h b/src/OPT/pair_lj_cut_coul_long_opt.h index 435d27ff2f..b136dcb34d 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.h +++ b/src/OPT/pair_lj_cut_coul_long_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_opt.h b/src/OPT/pair_lj_cut_opt.h index 4c145ab711..60afee870e 100644 --- a/src/OPT/pair_lj_cut_opt.h +++ b/src/OPT/pair_lj_cut_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.h b/src/OPT/pair_lj_cut_tip4p_long_opt.h index 8aa3955c2b..79c1d1e001 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.h +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_long_coul_long_opt.h b/src/OPT/pair_lj_long_coul_long_opt.h index 0bed57cac2..39a8dabbfd 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.h +++ b/src/OPT/pair_lj_long_coul_long_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_morse_opt.h b/src/OPT/pair_morse_opt.h index 1415f6b789..bb870d6e6e 100644 --- a/src/OPT/pair_morse_opt.h +++ b/src/OPT/pair_morse_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_ufm_opt.h b/src/OPT/pair_ufm_opt.h index edac708403..6df271edad 100644 --- a/src/OPT/pair_ufm_opt.h +++ b/src/OPT/pair_ufm_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index 5739ea55c1..66ef2d4230 100644 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_damage_atom.h b/src/PERI/compute_damage_atom.h index ae3886bc6c..ea0c4fd993 100644 --- a/src/PERI/compute_damage_atom.h +++ b/src/PERI/compute_damage_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_dilatation_atom.h b/src/PERI/compute_dilatation_atom.h index a247cc9291..ead6a68189 100644 --- a/src/PERI/compute_dilatation_atom.h +++ b/src/PERI/compute_dilatation_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_plasticity_atom.h b/src/PERI/compute_plasticity_atom.h index ccd6ef1e63..0022bf2215 100644 --- a/src/PERI/compute_plasticity_atom.h +++ b/src/PERI/compute_plasticity_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/fix_peri_neigh.h b/src/PERI/fix_peri_neigh.h index 247ceaaa43..b72d666390 100644 --- a/src/PERI/fix_peri_neigh.h +++ b/src/PERI/fix_peri_neigh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_eps.h b/src/PERI/pair_peri_eps.h index c5d2cd2976..39e0a6c034 100644 --- a/src/PERI/pair_peri_eps.h +++ b/src/PERI/pair_peri_eps.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_lps.h b/src/PERI/pair_peri_lps.h index caaac05185..0cdaa93656 100644 --- a/src/PERI/pair_peri_lps.h +++ b/src/PERI/pair_peri_lps.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index 25e7a8e83f..543d87424e 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_ves.h b/src/PERI/pair_peri_ves.h index 8aae426510..8e52027055 100644 --- a/src/PERI/pair_peri_ves.h +++ b/src/PERI/pair_peri_ves.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PLUGIN/plugin.h b/src/PLUGIN/plugin.h index 4b4bca9878..bc1d473c90 100644 --- a/src/PLUGIN/plugin.h +++ b/src/PLUGIN/plugin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index 7c81889639..30f6c775d7 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h index 48fb0b404f..63cdaea8de 100644 --- a/src/PYTHON/fix_python_invoke.h +++ b/src/PYTHON/fix_python_invoke.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/fix_python_move.h b/src/PYTHON/fix_python_move.h index 2220709970..e1257e8fe5 100644 --- a/src/PYTHON/fix_python_move.h +++ b/src/PYTHON/fix_python_move.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/pair_python.h b/src/PYTHON/pair_python.h index 881bfe2835..1ca290f4a1 100644 --- a/src/PYTHON/pair_python.h +++ b/src/PYTHON/pair_python.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/python_compat.h b/src/PYTHON/python_compat.h index 97946349b2..9263cd3e95 100644 --- a/src/PYTHON/python_compat.h +++ b/src/PYTHON/python_compat.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/python_impl.h b/src/PYTHON/python_impl.h index f53694a00b..c031eb236c 100644 --- a/src/PYTHON/python_impl.h +++ b/src/PYTHON/python_impl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/python_utils.h b/src/PYTHON/python_utils.h index 82422916ff..45dd58456c 100644 --- a/src/PYTHON/python_utils.h +++ b/src/PYTHON/python_utils.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h index 9a3087840b..1ec9df5932 100644 --- a/src/QEQ/fix_qeq.h +++ b/src/QEQ/fix_qeq.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_dynamic.h b/src/QEQ/fix_qeq_dynamic.h index dc885a6b1f..36bd448065 100644 --- a/src/QEQ/fix_qeq_dynamic.h +++ b/src/QEQ/fix_qeq_dynamic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_fire.h b/src/QEQ/fix_qeq_fire.h index 9fd81176e8..26663e5a45 100644 --- a/src/QEQ/fix_qeq_fire.h +++ b/src/QEQ/fix_qeq_fire.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index 9cea930de9..4ef24e6a97 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -31,7 +31,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h index eae9603bf5..323a2ba489 100644 --- a/src/QEQ/fix_qeq_point.h +++ b/src/QEQ/fix_qeq_point.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 3c1cfb2919..df720bc490 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -32,7 +32,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h index dfdea2b719..a9524fa382 100644 --- a/src/QEQ/fix_qeq_shielded.h +++ b/src/QEQ/fix_qeq_shielded.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h index bf1a98a6d5..9e9a9bbd67 100644 --- a/src/QEQ/fix_qeq_slater.h +++ b/src/QEQ/fix_qeq_slater.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/compute_event_displace.h b/src/REPLICA/compute_event_displace.h index 481df39b07..269eef438a 100644 --- a/src/REPLICA/compute_event_displace.h +++ b/src/REPLICA/compute_event_displace.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event.h b/src/REPLICA/fix_event.h index a8f6f93d5f..96a6626477 100644 --- a/src/REPLICA/fix_event.h +++ b/src/REPLICA/fix_event.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_hyper.h b/src/REPLICA/fix_event_hyper.h index af685ee539..9a04a30bed 100644 --- a/src/REPLICA/fix_event_hyper.h +++ b/src/REPLICA/fix_event_hyper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_prd.h b/src/REPLICA/fix_event_prd.h index 363de31e9d..2f28c62dd4 100644 --- a/src/REPLICA/fix_event_prd.h +++ b/src/REPLICA/fix_event_prd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_tad.h b/src/REPLICA/fix_event_tad.h index dcc8a67fe4..e1e976a0ba 100644 --- a/src/REPLICA/fix_event_tad.h +++ b/src/REPLICA/fix_event_tad.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper.h b/src/REPLICA/fix_hyper.h index 74acada4fe..e2ae205649 100644 --- a/src/REPLICA/fix_hyper.h +++ b/src/REPLICA/fix_hyper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper_global.h b/src/REPLICA/fix_hyper_global.h index dd2c807ad3..8f7620ca66 100644 --- a/src/REPLICA/fix_hyper_global.h +++ b/src/REPLICA/fix_hyper_global.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h index aa3f050bb9..4085a82de4 100644 --- a/src/REPLICA/fix_hyper_local.h +++ b/src/REPLICA/fix_hyper_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h index 5324b06432..b686ef6d47 100644 --- a/src/REPLICA/fix_neb.h +++ b/src/REPLICA/fix_neb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h index a96ccf3727..a6418c89a0 100644 --- a/src/REPLICA/hyper.h +++ b/src/REPLICA/hyper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index 7183bdd168..295e97dee8 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -436,9 +436,10 @@ void NEB::readfile(char *file, int flag) while (nread < nlines) { nchunk = MIN(nlines-nread,CHUNK); if (flag == 0) - eofflag = comm->read_lines_from_file_universe(fp,nchunk,MAXLINE,buffer); + eofflag = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer, + universe->me,universe->uworld); else - eofflag = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + eofflag = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world); if (eofflag) error->all(FLERR,"Unexpected end of NEB file"); buf = buffer; diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 8298766ccf..6c4071baa1 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index 0d8fde1bfe..c21ec4e319 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h index 91e570c707..cf2136f0d5 100644 --- a/src/REPLICA/tad.h +++ b/src/REPLICA/tad.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h index 3f7d813f2a..40293de483 100644 --- a/src/REPLICA/temper.h +++ b/src/REPLICA/temper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index f31ebdfa17..e2c9ac2900 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_erotate_rigid.h b/src/RIGID/compute_erotate_rigid.h index a08e8d51a0..fae6cf5a10 100644 --- a/src/RIGID/compute_erotate_rigid.h +++ b/src/RIGID/compute_erotate_rigid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_ke_rigid.h b/src/RIGID/compute_ke_rigid.h index 97ceb24cfd..2cbd059da3 100644 --- a/src/RIGID/compute_ke_rigid.h +++ b/src/RIGID/compute_ke_rigid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_rigid_local.h b/src/RIGID/compute_rigid_local.h index bedb8574d0..1fb7e93b5b 100644 --- a/src/RIGID/compute_rigid_local.h +++ b/src/RIGID/compute_rigid_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h index 860ed3d1f3..456b99320a 100644 --- a/src/RIGID/fix_ehex.h +++ b/src/RIGID/fix_ehex.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h index cab148f10c..7b541bac77 100644 --- a/src/RIGID/fix_rattle.h +++ b/src/RIGID/fix_rattle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index 582d4ed3f5..e8f251856d 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -329,7 +329,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : pstyle = ANISO; dimension = domain->dimension; - for (int i = 0; i < 3; i++) { + for (i = 0; i < 3; i++) { p_start[i] = p_stop[i] = p_period[i] = 0.0; p_flag[i] = 0; } @@ -551,7 +551,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : // set pstat_flag pstat_flag = 0; - for (int i = 0; i < 3; i++) + for (i = 0; i < 3; i++) if (p_flag[i]) pstat_flag = 1; if (pcouple == XYZ || (dimension == 2 && pcouple == XY)) pstyle = ISO; @@ -2301,7 +2301,7 @@ void FixRigid::readfile(int which, double *vec, int nread = 0; while (nread < nlines) { nchunk = MIN(nlines-nread,CHUNK); - eofflag = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + eofflag = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world); if (eofflag) error->all(FLERR,"Unexpected end of fix rigid file"); buf = buffer; diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index cd32d0ca72..e04b4cf143 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h index 10ad9b24fb..86492e5531 100644 --- a/src/RIGID/fix_rigid_nh.h +++ b/src/RIGID/fix_rigid_nh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index 242c33eb3a..cc7ea24c34 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -31,7 +31,6 @@ #include "math_extra.h" #include "memory.h" #include "modify.h" -#include "molecule.h" #include "rigid_const.h" #include "update.h" @@ -706,7 +705,7 @@ void FixRigidNHSmall::final_integrate() if (pstat_flag) { akin_t = akin_r = 0.0; - for (int ibody = 0; ibody < nlocal_body; ibody++) { + for (ibody = 0; ibody < nlocal_body; ibody++) { Body *b = &body[ibody]; akin_t += b->mass*(b->vcm[0]*b->vcm[0] + b->vcm[1]*b->vcm[1] + b->vcm[2]*b->vcm[2]); @@ -857,7 +856,7 @@ void FixRigidNHSmall::nhc_press_integrate() double tb_mass = kt / (p_freq_max * p_freq_max); q_b[0] = dimension * dimension * tb_mass; - for (int i = 1; i < p_chain; i++) { + for (i = 1; i < p_chain; i++) { q_b[i] = tb_mass; f_eta_b[i] = q_b[i-1] * eta_dot_b[i-1] * eta_dot_b[i-1] - kt; f_eta_b[i] /= q_b[i]; @@ -942,7 +941,7 @@ double FixRigidNHSmall::compute_scalar() ke_t = 0.0; ke_q = 0.0; - for (int i = 0; i < nlocal_body; i++) { + for (i = 0; i < nlocal_body; i++) { vcm = body[i].vcm; quat = body[i].quat; ke_t += body[i].mass * (vcm[0]*vcm[0] + vcm[1]*vcm[1] + diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h index 899cec1122..54d5421ceb 100644 --- a/src/RIGID/fix_rigid_nh_small.h +++ b/src/RIGID/fix_rigid_nh_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nph.h b/src/RIGID/fix_rigid_nph.h index 836c357d8f..9f716286ae 100644 --- a/src/RIGID/fix_rigid_nph.h +++ b/src/RIGID/fix_rigid_nph.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nph_small.h b/src/RIGID/fix_rigid_nph_small.h index 073fbee5eb..798d0b904b 100644 --- a/src/RIGID/fix_rigid_nph_small.h +++ b/src/RIGID/fix_rigid_nph_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_npt.h b/src/RIGID/fix_rigid_npt.h index 09efecdae8..6c10f44ac9 100644 --- a/src/RIGID/fix_rigid_npt.h +++ b/src/RIGID/fix_rigid_npt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h index 82bac2780e..2b3f0e3b5e 100644 --- a/src/RIGID/fix_rigid_npt_small.h +++ b/src/RIGID/fix_rigid_npt_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nve.h b/src/RIGID/fix_rigid_nve.h index 22039eaf09..59ba184279 100644 --- a/src/RIGID/fix_rigid_nve.h +++ b/src/RIGID/fix_rigid_nve.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nve_small.h b/src/RIGID/fix_rigid_nve_small.h index f534a3efa8..96de7f2bcd 100644 --- a/src/RIGID/fix_rigid_nve_small.h +++ b/src/RIGID/fix_rigid_nve_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nvt.h b/src/RIGID/fix_rigid_nvt.h index 11091125ae..4c2c003d78 100644 --- a/src/RIGID/fix_rigid_nvt.h +++ b/src/RIGID/fix_rigid_nvt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nvt_small.h b/src/RIGID/fix_rigid_nvt_small.h index 5fd0ce290a..4f83546b77 100644 --- a/src/RIGID/fix_rigid_nvt_small.h +++ b/src/RIGID/fix_rigid_nvt_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 8f2e855cea..05856dc3fa 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -192,7 +192,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : pcouple = NONE; pstyle = ANISO; - for (int i = 0; i < 3; i++) { + for (i = 0; i < 3; i++) { p_start[i] = p_stop[i] = p_period[i] = 0.0; p_flag[i] = 0; } @@ -367,7 +367,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : // error check and further setup for Molecule template if (onemols) { - for (int i = 0; i < nmol; i++) { + for (i = 0; i < nmol; i++) { if (onemols[i]->xflag == 0) error->all(FLERR,"Fix rigid/small molecule must have coordinates"); if (onemols[i]->typeflag == 0) @@ -385,7 +385,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : // set pstat_flag pstat_flag = 0; - for (int i = 0; i < 3; i++) + for (i = 0; i < 3; i++) if (p_flag[i]) pstat_flag = 1; if (pcouple == XYZ || (domain->dimension == 2 && pcouple == XY)) pstyle = ISO; @@ -451,7 +451,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : int one = 0; bigint atomone = 0; - for (int i = 0; i < nlocal; i++) { + for (i = 0; i < nlocal; i++) { if (bodyown[i] >= 0) one++; if (bodytag[i] > 0) atomone++; } @@ -977,7 +977,7 @@ void FixRigidSmall::compute_forces_and_torques() // include Langevin thermostat forces and torques if (langflag) { - for (int ibody = 0; ibody < nlocal_body; ibody++) { + for (ibody = 0; ibody < nlocal_body; ibody++) { fcm = body[ibody].fcm; fcm[0] += langextra[ibody][0]; fcm[1] += langextra[ibody][1]; @@ -1162,7 +1162,7 @@ int FixRigidSmall::dof(int tgroup) // 2 = # of particles in rigid body, disregarding temperature group memory->create(counts,nlocal_body+nghost_body,3,"rigid/small:counts"); - for (int i = 0; i < nlocal_body+nghost_body; i++) + for (i = 0; i < nlocal_body+nghost_body; i++) counts[i][0] = counts[i][1] = counts[i][2] = 0; // tally counts from my owned atoms @@ -1629,7 +1629,7 @@ void FixRigidSmall::create_bodies(tagint *bodyID) MPI_Allreduce(&rsqfar,&maxextent,1,MPI_DOUBLE,MPI_MAX,world); maxextent = sqrt(maxextent); if (onemols) { - for (int i = 0; i < nmol; i++) + for (i = 0; i < nmol; i++) maxextent = MAX(maxextent,onemols[i]->maxextent); } } @@ -1740,7 +1740,7 @@ int FixRigidSmall::rendezvous_body(int n, char *inbuf, double rsqfar = 0.0; - for (int i = 0; i < n; i++) { + for (i = 0; i < n; i++) { m = hash.find(in[i].bodyID)->second; xown = in[iclose[m]].x; x = in[i].x; @@ -1760,7 +1760,7 @@ int FixRigidSmall::rendezvous_body(int n, char *inbuf, OutRvous *out = (OutRvous *) memory->smalloc(nout*sizeof(OutRvous),"rigid/small:out"); - for (int i = 0; i < nout; i++) { + for (i = 0; i < nout; i++) { proclist[i] = in[i].me; out[i].ilocal = in[i].ilocal; m = hash.find(in[i].bodyID)->second; @@ -2474,7 +2474,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody) int nread = 0; while (nread < nlines) { nchunk = MIN(nlines-nread,CHUNK); - eofflag = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + eofflag = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world); if (eofflag) error->all(FLERR,"Unexpected end of fix rigid/small file"); buf = buffer; @@ -2492,7 +2492,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody) // for which = 0, store all but inertia directly in body struct // for which = 1, store inertia tensor array, invert 3,4,5 values to Voigt - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { next = strchr(buf,'\n'); values[0] = strtok(buf," \t\n\r\f"); diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 6534017971..16a5e58da5 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index f1be3e2d1d..d627986038 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/rigid_const.h b/src/RIGID/rigid_const.h index b345a6b9dc..b37bd9fad2 100644 --- a/src/RIGID/rigid_const.h +++ b/src/RIGID/rigid_const.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index cc26acc8b8..e2cf1cb025 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h index 43a4ca77a4..e253e1860f 100644 --- a/src/SHOCK/fix_msst.h +++ b/src/SHOCK/fix_msst.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_nphug.h b/src/SHOCK/fix_nphug.h index 9ad5e3ab00..bdf28d75d1 100644 --- a/src/SHOCK/fix_nphug.h +++ b/src/SHOCK/fix_nphug.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h index 28135b2359..1801d5c86a 100644 --- a/src/SHOCK/fix_wall_piston.h +++ b/src/SHOCK/fix_wall_piston.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h index 1ad325729d..c9ef46a2f5 100644 --- a/src/SNAP/compute_sna_atom.h +++ b/src/SNAP/compute_sna_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h index 15609bdfdc..e5c54226e8 100644 --- a/src/SNAP/compute_snad_atom.h +++ b/src/SNAP/compute_snad_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h index 7151839c8c..43fe4df882 100644 --- a/src/SNAP/compute_snap.h +++ b/src/SNAP/compute_snap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h index 857671388b..36a64239da 100644 --- a/src/SNAP/compute_snav_atom.h +++ b/src/SNAP/compute_snav_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index b307da4947..0d1964e73c 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -25,7 +25,6 @@ #include "tokenizer.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index ee596d2ba7..3f8393b03c 100644 --- a/src/SNAP/pair_snap.h +++ b/src/SNAP/pair_snap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h index 746b55fb70..1444fecaf7 100644 --- a/src/SNAP/sna.h +++ b/src/SNAP/sna.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index f24791605d..6aa1cccee0 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 9108cd7dfa..c43e7784b4 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -23,8 +23,6 @@ #include "compute_spin.h" -#include -#include #include "atom.h" #include "error.h" #include "fix_precession_spin.h" @@ -32,9 +30,13 @@ #include "math_const.h" #include "memory.h" #include "modify.h" +#include "pair_hybrid.h" #include "pair_spin.h" #include "update.h" +#include +#include + using namespace LAMMPS_NS; using namespace MathConst; @@ -82,15 +84,18 @@ void ComputeSpin::init() // loop 1: obtain # of Pairs, and # of Pair/Spin styles - if (force->pair_match("spin",0,0)) { // only one Pair/Spin style - pair = force->pair_match("spin",0,0); - npairs = pair->instance_total; + PairHybrid *hybrid = (PairHybrid *)force->pair_match("^hybrid",0); + if (force->pair_match("^spin",0,0)) { // only one Pair/Spin style + pair = force->pair_match("^spin",0,0); + if (hybrid == nullptr) npairs = 1; + else npairs = hybrid->nstyles; npairspin = 1; - } else if (force->pair_match("spin",0,1)) { // more than one Pair/Spin style - pair = force->pair_match("spin",0,1); - npairs = pair->instance_total; + } else if (force->pair_match("^spin",0,1)) { // more than one Pair/Spin style + pair = force->pair_match("^spin",0,1); + if (hybrid == nullptr) npairs = 1; + else npairs = hybrid->nstyles; for (int i = 0; ipair_match("spin",0,i)) { + if (force->pair_match("^spin",0,i)) { npairspin ++; } } @@ -107,25 +112,25 @@ void ComputeSpin::init() int count = 0; if (npairspin == 1) { count = 1; - spin_pairs[0] = (PairSpin *) force->pair_match("spin",0,0); + spin_pairs[0] = (PairSpin *) force->pair_match("^spin",0,0); } else if (npairspin > 1) { for (int i = 0; ipair_match("spin",0,i)) { - spin_pairs[count] = (PairSpin *) force->pair_match("spin",0,i); + if (force->pair_match("^spin",0,i)) { + spin_pairs[count] = (PairSpin *) force->pair_match("^spin",0,i); count++; } } } if (count != npairspin) - error->all(FLERR,"Incorrect number of spin pairs"); + error->all(FLERR,"Incorrect number of spin pair styles"); // set pair/spin and long/spin flags if (npairspin >= 1) pair_spin_flag = 1; for (int i = 0; ipair_match("spin/long",0,i)) { + if (force->pair_match("^spin/long",0,i)) { long_spin_flag = 1; } } @@ -134,7 +139,7 @@ void ComputeSpin::init() int iforce; for (iforce = 0; iforce < modify->nfix; iforce++) { - if (strstr(modify->fix[iforce]->style,"precession/spin")) { + if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) { precession_spin_flag = 1; lockprecessionspin = (FixPrecessionSpin *) modify->fix[iforce]; } diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index d98a61bb39..3b4c28674e 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 949833caa7..ae9d637180 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -22,21 +22,20 @@ ------------------------------------------------------------------------- */ #include "fix_langevin_spin.h" -#include -#include + #include "atom.h" #include "comm.h" #include "error.h" #include "force.h" -#include "group.h" #include "math_const.h" -#include "memory.h" #include "modify.h" -// #include "random_park.h" #include "random_mars.h" #include "respa.h" #include "update.h" +#include +#include + using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; @@ -142,15 +141,11 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3]) /* ---------------------------------------------------------------------- */ -void FixLangevinSpin::add_temperature(int i, double spi[3], double fmi[3]) +void FixLangevinSpin::add_temperature(double fmi[3]) { - // double rx = sigma*(2.0*random->uniform() - 1.0); - // double ry = sigma*(2.0*random->uniform() - 1.0); - // double rz = sigma*(2.0*random->uniform() - 1.0); double rx = sigma*random->gaussian(); double ry = sigma*random->gaussian(); double rz = sigma*random->gaussian(); - double hbar = force->hplanck/MY_2PI; // adding the random field @@ -172,6 +167,6 @@ void FixLangevinSpin::compute_single_langevin(int i, double spi[3], double fmi[3 int *mask = atom->mask; if (mask[i] & groupbit) { if (tdamp_flag) add_tdamping(spi,fmi); - if (temp_flag) add_temperature(i,spi,fmi); + if (temp_flag) add_temperature(fmi); } } diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 090e5b666a..3e228536a2 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -34,7 +34,7 @@ class FixLangevinSpin : public Fix { void init(); void setup(int); void add_tdamping(double *, double *); // add transverse damping - void add_temperature(int, double *, double *); + void add_temperature(double[3]); void compute_single_langevin(int, double *, double *); protected: diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp index 620d0a47bd..7bef18e9e7 100644 --- a/src/SPIN/fix_neb_spin.cpp +++ b/src/SPIN/fix_neb_spin.cpp @@ -27,7 +27,6 @@ #include "comm.h" #include "compute.h" #include "error.h" -#include "force.h" #include "group.h" #include "memory.h" #include "modify.h" diff --git a/src/SPIN/fix_neb_spin.h b/src/SPIN/fix_neb_spin.h index 9646684a3a..3c095ef3c2 100644 --- a/src/SPIN/fix_neb_spin.h +++ b/src/SPIN/fix_neb_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 5da7c32b6c..b340a08c65 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -22,21 +22,24 @@ ------------------------------------------------------------------------- */ #include "fix_nve_spin.h" -#include + #include "atom.h" #include "citeme.h" #include "comm.h" #include "domain.h" #include "error.h" -#include "fix_precession_spin.h" #include "fix_langevin_spin.h" +#include "fix_precession_spin.h" #include "fix_setforce_spin.h" #include "force.h" #include "memory.h" #include "modify.h" +#include "pair_hybrid.h" #include "pair_spin.h" #include "update.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; @@ -60,7 +63,7 @@ enum{NONE}; FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), - pair(nullptr), spin_pairs(nullptr), locklangevinspin(nullptr), + pair(nullptr), spin_pairs(nullptr), locklangevinspin(nullptr), locksetforcespin(nullptr), lockprecessionspin(nullptr), rsec(nullptr), stack_head(nullptr), stack_foot(nullptr), backward_stacks(nullptr), forward_stacks(nullptr) @@ -75,7 +78,7 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : nlocal_max = 0; npairs = 0; npairspin = 0; - + // test nprec nprecspin = nlangspin = nsetspin = 0; @@ -172,15 +175,18 @@ void FixNVESpin::init() // loop 1: obtain # of Pairs, and # of Pair/Spin styles - if (force->pair_match("spin",0,0)) { // only one Pair/Spin style - pair = force->pair_match("spin",0,0); - npairs = pair->instance_total; + PairHybrid *hybrid = (PairHybrid *)force->pair_match("^hybrid",0); + if (force->pair_match("^spin",0,0)) { // only one Pair/Spin style + pair = force->pair_match("^spin",0,0); + if (hybrid == nullptr) npairs = 1; + else npairs = hybrid->nstyles; npairspin = 1; - } else if (force->pair_match("spin",0,1)) { // more than one Pair/Spin style - pair = force->pair_match("spin",0,1); - npairs = pair->instance_total; + } else if (force->pair_match("^spin",0,1)) { // more than one Pair/Spin style + pair = force->pair_match("^spin",0,1); + if (hybrid == nullptr) npairs = 1; + else npairs = hybrid->nstyles; for (int i = 0; ipair_match("spin",0,i)) { + if (force->pair_match("^spin",0,i)) { npairspin ++; } } @@ -197,18 +203,18 @@ void FixNVESpin::init() int count1 = 0; if (npairspin == 1) { count1 = 1; - spin_pairs[0] = (PairSpin *) force->pair_match("spin",0,0); + spin_pairs[0] = (PairSpin *) force->pair_match("^spin",0,0); } else if (npairspin > 1) { for (int i = 0; ipair_match("spin",0,i)) { - spin_pairs[count1] = (PairSpin *) force->pair_match("spin",0,i); + if (force->pair_match("^spin",0,i)) { + spin_pairs[count1] = (PairSpin *) force->pair_match("^spin",0,i); count1++; } } } if (count1 != npairspin) - error->all(FLERR,"Incorrect number of spin pairs"); + error->all(FLERR,"Incorrect number of spin pair styles"); // set pair/spin and long/spin flags @@ -221,74 +227,74 @@ void FixNVESpin::init() } // set ptrs for fix precession/spin styles - + // loop 1: obtain # of fix precession/spin styles - + int iforce; for (iforce = 0; iforce < modify->nfix; iforce++) { - if (strstr(modify->fix[iforce]->style,"precession/spin")) { + if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) { nprecspin++; } } - + // init length of vector of ptrs to precession/spin styles if (nprecspin > 0) { lockprecessionspin = new FixPrecessionSpin*[nprecspin]; } - + // loop 2: fill vector with ptrs to precession/spin styles int count2 = 0; if (nprecspin > 0) { for (iforce = 0; iforce < modify->nfix; iforce++) { - if (strstr(modify->fix[iforce]->style,"precession/spin")) { + if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) { precession_spin_flag = 1; lockprecessionspin[count2] = (FixPrecessionSpin *) modify->fix[iforce]; count2++; } } } - + if (count2 != nprecspin) - error->all(FLERR,"Incorrect number of fix precession/spin"); + error->all(FLERR,"Incorrect number of precession/spin fixes"); // set ptrs for fix langevin/spin styles - + // loop 1: obtain # of fix langevin/spin styles - + for (iforce = 0; iforce < modify->nfix; iforce++) { - if (strstr(modify->fix[iforce]->style,"langevin/spin")) { + if (utils::strmatch(modify->fix[iforce]->style,"^langevin/spin")) { nlangspin++; } } - - // init length of vector of ptrs to precession/spin styles + + // init length of vector of ptrs to langevin/spin styles if (nlangspin > 0) { - locklangevinspin = new FixLangevinSpin*[nprecspin]; + locklangevinspin = new FixLangevinSpin*[nlangspin]; } - - // loop 2: fill vector with ptrs to precession/spin styles + + // loop 2: fill vector with ptrs to langevin/spin styles count2 = 0; if (nlangspin > 0) { for (iforce = 0; iforce < modify->nfix; iforce++) { - if (strstr(modify->fix[iforce]->style,"langevin/spin")) { + if (utils::strmatch(modify->fix[iforce]->style,"^langevin/spin")) { maglangevin_flag = 1; locklangevinspin[count2] = (FixLangevinSpin *) modify->fix[iforce]; count2++; } } } - + if (count2 != nlangspin) - error->all(FLERR,"Incorrect number of fix precession/spin"); - + error->all(FLERR,"Incorrect number of langevin/spin fixes"); + // ptrs FixSetForceSpin classes for (iforce = 0; iforce < modify->nfix; iforce++) { - if (strstr(modify->fix[iforce]->style,"setforce/spin")) { + if (utils::strmatch(modify->fix[iforce]->style,"^setforce/spin")) { setforce_spin_flag = 1; locksetforcespin = (FixSetForceSpin *) modify->fix[iforce]; } diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index ac5bc57b25..a10b36908b 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -61,27 +61,27 @@ friend class PairSpin; int tdamp_flag, temp_flag; int setforce_spin_flag; - // pointers to fix langevin/spin styles - - int nlangspin; - class FixLangevinSpin **locklangevinspin; - - // pointers to fix setforce/spin styles - - int nsetspin; - class FixSetForceSpin *locksetforcespin; // to be done - - // pointers to fix precession/spin styles - - int nprecspin; - class FixPrecessionSpin **lockprecessionspin; - // pointers to magnetic pair styles int npairs, npairspin; // # of pairs, and # of spin pairs class Pair *pair; class PairSpin **spin_pairs; // vector of spin pairs + // pointers to fix langevin/spin styles + + int nlangspin; + class FixLangevinSpin **locklangevinspin; + + // pointers to fix setforce/spin styles + + int nsetspin; + class FixSetForceSpin *locksetforcespin; // to be done + + // pointers to fix precession/spin styles + + int nprecspin; + class FixPrecessionSpin **lockprecessionspin; + // sectoring variables int nsectors; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 389ab1838d..e2ddccdd89 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -143,7 +143,7 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : double norm2,inorm; if (zeeman_flag) { norm2 = nhx*nhx + nhy*nhy + nhz*nhz; - if (norm2 == 0.0) + if (norm2 == 0.0) error->all(FLERR,"Illegal precession/spin command"); inorm = 1.0/sqrt(norm2); nhx *= inorm; @@ -153,7 +153,7 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : if (stt_flag) { norm2 = nsttx*nsttx + nstty*nstty + nsttz*nsttz; - if (norm2 == 0.0) + if (norm2 == 0.0) error->all(FLERR,"Illegal precession/spin command"); inorm = 1.0/sqrt(norm2); nsttx *= inorm; @@ -163,7 +163,7 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : if (aniso_flag) { norm2 = nax*nax + nay*nay + naz*naz; - if (norm2 == 0.0) + if (norm2 == 0.0) error->all(FLERR,"Illegal precession/spin command"); inorm = 1.0/sqrt(norm2); nax *= inorm; @@ -173,41 +173,41 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : if (cubic_flag) { norm2 = nc1x*nc1x + nc1y*nc1y + nc1z*nc1z; - if (norm2 == 0.0) + if (norm2 == 0.0) error->all(FLERR,"Illegal precession/spin command"); inorm = 1.0/sqrt(norm2); nc1x *= inorm; nc1y *= inorm; nc1z *= inorm; - + norm2 = nc2x*nc2x + nc2y*nc2y + nc2z*nc2z; - if (norm2 == 0.0) + if (norm2 == 0.0) error->all(FLERR,"Illegal precession/spin command"); inorm = 1.0/sqrt(norm2); nc2x *= inorm; nc2y *= inorm; nc2z *= inorm; - + norm2 = nc3x*nc3x + nc3y*nc3y + nc3z*nc3z; - if (norm2 == 0.0) + if (norm2 == 0.0) error->all(FLERR,"Illegal precession/spin command"); inorm = 1.0/sqrt(norm2); nc3x *= inorm; nc3y *= inorm; nc3z *= inorm; } - + if (hexaniso_flag) { norm2 = n6x*n6x + n6y*n6y + n6z*n6z; - if (norm2 == 0.0) + if (norm2 == 0.0) error->all(FLERR,"Illegal precession/spin command"); inorm = 1.0/sqrt(norm2); n6x *= inorm; n6y *= inorm; n6z *= inorm; - + norm2 = m6x*m6x + m6y*m6y + m6z*m6z; - if (norm2 == 0.0) + if (norm2 == 0.0) error->all(FLERR,"Illegal precession/spin command"); inorm = 1.0/sqrt(norm2); m6x *= inorm; @@ -216,9 +216,9 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : l6x = (n6z*m6y-n6y*m6z); l6y = (n6x*m6z-n6z*m6x); l6z = (n6y*m6x-n6x*m6y); - + norm2 = l6x*l6x + l6y*l6y + l6z*l6z; - if (norm2 == 0.0) + if (norm2 == 0.0) error->all(FLERR,"Illegal precession/spin command"); inorm = 1.0/sqrt(norm2); l6x *= inorm; @@ -440,7 +440,7 @@ void FixPrecessionSpin::compute_stt(double spi[3], double fmi[3]) /* ---------------------------------------------------------------------- */ -double FixPrecessionSpin::compute_stt_energy(double spi[3]) +double FixPrecessionSpin::compute_stt_energy(double * /* spi */) { double energy = 0.0; // Non-conservative force return energy; @@ -530,14 +530,13 @@ double FixPrecessionSpin::compute_cubic_energy(double spi[3]) void FixPrecessionSpin::compute_hexaniso(double spi[3], double fmi[3]) { - double s_x,s_y,s_z; + double s_x,s_y; double pf, phi, ssint2; // changing to the axes' frame - + s_x = l6x*spi[0]+l6y*spi[1]+l6z*spi[2]; s_y = m6x*spi[0]+m6y*spi[1]+m6z*spi[2]; - s_z = n6x*spi[0]+n6y*spi[1]+n6z*spi[2]; // hexagonal anisotropy in the axes' frame @@ -571,7 +570,7 @@ double FixPrecessionSpin::compute_hexaniso_energy(double spi[3]) s_z = n6x*spi[0]+n6y*spi[1]+n6z*spi[2]; // hexagonal anisotropy in the axes' frame - + phi = atan2(s_y,s_z); ssint2 = s_x*s_x + s_y*s_y; @@ -589,13 +588,13 @@ void FixPrecessionSpin::set_magneticprecession() hy = H_field*nhy; hz = H_field*nhz; } - + if (stt_flag) { sttx = stt_field*nsttx; stty = stt_field*nstty; sttz = stt_field*nsttz; } - + if (aniso_flag) { Kax = 2.0*Kah*nax; Kay = 2.0*Kah*nay; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index d06a04f8f1..ac0c0eaf0b 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -63,7 +63,7 @@ class FixPrecessionSpin : public Fix { double compute_cubic_energy(double *); // hexagonal aniso calculations - + void compute_hexaniso(double *, double *); double compute_hexaniso_energy(double *); diff --git a/src/SPIN/fix_setforce_spin.h b/src/SPIN/fix_setforce_spin.h index 1c5ce54dd3..4809bb801b 100644 --- a/src/SPIN/fix_setforce_spin.h +++ b/src/SPIN/fix_setforce_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h index f2df81e58c..ee4bfb20b4 100644 --- a/src/SPIN/min_spin.h +++ b/src/SPIN/min_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin_cg.h b/src/SPIN/min_spin_cg.h index 640721b8ef..5d87e05f4e 100644 --- a/src/SPIN/min_spin_cg.h +++ b/src/SPIN/min_spin_cg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin_lbfgs.h b/src/SPIN/min_spin_lbfgs.h index 8b470b5d23..de21c8b3a5 100644 --- a/src/SPIN/min_spin_lbfgs.h +++ b/src/SPIN/min_spin_lbfgs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 88a0ffc402..1761f73323 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -430,9 +430,10 @@ void NEBSpin::readfile(char *file, int flag) while (nread < nlines) { nchunk = MIN(nlines-nread,CHUNK); if (flag == 0) - eofflag = comm->read_lines_from_file_universe(fp,nchunk,MAXLINE,buffer); + eofflag = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer, + universe->me,universe->uworld); else - eofflag = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + eofflag = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world); if (eofflag) error->all(FLERR,"Unexpected end of neb/spin file"); buf = buffer; diff --git a/src/SPIN/neb_spin.h b/src/SPIN/neb_spin.h index 54d85093a5..bdb7e34caf 100644 --- a/src/SPIN/neb_spin.h +++ b/src/SPIN/neb_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index c57feb8390..815ed2d290 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -22,20 +22,21 @@ ------------------------------------------------------------------------- */ #include "pair_spin.h" -#include + #include "atom.h" #include "comm.h" #include "error.h" -#include "fix.h" +#include "fix_nve_spin.h" #include "force.h" #include "math_const.h" #include "memory.h" #include "modify.h" -#include "neighbor.h" #include "neigh_request.h" +#include "neighbor.h" #include "pair.h" #include "update.h" -#include "fix_nve_spin.h" + +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 9db2bd4177..2e115d69f1 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index 01022623ec..0d73a77dd5 100644 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 2a31f9516e..d8e79b8775 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index a00d1cc8b0..858c103cf3 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -473,16 +473,13 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, { int *type = atom->type; int itype,jtype; - double Jex,Kex,ra,sdots; - double rj,rk,r2j,r2k; + double Jex,Kex,sdots; + double r2j,r2k; double energy = 0.0; itype = type[i]; jtype = type[j]; - ra = sqrt(rsq); - rj = ra/J3[itype][jtype]; r2j = rsq/J3[itype][jtype]/J3[itype][jtype]; - rk = ra/K3[itype][jtype]; r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; Jex = 4.0*J1_mech[itype][jtype]*r2j; diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h index 9619416f2e..a4104edce3 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.h +++ b/src/SPIN/pair_spin_exchange_biquadratic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index 4df0078bea..1c3cf00b22 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index a39cf839c9..03712b3ca3 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index b86b3d9f9b..923228f808 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SRD/fix_wall_srd.h b/src/SRD/fix_wall_srd.h index b0f1560771..11ab8cc0bc 100644 --- a/src/SRD/fix_wall_srd.h +++ b/src/SRD/fix_wall_srd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/STUBS/mpi.cpp b/src/STUBS/mpi.cpp index 38fbbac3af..0e87492118 100644 --- a/src/STUBS/mpi.cpp +++ b/src/STUBS/mpi.cpp @@ -1,6 +1,6 @@ -/* ----------------------------------------------------------------------- - LAMMPS 2003 (July 31) - Molecular Dynamics Simulator - Sandia National Laboratories, www.cs.sandia.gov/~sjplimp/lammps.html +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +------------------------------------------------------------------------- */ /* Single-processor "stub" versions of MPI routines */ diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h index 28e897960d..c4d8848f57 100644 --- a/src/STUBS/mpi.h +++ b/src/STUBS/mpi.h @@ -1,4 +1,4 @@ -/* ----------------------------------------------------------------------- +/* -*- c++ -*- ----------------------------------------------------------- LAMMPS 2003 (July 31) - Molecular Dynamics Simulator Sandia National Laboratories, www.cs.sandia.gov/~sjplimp/lammps.html Steve Plimpton, sjplimp@sandia.gov diff --git a/src/USER-ADIOS/dump_atom_adios.h b/src/USER-ADIOS/dump_atom_adios.h index dc6bc519bb..40ef386dc6 100644 --- a/src/USER-ADIOS/dump_atom_adios.h +++ b/src/USER-ADIOS/dump_atom_adios.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/dump_custom_adios.h b/src/USER-ADIOS/dump_custom_adios.h index d5d41eb8c7..6a2a2b84b2 100644 --- a/src/USER-ADIOS/dump_custom_adios.h +++ b/src/USER-ADIOS/dump_custom_adios.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/reader_adios.h b/src/USER-ADIOS/reader_adios.h index e9c59c502f..999375f2f5 100644 --- a/src/USER-ADIOS/reader_adios.h +++ b/src/USER-ADIOS/reader_adios.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ATC/fix_atc.h b/src/USER-ATC/fix_atc.h index 5bf26f6eaa..e810e6bf91 100644 --- a/src/USER-ATC/fix_atc.h +++ b/src/USER-ATC/fix_atc.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 FixStyle(atc,FixATC) @@ -17,7 +30,7 @@ namespace LAMMPS_NS { /** * @class FixATC - * @brief Class for an atom-to-continuum (ATC) Lammps fix. + * @brief Class for an atom-to-continuum (ATC) LAMMPS fix. */ class FixATC : public Fix { diff --git a/src/USER-AWPMD/atom_vec_wavepacket.h b/src/USER-AWPMD/atom_vec_wavepacket.h index 123414eeb7..479bb267e4 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.h +++ b/src/USER-AWPMD/atom_vec_wavepacket.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/fix_nve_awpmd.h b/src/USER-AWPMD/fix_nve_awpmd.h index 832f5821a3..b3edfeb4e6 100644 --- a/src/USER-AWPMD/fix_nve_awpmd.h +++ b/src/USER-AWPMD/fix_nve_awpmd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/pair_awpmd_cut.h b/src/USER-AWPMD/pair_awpmd_cut.h index fb8b9c65dc..46f43c09cf 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.h +++ b/src/USER-AWPMD/pair_awpmd_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BOCS/compute_pressure_bocs.h b/src/USER-BOCS/compute_pressure_bocs.h index 6592d5b35e..eccc43bf48 100644 --- a/src/USER-BOCS/compute_pressure_bocs.h +++ b/src/USER-BOCS/compute_pressure_bocs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BOCS/fix_bocs.h b/src/USER-BOCS/fix_bocs.h index a1a9f58d2b..da5eaac6d6 100644 --- a/src/USER-BOCS/fix_bocs.h +++ b/src/USER-BOCS/fix_bocs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxdna2_fene.h b/src/USER-CGDNA/bond_oxdna2_fene.h index 4bcce337ed..474692de67 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.h +++ b/src/USER-CGDNA/bond_oxdna2_fene.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h index 0c702d719a..012aa35b0c 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.h +++ b/src/USER-CGDNA/bond_oxdna_fene.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxrna2_fene.h b/src/USER-CGDNA/bond_oxrna2_fene.h index 585a253eb5..898202700c 100644 --- a/src/USER-CGDNA/bond_oxrna2_fene.h +++ b/src/USER-CGDNA/bond_oxrna2_fene.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/fix_nve_dot.h b/src/USER-CGDNA/fix_nve_dot.h index 2c2ff3be63..e87d856dda 100644 --- a/src/USER-CGDNA/fix_nve_dot.h +++ b/src/USER-CGDNA/fix_nve_dot.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.h b/src/USER-CGDNA/fix_nve_dotc_langevin.h index 7f011c0ff5..b2fe7d2eb0 100644 --- a/src/USER-CGDNA/fix_nve_dotc_langevin.h +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/mf_oxdna.h b/src/USER-CGDNA/mf_oxdna.h index 3c4e714f6b..05bf5eae8f 100644 --- a/src/USER-CGDNA/mf_oxdna.h +++ b/src/USER-CGDNA/mf_oxdna.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.h b/src/USER-CGDNA/pair_oxdna2_coaxstk.h index e20d1b3fdc..b397a8a60d 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_dh.h b/src/USER-CGDNA/pair_oxdna2_dh.h index da72060927..6b6dbd6e50 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.h +++ b/src/USER-CGDNA/pair_oxdna2_dh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_excv.h b/src/USER-CGDNA/pair_oxdna2_excv.h index d61317009b..1faaca89ff 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.h +++ b/src/USER-CGDNA/pair_oxdna2_excv.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h index 79c8fa24ed..c4095a2c21 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h index 34fd323ec1..c9e51df46e 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.h +++ b/src/USER-CGDNA/pair_oxdna_excv.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h index fe451480a8..0a0d99c998 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.h +++ b/src/USER-CGDNA/pair_oxdna_hbond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h index 29ed168ca3..f4ffe62dfa 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.h +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_xstk.h b/src/USER-CGDNA/pair_oxdna_xstk.h index d2fc7fde89..5811ca3a76 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.h +++ b/src/USER-CGDNA/pair_oxdna_xstk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_dh.h b/src/USER-CGDNA/pair_oxrna2_dh.h index 8ff4010113..a9f0640085 100644 --- a/src/USER-CGDNA/pair_oxrna2_dh.h +++ b/src/USER-CGDNA/pair_oxrna2_dh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_excv.h b/src/USER-CGDNA/pair_oxrna2_excv.h index 2dfb356203..e496db881e 100644 --- a/src/USER-CGDNA/pair_oxrna2_excv.h +++ b/src/USER-CGDNA/pair_oxrna2_excv.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.h b/src/USER-CGDNA/pair_oxrna2_hbond.h index 3386cc23ec..1122949110 100644 --- a/src/USER-CGDNA/pair_oxrna2_hbond.h +++ b/src/USER-CGDNA/pair_oxrna2_hbond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_stk.h b/src/USER-CGDNA/pair_oxrna2_stk.h index 519f7c0707..96ea2752ed 100644 --- a/src/USER-CGDNA/pair_oxrna2_stk.h +++ b/src/USER-CGDNA/pair_oxrna2_stk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.h b/src/USER-CGDNA/pair_oxrna2_xstk.h index 97e878c342..7b07f3fad4 100644 --- a/src/USER-CGDNA/pair_oxrna2_xstk.h +++ b/src/USER-CGDNA/pair_oxrna2_xstk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/angle_sdk.h b/src/USER-CGSDK/angle_sdk.h index 2e94b44470..8ff252f359 100644 --- a/src/USER-CGSDK/angle_sdk.h +++ b/src/USER-CGSDK/angle_sdk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/lj_sdk_common.h b/src/USER-CGSDK/lj_sdk_common.h index 51dcb4c2b7..d09fd9f439 100644 --- a/src/USER-CGSDK/lj_sdk_common.h +++ b/src/USER-CGSDK/lj_sdk_common.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk.h b/src/USER-CGSDK/pair_lj_sdk.h index 11c123a72c..2d825d9a05 100644 --- a/src/USER-CGSDK/pair_lj_sdk.h +++ b/src/USER-CGSDK/pair_lj_sdk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.h b/src/USER-CGSDK/pair_lj_sdk_coul_long.h index 57779cc0b9..d505b4e161 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h index 8438ced66b..dc15b07820 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h index fff61ce218..21f7ca7d98 100644 --- a/src/USER-COLVARS/fix_colvars.h +++ b/src/USER-COLVARS/fix_colvars.h @@ -9,7 +9,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/group_ndx.h b/src/USER-COLVARS/group_ndx.h index 58b210937a..ec578a5b61 100644 --- a/src/USER-COLVARS/group_ndx.h +++ b/src/USER-COLVARS/group_ndx.h @@ -2,7 +2,7 @@ /* ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/ndx_group.cpp b/src/USER-COLVARS/ndx_group.cpp index 452bd681b1..5e2bee22a6 100644 --- a/src/USER-COLVARS/ndx_group.cpp +++ b/src/USER-COLVARS/ndx_group.cpp @@ -22,11 +22,8 @@ #include "comm.h" #include "error.h" #include "group.h" -#include "memory.h" #include "tokenizer.h" -#include - using namespace LAMMPS_NS; #define BUFLEN 4096 #define DELTA 16384 diff --git a/src/USER-COLVARS/ndx_group.h b/src/USER-COLVARS/ndx_group.h index 91b2e471ba..753d09ce82 100644 --- a/src/USER-COLVARS/ndx_group.h +++ b/src/USER-COLVARS/ndx_group.h @@ -2,7 +2,7 @@ /* ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_saed.h b/src/USER-DIFFRACTION/compute_saed.h index 87785c4936..dc4268eee7 100644 --- a/src/USER-DIFFRACTION/compute_saed.h +++ b/src/USER-DIFFRACTION/compute_saed.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_saed_consts.h b/src/USER-DIFFRACTION/compute_saed_consts.h index 0c07ae13ad..63743d0d9a 100644 --- a/src/USER-DIFFRACTION/compute_saed_consts.h +++ b/src/USER-DIFFRACTION/compute_saed_consts.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_xrd.h b/src/USER-DIFFRACTION/compute_xrd.h index 61e1dae1bd..b0beca201c 100644 --- a/src/USER-DIFFRACTION/compute_xrd.h +++ b/src/USER-DIFFRACTION/compute_xrd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_xrd_consts.h b/src/USER-DIFFRACTION/compute_xrd_consts.h index aeaddf7daa..945f0c51b7 100644 --- a/src/USER-DIFFRACTION/compute_xrd_consts.h +++ b/src/USER-DIFFRACTION/compute_xrd_consts.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.h b/src/USER-DIFFRACTION/fix_saed_vtk.h index 1f70bfd164..83c7161275 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.h +++ b/src/USER-DIFFRACTION/fix_saed_vtk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/atom_vec_dpd.h b/src/USER-DPD/atom_vec_dpd.h index 61abc658b8..ea3fb6abf0 100644 --- a/src/USER-DPD/atom_vec_dpd.h +++ b/src/USER-DPD/atom_vec_dpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/compute_dpd.h b/src/USER-DPD/compute_dpd.h index 695048eef3..a77e19bee8 100644 --- a/src/USER-DPD/compute_dpd.h +++ b/src/USER-DPD/compute_dpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/compute_dpd_atom.h b/src/USER-DPD/compute_dpd_atom.h index c77490be76..cbc913d628 100644 --- a/src/USER-DPD/compute_dpd_atom.h +++ b/src/USER-DPD/compute_dpd_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_dpd_energy.h b/src/USER-DPD/fix_dpd_energy.h index 89ba84c08b..c7160596bf 100644 --- a/src/USER-DPD/fix_dpd_energy.h +++ b/src/USER-DPD/fix_dpd_energy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_cv.h b/src/USER-DPD/fix_eos_cv.h index 8ae34dc6a9..1ca7fbad56 100644 --- a/src/USER-DPD/fix_eos_cv.h +++ b/src/USER-DPD/fix_eos_cv.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_table.h b/src/USER-DPD/fix_eos_table.h index 050e62d74b..4913250f90 100644 --- a/src/USER-DPD/fix_eos_table.h +++ b/src/USER-DPD/fix_eos_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_table_rx.h b/src/USER-DPD/fix_eos_table_rx.h index 9de7c5fbc7..07adb1ec41 100644 --- a/src/USER-DPD/fix_eos_table_rx.h +++ b/src/USER-DPD/fix_eos_table_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_rx.h b/src/USER-DPD/fix_rx.h index e2f9f5b88b..6113469274 100644 --- a/src/USER-DPD/fix_rx.h +++ b/src/USER-DPD/fix_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_shardlow.h b/src/USER-DPD/fix_shardlow.h index 67e4b8f32e..8762b67a23 100644 --- a/src/USER-DPD/fix_shardlow.h +++ b/src/USER-DPD/fix_shardlow.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index eb4b2db24c..41d94bf672 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.h b/src/USER-DPD/npair_half_bin_newton_ssa.h index 584d87e3ad..7ed3574c4f 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.h +++ b/src/USER-DPD/npair_half_bin_newton_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h index 1d5cc3f6b2..db6c687bfb 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h index 450a696e46..e351faea80 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h index f6f91fefde..2e0de390f2 100644 --- a/src/USER-DPD/nstencil_ssa.h +++ b/src/USER-DPD/nstencil_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_dpd_fdt.h b/src/USER-DPD/pair_dpd_fdt.h index 84b09b0fa2..768b264a40 100644 --- a/src/USER-DPD/pair_dpd_fdt.h +++ b/src/USER-DPD/pair_dpd_fdt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index e21b48f7bd..5692b5a836 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index 45c046cc07..d306ac62c8 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_multi_lucy.h b/src/USER-DPD/pair_multi_lucy.h index 0a2d2f9885..e1440a12f2 100644 --- a/src/USER-DPD/pair_multi_lucy.h +++ b/src/USER-DPD/pair_multi_lucy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 2bfa5d20e3..005144173e 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index da7889e99a..ac97b8af1e 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/random_external_state.h b/src/USER-DPD/random_external_state.h index e7d11a5926..037a5ee8b0 100644 --- a/src/USER-DPD/random_external_state.h +++ b/src/USER-DPD/random_external_state.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/compute_temp_drude.h b/src/USER-DRUDE/compute_temp_drude.h index 530c84ce3d..b1ef758e23 100644 --- a/src/USER-DRUDE/compute_temp_drude.h +++ b/src/USER-DRUDE/compute_temp_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_drude.h b/src/USER-DRUDE/fix_drude.h index 6775dcee6f..332ca837a9 100644 --- a/src/USER-DRUDE/fix_drude.h +++ b/src/USER-DRUDE/fix_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_drude_transform.h b/src/USER-DRUDE/fix_drude_transform.h index b74a500c95..1b8e5fa46a 100644 --- a/src/USER-DRUDE/fix_drude_transform.h +++ b/src/USER-DRUDE/fix_drude_transform.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_langevin_drude.h b/src/USER-DRUDE/fix_langevin_drude.h index 9437883ba3..08e0ecd1a6 100644 --- a/src/USER-DRUDE/fix_langevin_drude.h +++ b/src/USER-DRUDE/fix_langevin_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_tgnh_drude.cpp b/src/USER-DRUDE/fix_tgnh_drude.cpp index d8bf1d76f9..3cde93f1b5 100644 --- a/src/USER-DRUDE/fix_tgnh_drude.cpp +++ b/src/USER-DRUDE/fix_tgnh_drude.cpp @@ -24,7 +24,6 @@ #include "error.h" #include "fix_deform.h" #include "force.h" -#include "group.h" #include "irregular.h" #include "kspace.h" #include "memory.h" diff --git a/src/USER-DRUDE/fix_tgnh_drude.h b/src/USER-DRUDE/fix_tgnh_drude.h index 4d29bb90e7..2063f0a97e 100644 --- a/src/USER-DRUDE/fix_tgnh_drude.h +++ b/src/USER-DRUDE/fix_tgnh_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_tgnpt_drude.h b/src/USER-DRUDE/fix_tgnpt_drude.h index afb55ae0d7..f1cbb68f5a 100644 --- a/src/USER-DRUDE/fix_tgnpt_drude.h +++ b/src/USER-DRUDE/fix_tgnpt_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_tgnvt_drude.cpp b/src/USER-DRUDE/fix_tgnvt_drude.cpp index 2339a6f9a7..ab566058d4 100644 --- a/src/USER-DRUDE/fix_tgnvt_drude.cpp +++ b/src/USER-DRUDE/fix_tgnvt_drude.cpp @@ -17,8 +17,6 @@ #include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-DRUDE/fix_tgnvt_drude.h b/src/USER-DRUDE/fix_tgnvt_drude.h index 64f2e52e9c..eb73e8c918 100644 --- a/src/USER-DRUDE/fix_tgnvt_drude.h +++ b/src/USER-DRUDE/fix_tgnvt_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_coul_tt.h b/src/USER-DRUDE/pair_coul_tt.h index f1c250f8b4..23ef827968 100644 --- a/src/USER-DRUDE/pair_coul_tt.h +++ b/src/USER-DRUDE/pair_coul_tt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.h b/src/USER-DRUDE/pair_lj_cut_thole_long.h index 8dbfe0240c..cd01db6f72 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.h +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_thole.h b/src/USER-DRUDE/pair_thole.h index 88c00b6d20..ff93797f5e 100644 --- a/src/USER-DRUDE/pair_thole.h +++ b/src/USER-DRUDE/pair_thole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/atom_vec_electron.h b/src/USER-EFF/atom_vec_electron.h index 9175ca52f7..3cdd218f55 100644 --- a/src/USER-EFF/atom_vec_electron.h +++ b/src/USER-EFF/atom_vec_electron.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_ke_atom_eff.h b/src/USER-EFF/compute_ke_atom_eff.h index e5ef5e58d0..c1ea0ac8ce 100644 --- a/src/USER-EFF/compute_ke_atom_eff.h +++ b/src/USER-EFF/compute_ke_atom_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_ke_eff.h b/src/USER-EFF/compute_ke_eff.h index c4752066bd..854c60f110 100644 --- a/src/USER-EFF/compute_ke_eff.h +++ b/src/USER-EFF/compute_ke_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_deform_eff.h b/src/USER-EFF/compute_temp_deform_eff.h index ef531d024b..880c436916 100644 --- a/src/USER-EFF/compute_temp_deform_eff.h +++ b/src/USER-EFF/compute_temp_deform_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_eff.h b/src/USER-EFF/compute_temp_eff.h index cb5af36ec1..d66b65e3a2 100644 --- a/src/USER-EFF/compute_temp_eff.h +++ b/src/USER-EFF/compute_temp_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index ca13aac06b..50ebf8abbe 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -27,8 +27,6 @@ #include "region.h" #include "update.h" -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/USER-EFF/compute_temp_region_eff.h b/src/USER-EFF/compute_temp_region_eff.h index 682a415a42..064e0ae6de 100644 --- a/src/USER-EFF/compute_temp_region_eff.h +++ b/src/USER-EFF/compute_temp_region_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_langevin_eff.h b/src/USER-EFF/fix_langevin_eff.h index 1ef9731395..3ba75b4fe0 100644 --- a/src/USER-EFF/fix_langevin_eff.h +++ b/src/USER-EFF/fix_langevin_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nh_eff.h b/src/USER-EFF/fix_nh_eff.h index 408286396e..b98a4fa481 100644 --- a/src/USER-EFF/fix_nh_eff.h +++ b/src/USER-EFF/fix_nh_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nph_eff.h b/src/USER-EFF/fix_nph_eff.h index 8178b121c3..04c28b0f66 100644 --- a/src/USER-EFF/fix_nph_eff.h +++ b/src/USER-EFF/fix_nph_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_npt_eff.h b/src/USER-EFF/fix_npt_eff.h index 5dfb09ae92..e726a84668 100644 --- a/src/USER-EFF/fix_npt_eff.h +++ b/src/USER-EFF/fix_npt_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp index bfdd85df49..436f6f56da 100644 --- a/src/USER-EFF/fix_nve_eff.cpp +++ b/src/USER-EFF/fix_nve_eff.cpp @@ -15,15 +15,14 @@ Contributing author: Andres Jaramillo-Botero (Caltech) ------------------------------------------------------------------------- */ -#include - #include "fix_nve_eff.h" + #include "atom.h" -#include "force.h" -#include "update.h" -#include "respa.h" -#include "error.h" #include "domain.h" +#include "error.h" +#include "force.h" +#include "respa.h" +#include "update.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-EFF/fix_nve_eff.h b/src/USER-EFF/fix_nve_eff.h index b33546ce46..b8a31fb5e4 100644 --- a/src/USER-EFF/fix_nve_eff.h +++ b/src/USER-EFF/fix_nve_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nvt_eff.cpp b/src/USER-EFF/fix_nvt_eff.cpp index f5358b5db1..1748530fba 100644 --- a/src/USER-EFF/fix_nvt_eff.cpp +++ b/src/USER-EFF/fix_nvt_eff.cpp @@ -17,8 +17,6 @@ #include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-EFF/fix_nvt_eff.h b/src/USER-EFF/fix_nvt_eff.h index cff474f5ed..a333de126e 100644 --- a/src/USER-EFF/fix_nvt_eff.h +++ b/src/USER-EFF/fix_nvt_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nvt_sllod_eff.h b/src/USER-EFF/fix_nvt_sllod_eff.h index ef52541237..e1b6384c2d 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.h +++ b/src/USER-EFF/fix_nvt_sllod_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_temp_rescale_eff.h b/src/USER-EFF/fix_temp_rescale_eff.h index f670a98808..c57230359b 100644 --- a/src/USER-EFF/fix_temp_rescale_eff.h +++ b/src/USER-EFF/fix_temp_rescale_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/pair_eff_cut.h b/src/USER-EFF/pair_eff_cut.h index bd04344373..0b3e4b3c13 100644 --- a/src/USER-EFF/pair_eff_cut.h +++ b/src/USER-EFF/pair_eff_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/pair_eff_inline.h b/src/USER-EFF/pair_eff_inline.h index f30a122265..4971b3d6ce 100644 --- a/src/USER-EFF/pair_eff_inline.h +++ b/src/USER-EFF/pair_eff_inline.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h index 4a154b4685..947634f5a7 100644 --- a/src/USER-FEP/compute_fep.h +++ b/src/USER-FEP/compute_fep.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/fix_adapt_fep.h b/src/USER-FEP/fix_adapt_fep.h index cee19752e4..4846c6b7b9 100644 --- a/src/USER-FEP/fix_adapt_fep.h +++ b/src/USER-FEP/fix_adapt_fep.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_coul_cut_soft.h b/src/USER-FEP/pair_coul_cut_soft.h index 2e9e1ac8d2..8aa6e2232e 100644 --- a/src/USER-FEP/pair_coul_cut_soft.h +++ b/src/USER-FEP/pair_coul_cut_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_coul_long_soft.h b/src/USER-FEP/pair_coul_long_soft.h index 013a94a2f4..7acbaaaffc 100644 --- a/src/USER-FEP/pair_coul_long_soft.h +++ b/src/USER-FEP/pair_coul_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h index 252c9f66f5..1061010bb9 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h index d4d8c264b5..f35dd00a26 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.h b/src/USER-FEP/pair_lj_class2_coul_long_soft.h index c334ef19df..2a38c1db7b 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_soft.h b/src/USER-FEP/pair_lj_class2_soft.h index ef031a1911..f107ae1fbc 100644 --- a/src/USER-FEP/pair_lj_class2_soft.h +++ b/src/USER-FEP/pair_lj_class2_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, 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 diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h index fa9e0ab71f..1a3f213c04 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.h b/src/USER-FEP/pair_lj_cut_coul_long_soft.h index d49d1c8641..0abd33b3e5 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_soft.h b/src/USER-FEP/pair_lj_cut_soft.h index 46202d78a8..8795b4fb16 100644 --- a/src/USER-FEP/pair_lj_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h index 74a8ee742e..c95d7e162d 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_morse_soft.h b/src/USER-FEP/pair_morse_soft.h index 3a8d5a777f..14cc51a90f 100644 --- a/src/USER-FEP/pair_morse_soft.h +++ b/src/USER-FEP/pair_morse_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_tip4p_long_soft.h b/src/USER-FEP/pair_tip4p_long_soft.h index ffd79d5f29..406a47a2ea 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.h +++ b/src/USER-FEP/pair_tip4p_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-H5MD/dump_h5md.h b/src/USER-H5MD/dump_h5md.h index 496c30441e..967bfed7fa 100644 --- a/src/USER-H5MD/dump_h5md.h +++ b/src/USER-H5MD/dump_h5md.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/angle_charmm_intel.h b/src/USER-INTEL/angle_charmm_intel.h index 798e3d1523..7ee04ba8d9 100644 --- a/src/USER-INTEL/angle_charmm_intel.h +++ b/src/USER-INTEL/angle_charmm_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/angle_harmonic_intel.h b/src/USER-INTEL/angle_harmonic_intel.h index 7df4a98877..5efd663cea 100644 --- a/src/USER-INTEL/angle_harmonic_intel.h +++ b/src/USER-INTEL/angle_harmonic_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/bond_fene_intel.h b/src/USER-INTEL/bond_fene_intel.h index 92ec4097c0..13bcc35e97 100644 --- a/src/USER-INTEL/bond_fene_intel.h +++ b/src/USER-INTEL/bond_fene_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/bond_harmonic_intel.h b/src/USER-INTEL/bond_harmonic_intel.h index 449df3b7a8..234d75bda4 100644 --- a/src/USER-INTEL/bond_harmonic_intel.h +++ b/src/USER-INTEL/bond_harmonic_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_charmm_intel.h b/src/USER-INTEL/dihedral_charmm_intel.h index bb830b7292..1cca32468b 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.h +++ b/src/USER-INTEL/dihedral_charmm_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_fourier_intel.h b/src/USER-INTEL/dihedral_fourier_intel.h index f91d89f6bc..ce446eec0d 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.h +++ b/src/USER-INTEL/dihedral_fourier_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_harmonic_intel.h b/src/USER-INTEL/dihedral_harmonic_intel.h index cdbae365fd..75570f2444 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.h +++ b/src/USER-INTEL/dihedral_harmonic_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_opls_intel.h b/src/USER-INTEL/dihedral_opls_intel.h index 77fd8c4b95..b34777748d 100644 --- a/src/USER-INTEL/dihedral_opls_intel.h +++ b/src/USER-INTEL/dihedral_opls_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h index df3aecbc81..46ebd95b6a 100644 --- a/src/USER-INTEL/fix_intel.h +++ b/src/USER-INTEL/fix_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nh_intel.h b/src/USER-INTEL/fix_nh_intel.h index cc6ba8c481..a2a53bb616 100644 --- a/src/USER-INTEL/fix_nh_intel.h +++ b/src/USER-INTEL/fix_nh_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_npt_intel.h b/src/USER-INTEL/fix_npt_intel.h index bb0cbaf9e3..f383035050 100644 --- a/src/USER-INTEL/fix_npt_intel.h +++ b/src/USER-INTEL/fix_npt_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nve_asphere_intel.h b/src/USER-INTEL/fix_nve_asphere_intel.h index 0c9ce2cddd..91e4240369 100644 --- a/src/USER-INTEL/fix_nve_asphere_intel.h +++ b/src/USER-INTEL/fix_nve_asphere_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nve_intel.h b/src/USER-INTEL/fix_nve_intel.h index 182a12eb9f..1725f4266c 100644 --- a/src/USER-INTEL/fix_nve_intel.h +++ b/src/USER-INTEL/fix_nve_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nvt_intel.h b/src/USER-INTEL/fix_nvt_intel.h index 7e940191ca..839e561b0f 100644 --- a/src/USER-INTEL/fix_nvt_intel.h +++ b/src/USER-INTEL/fix_nvt_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.h b/src/USER-INTEL/fix_nvt_sllod_intel.h index 81552aa34a..f6cd9638f2 100644 --- a/src/USER-INTEL/fix_nvt_sllod_intel.h +++ b/src/USER-INTEL/fix_nvt_sllod_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/improper_cvff_intel.h b/src/USER-INTEL/improper_cvff_intel.h index 94aa29c55f..cc752e1501 100644 --- a/src/USER-INTEL/improper_cvff_intel.h +++ b/src/USER-INTEL/improper_cvff_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/improper_harmonic_intel.h b/src/USER-INTEL/improper_harmonic_intel.h index ce1da11a33..ccd1543c17 100644 --- a/src/USER-INTEL/improper_harmonic_intel.h +++ b/src/USER-INTEL/improper_harmonic_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/intel_buffers.h b/src/USER-INTEL/intel_buffers.h index 86fc921c9e..eafe3ad845 100644 --- a/src/USER-INTEL/intel_buffers.h +++ b/src/USER-INTEL/intel_buffers.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/intel_intrinsics.h b/src/USER-INTEL/intel_intrinsics.h index d1f019feea..34ba902a67 100644 --- a/src/USER-INTEL/intel_intrinsics.h +++ b/src/USER-INTEL/intel_intrinsics.h @@ -1,6 +1,6 @@ /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h index 3c285871cf..2e7101b42d 100644 --- a/src/USER-INTEL/intel_preprocess.h +++ b/src/USER-INTEL/intel_preprocess.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/intel_simd.h b/src/USER-INTEL/intel_simd.h index 9022f439c4..01fa1c0a45 100644 --- a/src/USER-INTEL/intel_simd.h +++ b/src/USER-INTEL/intel_simd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/math_extra_intel.h b/src/USER-INTEL/math_extra_intel.h index 547fadb6e9..679ca635e1 100644 --- a/src/USER-INTEL/math_extra_intel.h +++ b/src/USER-INTEL/math_extra_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/nbin_intel.h b/src/USER-INTEL/nbin_intel.h index a7a28010ba..2aa4013dd9 100644 --- a/src/USER-INTEL/nbin_intel.h +++ b/src/USER-INTEL/nbin_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.h b/src/USER-INTEL/npair_full_bin_ghost_intel.h index 94e6fc3928..a352f89f75 100644 --- a/src/USER-INTEL/npair_full_bin_ghost_intel.h +++ b/src/USER-INTEL/npair_full_bin_ghost_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_full_bin_intel.h b/src/USER-INTEL/npair_full_bin_intel.h index 0f8a27b3b4..e5d8e0751e 100644 --- a/src/USER-INTEL/npair_full_bin_intel.h +++ b/src/USER-INTEL/npair_full_bin_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.h b/src/USER-INTEL/npair_half_bin_newton_intel.h index 54a8e24135..17a1785a94 100644 --- a/src/USER-INTEL/npair_half_bin_newton_intel.h +++ b/src/USER-INTEL/npair_half_bin_newton_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h index 7a7f4c8030..3e2ae2f25d 100644 --- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h +++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_halffull_newtoff_intel.h b/src/USER-INTEL/npair_halffull_newtoff_intel.h index c4c41a85a1..b606343cb5 100644 --- a/src/USER-INTEL/npair_halffull_newtoff_intel.h +++ b/src/USER-INTEL/npair_halffull_newtoff_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_halffull_newton_intel.h b/src/USER-INTEL/npair_halffull_newton_intel.h index b3069d8074..5f727ac692 100644 --- a/src/USER-INTEL/npair_halffull_newton_intel.h +++ b/src/USER-INTEL/npair_halffull_newton_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_intel.h b/src/USER-INTEL/npair_intel.h index e040a1d8f3..191c5385f5 100644 --- a/src/USER-INTEL/npair_intel.h +++ b/src/USER-INTEL/npair_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_skip_intel.h b/src/USER-INTEL/npair_skip_intel.h index 6bb3dfa5d0..0e9494f941 100644 --- a/src/USER-INTEL/npair_skip_intel.h +++ b/src/USER-INTEL/npair_skip_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h index 675fda8fe3..de90177939 100644 --- a/src/USER-INTEL/pair_airebo_intel.h +++ b/src/USER-INTEL/pair_airebo_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_airebo_morse_intel.h b/src/USER-INTEL/pair_airebo_morse_intel.h index 5210ea80ee..4a97fce38b 100644 --- a/src/USER-INTEL/pair_airebo_morse_intel.h +++ b/src/USER-INTEL/pair_airebo_morse_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.h b/src/USER-INTEL/pair_buck_coul_cut_intel.h index 4bc19ac157..020f8afff7 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.h +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.h b/src/USER-INTEL/pair_buck_coul_long_intel.h index 95492cd4e6..f05ebadeef 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.h +++ b/src/USER-INTEL/pair_buck_coul_long_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_intel.h b/src/USER-INTEL/pair_buck_intel.h index 0e473c7c3f..89702dd754 100644 --- a/src/USER-INTEL/pair_buck_intel.h +++ b/src/USER-INTEL/pair_buck_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_dpd_intel.h b/src/USER-INTEL/pair_dpd_intel.h index 409e123f29..94ef795ba5 100644 --- a/src/USER-INTEL/pair_dpd_intel.h +++ b/src/USER-INTEL/pair_dpd_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_alloy_intel.h b/src/USER-INTEL/pair_eam_alloy_intel.h index 4967c3709d..82ba0c9f89 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.h +++ b/src/USER-INTEL/pair_eam_alloy_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_fs_intel.h b/src/USER-INTEL/pair_eam_fs_intel.h index da2ab9d2d7..3614c5640e 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.h +++ b/src/USER-INTEL/pair_eam_fs_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_intel.h b/src/USER-INTEL/pair_eam_intel.h index b9ad11597a..a24b5e15dc 100644 --- a/src/USER-INTEL/pair_eam_intel.h +++ b/src/USER-INTEL/pair_eam_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_gayberne_intel.h b/src/USER-INTEL/pair_gayberne_intel.h index ecdd93d353..0374da4cb3 100644 --- a/src/USER-INTEL/pair_gayberne_intel.h +++ b/src/USER-INTEL/pair_gayberne_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h index 006dbaade2..5bb6912363 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h index f5b46eaf76..fe743a9841 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h index 6172313639..5c3a4f38e2 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_cut_intel.h b/src/USER-INTEL/pair_lj_cut_intel.h index b88d213211..710e4e39a0 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.h +++ b/src/USER-INTEL/pair_lj_cut_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_long_coul_long_intel.h b/src/USER-INTEL/pair_lj_long_coul_long_intel.h index b7d3504ecd..19adeda55e 100644 --- a/src/USER-INTEL/pair_lj_long_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.h @@ -1,6 +1,6 @@ /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_rebo_intel.h b/src/USER-INTEL/pair_rebo_intel.h index e76279a248..d4beebbaa7 100644 --- a/src/USER-INTEL/pair_rebo_intel.h +++ b/src/USER-INTEL/pair_rebo_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_sw_intel.h b/src/USER-INTEL/pair_sw_intel.h index f345b3d4ff..e8dfb00343 100644 --- a/src/USER-INTEL/pair_sw_intel.h +++ b/src/USER-INTEL/pair_sw_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_tersoff_intel.h b/src/USER-INTEL/pair_tersoff_intel.h index 195efa74de..48e1376110 100644 --- a/src/USER-INTEL/pair_tersoff_intel.h +++ b/src/USER-INTEL/pair_tersoff_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pppm_disp_intel.h b/src/USER-INTEL/pppm_disp_intel.h index 89f580aa08..0191bbcb81 100644 --- a/src/USER-INTEL/pppm_disp_intel.h +++ b/src/USER-INTEL/pppm_disp_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pppm_intel.h b/src/USER-INTEL/pppm_intel.h index 0084301133..8dce1532ae 100644 --- a/src/USER-INTEL/pppm_intel.h +++ b/src/USER-INTEL/pppm_intel.h @@ -1,6 +1,6 @@ /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h index 6c44ba7e57..02b24cae3f 100644 --- a/src/USER-INTEL/verlet_lrt_intel.h +++ b/src/USER-INTEL/verlet_lrt_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_momentum.h b/src/USER-LB/fix_lb_momentum.h index 51c9f6f4a4..3f4fee5009 100644 --- a/src/USER-LB/fix_lb_momentum.h +++ b/src/USER-LB/fix_lb_momentum.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_pc.h b/src/USER-LB/fix_lb_pc.h index 7d0be65e60..e088fab38f 100644 --- a/src/USER-LB/fix_lb_pc.h +++ b/src/USER-LB/fix_lb_pc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.h b/src/USER-LB/fix_lb_rigid_pc_sphere.h index be7e9ee253..946889e1db 100644 --- a/src/USER-LB/fix_lb_rigid_pc_sphere.h +++ b/src/USER-LB/fix_lb_rigid_pc_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_viscous.h b/src/USER-LB/fix_lb_viscous.h index 51cecc293b..2f4206fc31 100644 --- a/src/USER-LB/fix_lb_viscous.h +++ b/src/USER-LB/fix_lb_viscous.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_manifoldforce.h b/src/USER-MANIFOLD/fix_manifoldforce.h index 64a5011780..57dd2643d0 100644 --- a/src/USER-MANIFOLD/fix_manifoldforce.h +++ b/src/USER-MANIFOLD/fix_manifoldforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp index 1e86fff77d..e8c06b0501 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp @@ -1,5 +1,5 @@ /* ---------------------------------------------------------------------- - Lammps - Large-scale Atomic/Molecular Massively Parallel Simulator + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h index 9ec2b3c78c..30886434ec 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- - Lammps - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp index 844f99b725..155d2b0842 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp @@ -1,5 +1,5 @@ /* ---------------------------------------------------------------------- - Lammps - Large-scale Atomic/Molecular Massively Parallel Simulator + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h index 69e4eb13e1..5ffc6af0c0 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- - Lammps - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold.h b/src/USER-MANIFOLD/manifold.h index be9f2c9f65..c91647583f 100644 --- a/src/USER-MANIFOLD/manifold.h +++ b/src/USER-MANIFOLD/manifold.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_cylinder.cpp b/src/USER-MANIFOLD/manifold_cylinder.cpp index 28062d7a27..317934a34e 100644 --- a/src/USER-MANIFOLD/manifold_cylinder.cpp +++ b/src/USER-MANIFOLD/manifold_cylinder.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_cylinder.h" using namespace LAMMPS_NS; diff --git a/src/USER-MANIFOLD/manifold_cylinder.h b/src/USER-MANIFOLD/manifold_cylinder.h index 78a1725e5e..10715b2683 100644 --- a/src/USER-MANIFOLD/manifold_cylinder.h +++ b/src/USER-MANIFOLD/manifold_cylinder.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_CYLINDER_H #define LMP_MANIFOLD_CYLINDER_H diff --git a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp index 6fe8e3453c..9289fc93a5 100644 --- a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp +++ b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_cylinder_dent.h" #include "math_const.h" diff --git a/src/USER-MANIFOLD/manifold_cylinder_dent.h b/src/USER-MANIFOLD/manifold_cylinder_dent.h index 04c23d959d..770fa23aef 100644 --- a/src/USER-MANIFOLD/manifold_cylinder_dent.h +++ b/src/USER-MANIFOLD/manifold_cylinder_dent.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_CYLINDER_DENT_H #define LMP_MANIFOLD_CYLINDER_DENT_H diff --git a/src/USER-MANIFOLD/manifold_dumbbell.cpp b/src/USER-MANIFOLD/manifold_dumbbell.cpp index c40a5fff9f..af5fdc9edb 100644 --- a/src/USER-MANIFOLD/manifold_dumbbell.cpp +++ b/src/USER-MANIFOLD/manifold_dumbbell.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_dumbbell.h" #include diff --git a/src/USER-MANIFOLD/manifold_dumbbell.h b/src/USER-MANIFOLD/manifold_dumbbell.h index cb2a1f0d0e..ef6aec6271 100644 --- a/src/USER-MANIFOLD/manifold_dumbbell.h +++ b/src/USER-MANIFOLD/manifold_dumbbell.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_DUMBBELL_H #define LMP_MANIFOLD_DUMBBELL_H diff --git a/src/USER-MANIFOLD/manifold_ellipsoid.cpp b/src/USER-MANIFOLD/manifold_ellipsoid.cpp index d5e7bb146e..ea62b335ef 100644 --- a/src/USER-MANIFOLD/manifold_ellipsoid.cpp +++ b/src/USER-MANIFOLD/manifold_ellipsoid.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_ellipsoid.h" using namespace LAMMPS_NS; diff --git a/src/USER-MANIFOLD/manifold_ellipsoid.h b/src/USER-MANIFOLD/manifold_ellipsoid.h index 373bdc8e91..f728a95ff4 100644 --- a/src/USER-MANIFOLD/manifold_ellipsoid.h +++ b/src/USER-MANIFOLD/manifold_ellipsoid.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_ELLIPSOID_H #define LMP_MANIFOLD_ELLIPSOID_H diff --git a/src/USER-MANIFOLD/manifold_factory.cpp b/src/USER-MANIFOLD/manifold_factory.cpp index 9cc2c3d24d..43e0029b29 100644 --- a/src/USER-MANIFOLD/manifold_factory.cpp +++ b/src/USER-MANIFOLD/manifold_factory.cpp @@ -1,5 +1,5 @@ /* ---------------------------------------------------------------------- - Lammps - Large-scale Atomic/Molecular Massively Parallel Simulator + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov diff --git a/src/USER-MANIFOLD/manifold_factory.h b/src/USER-MANIFOLD/manifold_factory.h index c6533855ad..61d143feb6 100644 --- a/src/USER-MANIFOLD/manifold_factory.h +++ b/src/USER-MANIFOLD/manifold_factory.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- - Lammps - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp index 79d0185d1b..4893e86da2 100644 --- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp +++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_gaussian_bump.h" #include "comm.h" diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.h b/src/USER-MANIFOLD/manifold_gaussian_bump.h index d65979416b..30926f9815 100644 --- a/src/USER-MANIFOLD/manifold_gaussian_bump.h +++ b/src/USER-MANIFOLD/manifold_gaussian_bump.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_plane.cpp b/src/USER-MANIFOLD/manifold_plane.cpp index 6c3f17393a..b533c27197 100644 --- a/src/USER-MANIFOLD/manifold_plane.cpp +++ b/src/USER-MANIFOLD/manifold_plane.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_plane.h" using namespace LAMMPS_NS; diff --git a/src/USER-MANIFOLD/manifold_plane.h b/src/USER-MANIFOLD/manifold_plane.h index 2fa7d6829e..9a45b58c94 100644 --- a/src/USER-MANIFOLD/manifold_plane.h +++ b/src/USER-MANIFOLD/manifold_plane.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_PLANE_H #define LMP_MANIFOLD_PLANE_H diff --git a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp index 983702b6f3..f5e57d5f6f 100644 --- a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp +++ b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_plane_wiggle.h" #include diff --git a/src/USER-MANIFOLD/manifold_plane_wiggle.h b/src/USER-MANIFOLD/manifold_plane_wiggle.h index c1408d8900..06b55419ae 100644 --- a/src/USER-MANIFOLD/manifold_plane_wiggle.h +++ b/src/USER-MANIFOLD/manifold_plane_wiggle.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_PLANE_WIGGLE_H #define LMP_MANIFOLD_PLANE_WIGGLE_H diff --git a/src/USER-MANIFOLD/manifold_sphere.h b/src/USER-MANIFOLD/manifold_sphere.h index a0f7f48c5f..e0a80ab88b 100644 --- a/src/USER-MANIFOLD/manifold_sphere.h +++ b/src/USER-MANIFOLD/manifold_sphere.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_SPHERE_H #define LMP_MANIFOLD_SPHERE_H diff --git a/src/USER-MANIFOLD/manifold_spine.cpp b/src/USER-MANIFOLD/manifold_spine.cpp index 9641f53885..96e0418188 100644 --- a/src/USER-MANIFOLD/manifold_spine.cpp +++ b/src/USER-MANIFOLD/manifold_spine.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_spine.h" #include diff --git a/src/USER-MANIFOLD/manifold_spine.h b/src/USER-MANIFOLD/manifold_spine.h index 09b61b8300..1b54ceaa17 100644 --- a/src/USER-MANIFOLD/manifold_spine.h +++ b/src/USER-MANIFOLD/manifold_spine.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_SPINE_H #define LMP_MANIFOLD_SPINE_H diff --git a/src/USER-MANIFOLD/manifold_supersphere.h b/src/USER-MANIFOLD/manifold_supersphere.h index 031ec71932..7b9ad2e12c 100644 --- a/src/USER-MANIFOLD/manifold_supersphere.h +++ b/src/USER-MANIFOLD/manifold_supersphere.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_SUPERSPHERE_H #define LMP_MANIFOLD_SUPERSPHERE_H diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp index b7eab17fe1..c8c9fe2721 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid.cpp +++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_thylakoid.h" #include #include "manifold_thylakoid_shared.h" diff --git a/src/USER-MANIFOLD/manifold_thylakoid.h b/src/USER-MANIFOLD/manifold_thylakoid.h index 8044d13813..cdd69d05cc 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid.h +++ b/src/USER-MANIFOLD/manifold_thylakoid.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_THYLAKOID_H #define LMP_MANIFOLD_THYLAKOID_H diff --git a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp index 29e0ee82e9..fc49e3715e 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp +++ b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 "manifold_thylakoid_shared.h" #include diff --git a/src/USER-MANIFOLD/manifold_thylakoid_shared.h b/src/USER-MANIFOLD/manifold_thylakoid_shared.h index 1af32cc206..a83603785b 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid_shared.h +++ b/src/USER-MANIFOLD/manifold_thylakoid_shared.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 MANIFOLD_THYLAKOID_SHARED_H #define MANIFOLD_THYLAKOID_SHARED_H diff --git a/src/USER-MANIFOLD/manifold_torus.cpp b/src/USER-MANIFOLD/manifold_torus.cpp index 4806af5213..1e25a3ffe2 100644 --- a/src/USER-MANIFOLD/manifold_torus.cpp +++ b/src/USER-MANIFOLD/manifold_torus.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 #include "manifold_torus.h" #include "error.h" diff --git a/src/USER-MANIFOLD/manifold_torus.h b/src/USER-MANIFOLD/manifold_torus.h index d7fbc7958b..15dd06c6bf 100644 --- a/src/USER-MANIFOLD/manifold_torus.h +++ b/src/USER-MANIFOLD/manifold_torus.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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_MANIFOLD_TORUS_H #define LMP_MANIFOLD_TORUS_H diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h index e44e044d6e..f9440d9cbf 100644 --- a/src/USER-MEAMC/meam.h +++ b/src/USER-MEAMC/meam.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index f8a7713d77..7bbfcdd33a 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -17,20 +17,21 @@ #include "pair_meamc.h" -#include - -#include "meam.h" #include "atom.h" -#include "force.h" #include "comm.h" -#include "neighbor.h" +#include "error.h" +#include "force.h" +#include "meam.h" +#include "memory.h" #include "neigh_list.h" #include "neigh_request.h" -#include "memory.h" -#include "error.h" +#include "neighbor.h" #include "potential_file_reader.h" #include "tokenizer.h" +#include +#include + using namespace LAMMPS_NS; #define MAXLINE 1024 diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h index 24625c4076..7672612c19 100644 --- a/src/USER-MEAMC/pair_meamc.h +++ b/src/USER-MEAMC/pair_meamc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -22,8 +22,8 @@ PairStyle(meam,PairMEAMC) #define LMP_PAIR_MEAMC_H #include "pair.h" + #include -#include namespace LAMMPS_NS { diff --git a/src/USER-MESODPD/atom_vec_edpd.cpp b/src/USER-MESODPD/atom_vec_edpd.cpp index ddeabd54db..4880b1303c 100644 --- a/src/USER-MESODPD/atom_vec_edpd.cpp +++ b/src/USER-MESODPD/atom_vec_edpd.cpp @@ -15,7 +15,6 @@ #include "atom.h" #include "error.h" -#include "modify.h" #include "update.h" #include diff --git a/src/USER-MESODPD/atom_vec_edpd.h b/src/USER-MESODPD/atom_vec_edpd.h index a69c44a035..f44e16bc7b 100644 --- a/src/USER-MESODPD/atom_vec_edpd.h +++ b/src/USER-MESODPD/atom_vec_edpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_mdpd.h b/src/USER-MESODPD/atom_vec_mdpd.h index 55f5e9bb2d..cac8437fa8 100644 --- a/src/USER-MESODPD/atom_vec_mdpd.h +++ b/src/USER-MESODPD/atom_vec_mdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_tdpd.h b/src/USER-MESODPD/atom_vec_tdpd.h index 971696cc5c..678e7ac62e 100644 --- a/src/USER-MESODPD/atom_vec_tdpd.h +++ b/src/USER-MESODPD/atom_vec_tdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/compute_edpd_temp_atom.h b/src/USER-MESODPD/compute_edpd_temp_atom.h index 4c61b664cc..e0899d4759 100644 --- a/src/USER-MESODPD/compute_edpd_temp_atom.h +++ b/src/USER-MESODPD/compute_edpd_temp_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/compute_tdpd_cc_atom.h b/src/USER-MESODPD/compute_tdpd_cc_atom.h index 324cb779a4..fe6278a16f 100644 --- a/src/USER-MESODPD/compute_tdpd_cc_atom.h +++ b/src/USER-MESODPD/compute_tdpd_cc_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_edpd_source.h b/src/USER-MESODPD/fix_edpd_source.h index 1ea8610ce9..048fd55517 100644 --- a/src/USER-MESODPD/fix_edpd_source.h +++ b/src/USER-MESODPD/fix_edpd_source.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_dpd.h b/src/USER-MESODPD/fix_mvv_dpd.h index 86cc79485f..ffaba67f92 100644 --- a/src/USER-MESODPD/fix_mvv_dpd.h +++ b/src/USER-MESODPD/fix_mvv_dpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_edpd.h b/src/USER-MESODPD/fix_mvv_edpd.h index 0d9c5f195a..d779780eee 100644 --- a/src/USER-MESODPD/fix_mvv_edpd.h +++ b/src/USER-MESODPD/fix_mvv_edpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_tdpd.h b/src/USER-MESODPD/fix_mvv_tdpd.h index 7adb23af69..37e725b68f 100644 --- a/src/USER-MESODPD/fix_mvv_tdpd.h +++ b/src/USER-MESODPD/fix_mvv_tdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_tdpd_source.h b/src/USER-MESODPD/fix_tdpd_source.h index 302fe82090..451fa62e52 100644 --- a/src/USER-MESODPD/fix_tdpd_source.h +++ b/src/USER-MESODPD/fix_tdpd_source.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_edpd.cpp b/src/USER-MESODPD/pair_edpd.cpp index 04307429b4..147e5c322f 100644 --- a/src/USER-MESODPD/pair_edpd.cpp +++ b/src/USER-MESODPD/pair_edpd.cpp @@ -18,20 +18,20 @@ #include "pair_edpd.h" +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "random_mars.h" +#include "update.h" + #include #include #include -#include "atom.h" -#include "comm.h" -#include "update.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "random_mars.h" -#include "citeme.h" -#include "memory.h" -#include "error.h" - using namespace LAMMPS_NS; @@ -275,11 +275,9 @@ void PairEDPD::settings(int narg, char **arg) // initialize Marsaglia RNG with processor-unique seed - if (seed <= 0) { - struct timespec time; - clock_gettime( CLOCK_REALTIME, &time ); - seed = time.tv_nsec; // if seed is non-positive, get the current time as the seed - } + if (seed <= 0) + error->all(FLERR,"Invalid random number seed"); + delete random; random = new RanMars(lmp,(seed + comm->me) % 900000000); randomT = new RanMars(lmp,(2*seed + comm->me) % 900000000); diff --git a/src/USER-MESODPD/pair_edpd.h b/src/USER-MESODPD/pair_edpd.h index 0670aa7754..c27a526225 100644 --- a/src/USER-MESODPD/pair_edpd.h +++ b/src/USER-MESODPD/pair_edpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_mdpd.h b/src/USER-MESODPD/pair_mdpd.h index ea0389c7fe..11977a32b3 100644 --- a/src/USER-MESODPD/pair_mdpd.h +++ b/src/USER-MESODPD/pair_mdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_mdpd_rhosum.h b/src/USER-MESODPD/pair_mdpd_rhosum.h index a972ec7ccf..065bcc80b0 100644 --- a/src/USER-MESODPD/pair_mdpd_rhosum.h +++ b/src/USER-MESODPD/pair_mdpd_rhosum.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_tdpd.h b/src/USER-MESODPD/pair_tdpd.h index bc0de79f8d..f141b3fe5b 100644 --- a/src/USER-MESODPD/pair_tdpd.h +++ b/src/USER-MESODPD/pair_tdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/atom_vec_mesont.h b/src/USER-MESONT/atom_vec_mesont.h index e7de8c7d40..da6b7d2a09 100644 --- a/src/USER-MESONT/atom_vec_mesont.h +++ b/src/USER-MESONT/atom_vec_mesont.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/compute_mesont.h b/src/USER-MESONT/compute_mesont.h index e7165230a4..e3ee9a53c8 100644 --- a/src/USER-MESONT/compute_mesont.h +++ b/src/USER-MESONT/compute_mesont.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/export_mesont.h b/src/USER-MESONT/export_mesont.h index 08a5be21b5..517b445d54 100644 --- a/src/USER-MESONT/export_mesont.h +++ b/src/USER-MESONT/export_mesont.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/pair_mesont_tpm.h b/src/USER-MESONT/pair_mesont_tpm.h index a18e555349..f7e600b888 100644 --- a/src/USER-MESONT/pair_mesont_tpm.h +++ b/src/USER-MESONT/pair_mesont_tpm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_bgmul_7.c.h b/src/USER-MGPT/mgpt_bgmul_7.c.h index d4e87c9fe6..5719697759 100644 --- a/src/USER-MGPT/mgpt_bgmul_7.c.h +++ b/src/USER-MGPT/mgpt_bgmul_7.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_linalg.h b/src/USER-MGPT/mgpt_linalg.h index a22956a7f6..20993af68c 100644 --- a/src/USER-MGPT/mgpt_linalg.h +++ b/src/USER-MGPT/mgpt_linalg.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul3_538.c.h b/src/USER-MGPT/mgpt_mmul3_538.c.h index f470590992..d615902214 100644 --- a/src/USER-MGPT/mgpt_mmul3_538.c.h +++ b/src/USER-MGPT/mgpt_mmul3_538.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul3_748.c.h b/src/USER-MGPT/mgpt_mmul3_748.c.h index 298fe753c1..f6104c52a7 100644 --- a/src/USER-MGPT/mgpt_mmul3_748.c.h +++ b/src/USER-MGPT/mgpt_mmul3_748.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul3d_526.c.h b/src/USER-MGPT/mgpt_mmul3d_526.c.h index 47a4c26a26..0a7e763f63 100644 --- a/src/USER-MGPT/mgpt_mmul3d_526.c.h +++ b/src/USER-MGPT/mgpt_mmul3d_526.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul3d_744.c.h b/src/USER-MGPT/mgpt_mmul3d_744.c.h index 0f90438440..cfbe1236c6 100644 --- a/src/USER-MGPT/mgpt_mmul3d_744.c.h +++ b/src/USER-MGPT/mgpt_mmul3d_744.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul_bg_552.c.h b/src/USER-MGPT/mgpt_mmul_bg_552.c.h index 16c6e9e4a8..069f96907f 100644 --- a/src/USER-MGPT/mgpt_mmul_bg_552.c.h +++ b/src/USER-MGPT/mgpt_mmul_bg_552.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul_bg_722.c.h b/src/USER-MGPT/mgpt_mmul_bg_722.c.h index e9821436e3..732bb1319a 100644 --- a/src/USER-MGPT/mgpt_mmul_bg_722.c.h +++ b/src/USER-MGPT/mgpt_mmul_bg_722.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h b/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h index 2e38b5b0cf..ce2fb5e159 100644 --- a/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h +++ b/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h b/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h index 26f36c4844..da7e850cac 100644 --- a/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h +++ b/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_readpot.h b/src/USER-MGPT/mgpt_readpot.h index c2a6feabe0..11c2a1b4b0 100644 --- a/src/USER-MGPT/mgpt_readpot.h +++ b/src/USER-MGPT/mgpt_readpot.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_splinetab.h b/src/USER-MGPT/mgpt_splinetab.h index 05c9dbcafb..7458c1ecdd 100644 --- a/src/USER-MGPT/mgpt_splinetab.h +++ b/src/USER-MGPT/mgpt_splinetab.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_5022.c.h b/src/USER-MGPT/mgpt_ttr_5022.c.h index 2b697c6b84..c588d4925f 100644 --- a/src/USER-MGPT/mgpt_ttr_5022.c.h +++ b/src/USER-MGPT/mgpt_ttr_5022.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_5042.c.h b/src/USER-MGPT/mgpt_ttr_5042.c.h index 4d77a49c9d..f60ecb5fb1 100644 --- a/src/USER-MGPT/mgpt_ttr_5042.c.h +++ b/src/USER-MGPT/mgpt_ttr_5042.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_5123.c.h b/src/USER-MGPT/mgpt_ttr_5123.c.h index e8237f4eb2..ecab1d2c47 100644 --- a/src/USER-MGPT/mgpt_ttr_5123.c.h +++ b/src/USER-MGPT/mgpt_ttr_5123.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_5141.c.h b/src/USER-MGPT/mgpt_ttr_5141.c.h index d77c6935f3..0e3f04cdf4 100644 --- a/src/USER-MGPT/mgpt_ttr_5141.c.h +++ b/src/USER-MGPT/mgpt_ttr_5141.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_7022.c.h b/src/USER-MGPT/mgpt_ttr_7022.c.h index 99aeaec504..1e5e1cd94b 100644 --- a/src/USER-MGPT/mgpt_ttr_7022.c.h +++ b/src/USER-MGPT/mgpt_ttr_7022.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_7042.c.h b/src/USER-MGPT/mgpt_ttr_7042.c.h index 36ffe6714b..fb8cdb3123 100644 --- a/src/USER-MGPT/mgpt_ttr_7042.c.h +++ b/src/USER-MGPT/mgpt_ttr_7042.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_7123.c.h b/src/USER-MGPT/mgpt_ttr_7123.c.h index 39828ab481..60fa7eb5e3 100644 --- a/src/USER-MGPT/mgpt_ttr_7123.c.h +++ b/src/USER-MGPT/mgpt_ttr_7123.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_7141.c.h b/src/USER-MGPT/mgpt_ttr_7141.c.h index 8309422333..2e61b34fe2 100644 --- a/src/USER-MGPT/mgpt_ttr_7141.c.h +++ b/src/USER-MGPT/mgpt_ttr_7141.c.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/pair_mgpt.h b/src/USER-MGPT/pair_mgpt.h index ff71edc9f3..f2f256ef80 100644 --- a/src/USER-MGPT/pair_mgpt.h +++ b/src/USER-MGPT/pair_mgpt.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_cosine_shift.h b/src/USER-MISC/angle_cosine_shift.h index febabcc090..f4dc1b02e7 100644 --- a/src/USER-MISC/angle_cosine_shift.h +++ b/src/USER-MISC/angle_cosine_shift.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_cosine_shift_exp.h b/src/USER-MISC/angle_cosine_shift_exp.h index 9614ddcc19..4a9ec15f95 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.h +++ b/src/USER-MISC/angle_cosine_shift_exp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_dipole.h b/src/USER-MISC/angle_dipole.h index 187822d0d4..cc25c53b92 100644 --- a/src/USER-MISC/angle_dipole.h +++ b/src/USER-MISC/angle_dipole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_fourier.h b/src/USER-MISC/angle_fourier.h index 53eeea98da..ea4c8b2852 100644 --- a/src/USER-MISC/angle_fourier.h +++ b/src/USER-MISC/angle_fourier.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_fourier_simple.h b/src/USER-MISC/angle_fourier_simple.h index df2253317f..734199939e 100644 --- a/src/USER-MISC/angle_fourier_simple.h +++ b/src/USER-MISC/angle_fourier_simple.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_gaussian.cpp b/src/USER-MISC/angle_gaussian.cpp index ad311fdb5d..b8bd68bd02 100644 --- a/src/USER-MISC/angle_gaussian.cpp +++ b/src/USER-MISC/angle_gaussian.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -13,16 +13,17 @@ #include "angle_gaussian.h" -#include #include "atom.h" -#include "neighbor.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 +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/USER-MISC/angle_gaussian.h b/src/USER-MISC/angle_gaussian.h index cd97d62670..af2b097aee 100644 --- a/src/USER-MISC/angle_gaussian.h +++ b/src/USER-MISC/angle_gaussian.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_quartic.h b/src/USER-MISC/angle_quartic.h index b916a5f89f..8b11b56488 100644 --- a/src/USER-MISC/angle_quartic.h +++ b/src/USER-MISC/angle_quartic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_gaussian.cpp b/src/USER-MISC/bond_gaussian.cpp index e6460d808e..98c5086c2d 100644 --- a/src/USER-MISC/bond_gaussian.cpp +++ b/src/USER-MISC/bond_gaussian.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_gaussian.h b/src/USER-MISC/bond_gaussian.h index 6fb587ff2b..98cbf171de 100644 --- a/src/USER-MISC/bond_gaussian.h +++ b/src/USER-MISC/bond_gaussian.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_harmonic_shift.h b/src/USER-MISC/bond_harmonic_shift.h index b77cefb4af..4375e3787a 100644 --- a/src/USER-MISC/bond_harmonic_shift.h +++ b/src/USER-MISC/bond_harmonic_shift.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_harmonic_shift_cut.h b/src/USER-MISC/bond_harmonic_shift_cut.h index ad2bcd61ad..0d13305f0b 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.h +++ b/src/USER-MISC/bond_harmonic_shift_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_special.h b/src/USER-MISC/bond_special.h index d5e360ca53..e1807a29da 100644 --- a/src/USER-MISC/bond_special.h +++ b/src/USER-MISC/bond_special.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_ackland_atom.h b/src/USER-MISC/compute_ackland_atom.h index dd70762627..0b2c0f98f1 100644 --- a/src/USER-MISC/compute_ackland_atom.h +++ b/src/USER-MISC/compute_ackland_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_basal_atom.h b/src/USER-MISC/compute_basal_atom.h index 4d478cdd24..89e0ac739b 100644 --- a/src/USER-MISC/compute_basal_atom.h +++ b/src/USER-MISC/compute_basal_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_cnp_atom.h b/src/USER-MISC/compute_cnp_atom.h index 4fdb3954f2..f90b09ff35 100644 --- a/src/USER-MISC/compute_cnp_atom.h +++ b/src/USER-MISC/compute_cnp_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_entropy_atom.h b/src/USER-MISC/compute_entropy_atom.h index c09a6e791c..d11fcc850a 100644 --- a/src/USER-MISC/compute_entropy_atom.h +++ b/src/USER-MISC/compute_entropy_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp index ac073d4cbc..12ccd84533 100644 --- a/src/USER-MISC/compute_gyration_shape.cpp +++ b/src/USER-MISC/compute_gyration_shape.cpp @@ -19,7 +19,6 @@ #include "error.h" #include "math_eigen.h" -#include "math_extra.h" #include "math_special.h" #include "modify.h" #include "update.h" diff --git a/src/USER-MISC/compute_gyration_shape.h b/src/USER-MISC/compute_gyration_shape.h index 1d58f000dd..92871a5827 100644 --- a/src/USER-MISC/compute_gyration_shape.h +++ b/src/USER-MISC/compute_gyration_shape.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_gyration_shape_chunk.cpp b/src/USER-MISC/compute_gyration_shape_chunk.cpp index e66173d704..2adfa4d2c9 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.cpp +++ b/src/USER-MISC/compute_gyration_shape_chunk.cpp @@ -19,7 +19,6 @@ #include "error.h" #include "math_eigen.h" -#include "math_extra.h" #include "math_special.h" #include "memory.h" #include "modify.h" diff --git a/src/USER-MISC/compute_gyration_shape_chunk.h b/src/USER-MISC/compute_gyration_shape_chunk.h index 1ce4b9f758..53800887f4 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.h +++ b/src/USER-MISC/compute_gyration_shape_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h index 5fc1130c8b..bc504fd5f5 100644 --- a/src/USER-MISC/compute_hma.h +++ b/src/USER-MISC/compute_hma.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_momentum.cpp b/src/USER-MISC/compute_momentum.cpp index 3015cbe30e..c85457ad63 100644 --- a/src/USER-MISC/compute_momentum.cpp +++ b/src/USER-MISC/compute_momentum.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ----------------------------------------------------------------------- */ + #include "compute_momentum.h" diff --git a/src/USER-MISC/compute_pressure_cylinder.h b/src/USER-MISC/compute_pressure_cylinder.h index 7151cca6ce..c633d196b1 100644 --- a/src/USER-MISC/compute_pressure_cylinder.h +++ b/src/USER-MISC/compute_pressure_cylinder.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_pressure_grem.cpp b/src/USER-MISC/compute_pressure_grem.cpp index 98f699491f..c3144c084c 100644 --- a/src/USER-MISC/compute_pressure_grem.cpp +++ b/src/USER-MISC/compute_pressure_grem.cpp @@ -21,8 +21,6 @@ #include "kspace.h" #include "error.h" -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- diff --git a/src/USER-MISC/compute_pressure_grem.h b/src/USER-MISC/compute_pressure_grem.h index e6dc5e6839..11bcceb2a6 100644 --- a/src/USER-MISC/compute_pressure_grem.h +++ b/src/USER-MISC/compute_pressure_grem.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_stress_mop.h b/src/USER-MISC/compute_stress_mop.h index 07bb774148..55e17b9e05 100644 --- a/src/USER-MISC/compute_stress_mop.h +++ b/src/USER-MISC/compute_stress_mop.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_stress_mop_profile.h b/src/USER-MISC/compute_stress_mop_profile.h index d86237b0bd..809c60ea0a 100644 --- a/src/USER-MISC/compute_stress_mop_profile.h +++ b/src/USER-MISC/compute_stress_mop_profile.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_temp_rotate.h b/src/USER-MISC/compute_temp_rotate.h index 9590366b15..b48374b81c 100644 --- a/src/USER-MISC/compute_temp_rotate.h +++ b/src/USER-MISC/compute_temp_rotate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_viscosity_cos.h b/src/USER-MISC/compute_viscosity_cos.h index 7bc27a9541..4a1a03425e 100644 --- a/src/USER-MISC/compute_viscosity_cos.h +++ b/src/USER-MISC/compute_viscosity_cos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.h b/src/USER-MISC/dihedral_cosine_shift_exp.h index 4d180f42de..6735624991 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.h +++ b/src/USER-MISC/dihedral_cosine_shift_exp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_fourier.h b/src/USER-MISC/dihedral_fourier.h index 8b6291fc4c..93bb517568 100644 --- a/src/USER-MISC/dihedral_fourier.h +++ b/src/USER-MISC/dihedral_fourier.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_nharmonic.h b/src/USER-MISC/dihedral_nharmonic.h index 6fd1da3b8b..91bcae3e50 100644 --- a/src/USER-MISC/dihedral_nharmonic.h +++ b/src/USER-MISC/dihedral_nharmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_quadratic.h b/src/USER-MISC/dihedral_quadratic.h index 0b99cbc4f7..3bd8b0470f 100644 --- a/src/USER-MISC/dihedral_quadratic.h +++ b/src/USER-MISC/dihedral_quadratic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_spherical.h b/src/USER-MISC/dihedral_spherical.h index 472db36f33..23f869f78c 100644 --- a/src/USER-MISC/dihedral_spherical.h +++ b/src/USER-MISC/dihedral_spherical.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_table.h b/src/USER-MISC/dihedral_table.h index 9d5b03f5cc..0f63205fbc 100644 --- a/src/USER-MISC/dihedral_table.h +++ b/src/USER-MISC/dihedral_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index bae402145d..46adef5923 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -29,7 +29,6 @@ #include "update.h" #include -#include #include // IWYU pragma: keep #include // IWYU pragma: keep diff --git a/src/USER-MISC/dihedral_table_cut.h b/src/USER-MISC/dihedral_table_cut.h index b956069e14..bff2472323 100644 --- a/src/USER-MISC/dihedral_table_cut.h +++ b/src/USER-MISC/dihedral_table_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_accelerate_cos.h b/src/USER-MISC/fix_accelerate_cos.h index e1e6c9f1b9..2f17eceded 100644 --- a/src/USER-MISC/fix_accelerate_cos.h +++ b/src/USER-MISC/fix_accelerate_cos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_addtorque.cpp b/src/USER-MISC/fix_addtorque.cpp index 59f2560e0b..4bcc15933f 100644 --- a/src/USER-MISC/fix_addtorque.cpp +++ b/src/USER-MISC/fix_addtorque.cpp @@ -28,8 +28,6 @@ #include "update.h" #include "variable.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_addtorque.h b/src/USER-MISC/fix_addtorque.h index 49631ec916..62b77b52ae 100644 --- a/src/USER-MISC/fix_addtorque.h +++ b/src/USER-MISC/fix_addtorque.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ave_correlate_long.h b/src/USER-MISC/fix_ave_correlate_long.h index a0c5863e99..bc7897cddd 100644 --- a/src/USER-MISC/fix_ave_correlate_long.h +++ b/src/USER-MISC/fix_ave_correlate_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_electron_stopping.h b/src/USER-MISC/fix_electron_stopping.h index f0f47698c6..968f7e6368 100644 --- a/src/USER-MISC/fix_electron_stopping.h +++ b/src/USER-MISC/fix_electron_stopping.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp index 8768ed5f3d..b3dbfb3337 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.cpp +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -1,6 +1,6 @@ /* --------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -20,18 +20,13 @@ #include "atom.h" #include "citeme.h" -#include "compute.h" -#include "domain.h" #include "error.h" #include "force.h" #include "math_special.h" -#include "modify.h" -#include "region.h" #include "respa.h" #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_electron_stopping_fit.h b/src/USER-MISC/fix_electron_stopping_fit.h index b40d6a3293..fa95c96483 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.h +++ b/src/USER-MISC/fix_electron_stopping_fit.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ffl.h b/src/USER-MISC/fix_ffl.h index 1225d25989..24f5405e3f 100644 --- a/src/USER-MISC/fix_ffl.h +++ b/src/USER-MISC/fix_ffl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_filter_corotate.h b/src/USER-MISC/fix_filter_corotate.h index 7693feb94c..4819c00b8b 100644 --- a/src/USER-MISC/fix_filter_corotate.h +++ b/src/USER-MISC/fix_filter_corotate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_flow_gauss.h b/src/USER-MISC/fix_flow_gauss.h index 75bdf8c1f9..84b647d484 100644 --- a/src/USER-MISC/fix_flow_gauss.h +++ b/src/USER-MISC/fix_flow_gauss.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_gle.h b/src/USER-MISC/fix_gle.h index 01f50f8925..39ea35a37b 100644 --- a/src/USER-MISC/fix_gle.h +++ b/src/USER-MISC/fix_gle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_grem.h b/src/USER-MISC/fix_grem.h index 1899bf6fc2..0cd88477ea 100644 --- a/src/USER-MISC/fix_grem.h +++ b/src/USER-MISC/fix_grem.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_imd.h b/src/USER-MISC/fix_imd.h index a2f955b12d..3019c0908c 100644 --- a/src/USER-MISC/fix_imd.h +++ b/src/USER-MISC/fix_imd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ipi.h b/src/USER-MISC/fix_ipi.h index 191b6c280d..32f81e596f 100644 --- a/src/USER-MISC/fix_ipi.h +++ b/src/USER-MISC/fix_ipi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_momentum_chunk.h b/src/USER-MISC/fix_momentum_chunk.h index 5007e38c69..84ce3824c3 100644 --- a/src/USER-MISC/fix_momentum_chunk.h +++ b/src/USER-MISC/fix_momentum_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_npt_cauchy.h b/src/USER-MISC/fix_npt_cauchy.h index 052a5686ad..4842e59af8 100644 --- a/src/USER-MISC/fix_npt_cauchy.h +++ b/src/USER-MISC/fix_npt_cauchy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_nvk.cpp b/src/USER-MISC/fix_nvk.cpp index ef6c390f95..6426eee5cc 100644 --- a/src/USER-MISC/fix_nvk.cpp +++ b/src/USER-MISC/fix_nvk.cpp @@ -17,14 +17,14 @@ #include "fix_nvk.h" -#include -#include #include "atom.h" -#include "force.h" -#include "update.h" -#include "respa.h" #include "error.h" +#include "force.h" #include "math_extra.h" +#include "respa.h" +#include "update.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_nvk.h b/src/USER-MISC/fix_nvk.h index 1d73e2f5df..63113342cd 100644 --- a/src/USER-MISC/fix_nvk.h +++ b/src/USER-MISC/fix_nvk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_orient_eco.cpp b/src/USER-MISC/fix_orient_eco.cpp index e247d8601e..5618b36a32 100644 --- a/src/USER-MISC/fix_orient_eco.cpp +++ b/src/USER-MISC/fix_orient_eco.cpp @@ -32,7 +32,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_orient_eco.h b/src/USER-MISC/fix_orient_eco.h index 9ae48be1f3..4c241fc8ea 100644 --- a/src/USER-MISC/fix_orient_eco.h +++ b/src/USER-MISC/fix_orient_eco.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_pafi.h b/src/USER-MISC/fix_pafi.h index dd272601e6..b71483f50e 100644 --- a/src/USER-MISC/fix_pafi.h +++ b/src/USER-MISC/fix_pafi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_pimd.h b/src/USER-MISC/fix_pimd.h index bed5b0a256..5782246c76 100644 --- a/src/USER-MISC/fix_pimd.h +++ b/src/USER-MISC/fix_pimd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_propel_self.h b/src/USER-MISC/fix_propel_self.h index 47d1e1255b..968dd3af57 100644 --- a/src/USER-MISC/fix_propel_self.h +++ b/src/USER-MISC/fix_propel_self.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp index 18e1ed195f..54c6a0a9aa 100644 --- a/src/USER-MISC/fix_rhok.cpp +++ b/src/USER-MISC/fix_rhok.cpp @@ -24,7 +24,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_rhok.h b/src/USER-MISC/fix_rhok.h index c950c08b1d..74e2f1031c 100644 --- a/src/USER-MISC/fix_rhok.h +++ b/src/USER-MISC/fix_rhok.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, 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 diff --git a/src/USER-MISC/fix_smd.h b/src/USER-MISC/fix_smd.h index 4f86456f99..bb84d03f27 100644 --- a/src/USER-MISC/fix_smd.h +++ b/src/USER-MISC/fix_smd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_srp.h b/src/USER-MISC/fix_srp.h index f8343df8a6..f045f498c3 100644 --- a/src/USER-MISC/fix_srp.h +++ b/src/USER-MISC/fix_srp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ti_spring.h b/src/USER-MISC/fix_ti_spring.h index 6379e9e039..96ed1bf042 100644 --- a/src/USER-MISC/fix_ti_spring.h +++ b/src/USER-MISC/fix_ti_spring.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ttm_mod.h b/src/USER-MISC/fix_ttm_mod.h index 84d976ec07..e22e94ad49 100644 --- a/src/USER-MISC/fix_ttm_mod.h +++ b/src/USER-MISC/fix_ttm_mod.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_ees.h b/src/USER-MISC/fix_wall_ees.h index 17246c094f..0e5050a53e 100644 --- a/src/USER-MISC/fix_wall_ees.h +++ b/src/USER-MISC/fix_wall_ees.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_reflect_stochastic.h b/src/USER-MISC/fix_wall_reflect_stochastic.h index 558ad7d084..db818318af 100644 --- a/src/USER-MISC/fix_wall_reflect_stochastic.h +++ b/src/USER-MISC/fix_wall_reflect_stochastic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_region_ees.cpp b/src/USER-MISC/fix_wall_region_ees.cpp index 8a79b73034..84514526b1 100644 --- a/src/USER-MISC/fix_wall_region_ees.cpp +++ b/src/USER-MISC/fix_wall_region_ees.cpp @@ -27,7 +27,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-MISC/fix_wall_region_ees.h b/src/USER-MISC/fix_wall_region_ees.h index 9da2cccce6..9c8e988937 100644 --- a/src/USER-MISC/fix_wall_region_ees.h +++ b/src/USER-MISC/fix_wall_region_ees.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_cossq.h b/src/USER-MISC/improper_cossq.h index 9e430bfa1a..1245c6fc20 100644 --- a/src/USER-MISC/improper_cossq.h +++ b/src/USER-MISC/improper_cossq.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_distance.h b/src/USER-MISC/improper_distance.h index d7575c3585..540671463b 100644 --- a/src/USER-MISC/improper_distance.h +++ b/src/USER-MISC/improper_distance.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_fourier.h b/src/USER-MISC/improper_fourier.h index 91dfacfd8e..c9ed9ac406 100644 --- a/src/USER-MISC/improper_fourier.h +++ b/src/USER-MISC/improper_fourier.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_ring.h b/src/USER-MISC/improper_ring.h index 7c53c6f59f..295a189066 100644 --- a/src/USER-MISC/improper_ring.h +++ b/src/USER-MISC/improper_ring.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h index 0a33c11b95..c687c5ad93 100644 --- a/src/USER-MISC/pair_agni.h +++ b/src/USER-MISC/pair_agni.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_buck_mdf.h b/src/USER-MISC/pair_buck_mdf.h index 4f9bac6341..7eda523999 100644 --- a/src/USER-MISC/pair_buck_mdf.h +++ b/src/USER-MISC/pair_buck_mdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h index a638270e68..4a7470912c 100644 --- a/src/USER-MISC/pair_cosine_squared.h +++ b/src/USER-MISC/pair_cosine_squared.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_diel.h b/src/USER-MISC/pair_coul_diel.h index 2113e45680..68804c7c90 100644 --- a/src/USER-MISC/pair_coul_diel.h +++ b/src/USER-MISC/pair_coul_diel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_shield.h b/src/USER-MISC/pair_coul_shield.h index d2cc3c3e84..066d670f25 100644 --- a/src/USER-MISC/pair_coul_shield.h +++ b/src/USER-MISC/pair_coul_shield.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_slater_cut.h b/src/USER-MISC/pair_coul_slater_cut.h index fbf5f61f0f..c0854d47ed 100644 --- a/src/USER-MISC/pair_coul_slater_cut.h +++ b/src/USER-MISC/pair_coul_slater_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_slater_long.h b/src/USER-MISC/pair_coul_slater_long.h index 267a10862e..5f71f6b1c2 100644 --- a/src/USER-MISC/pair_coul_slater_long.h +++ b/src/USER-MISC/pair_coul_slater_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index 59dac076c8..ea783e3398 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_e3b.h b/src/USER-MISC/pair_e3b.h index b37eee57f6..d8fa31b6b3 100644 --- a/src/USER-MISC/pair_e3b.h +++ b/src/USER-MISC/pair_e3b.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_edip.h b/src/USER-MISC/pair_edip.h index 006c124229..3588c609a8 100644 --- a/src/USER-MISC/pair_edip.h +++ b/src/USER-MISC/pair_edip.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_edip_multi.h b/src/USER-MISC/pair_edip_multi.h index 2aba064aa9..eebc174630 100644 --- a/src/USER-MISC/pair_edip_multi.h +++ b/src/USER-MISC/pair_edip_multi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_extep.h b/src/USER-MISC/pair_extep.h index 08ee6d9a82..eb6ff8f025 100644 --- a/src/USER-MISC/pair_extep.h +++ b/src/USER-MISC/pair_extep.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_gauss_cut.h b/src/USER-MISC/pair_gauss_cut.h index 9173f83bc0..360a084945 100644 --- a/src/USER-MISC/pair_gauss_cut.h +++ b/src/USER-MISC/pair_gauss_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h index 4f5e187782..8f62354fe1 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.h +++ b/src/USER-MISC/pair_ilp_graphene_hbn.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h index dd2721d37e..7e67f1460f 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.h b/src/USER-MISC/pair_kolmogorov_crespi_z.h index 7d242d67fd..e8574411bf 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lebedeva_z.h b/src/USER-MISC/pair_lebedeva_z.h index 57cf445889..c7c99ef78c 100644 --- a/src/USER-MISC/pair_lebedeva_z.h +++ b/src/USER-MISC/pair_lebedeva_z.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lennard_mdf.h b/src/USER-MISC/pair_lennard_mdf.h index 19325429ea..3a56ceb04a 100644 --- a/src/USER-MISC/pair_lennard_mdf.h +++ b/src/USER-MISC/pair_lennard_mdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_list.h b/src/USER-MISC/pair_list.h index 4802194158..73284f5a36 100644 --- a/src/USER-MISC/pair_list.h +++ b/src/USER-MISC/pair_list.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_expand_coul_long.h b/src/USER-MISC/pair_lj_expand_coul_long.h index d88acb99b7..41ccd4f357 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.h +++ b/src/USER-MISC/pair_lj_expand_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_mdf.h b/src/USER-MISC/pair_lj_mdf.h index 6ce6fdda2c..34e33e16d4 100644 --- a/src/USER-MISC/pair_lj_mdf.h +++ b/src/USER-MISC/pair_lj_mdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.h b/src/USER-MISC/pair_lj_sf_dipole_sf.h index 76cc058e69..1c3ec982f9 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.h +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h index e999352680..339d04c963 100644 --- a/src/USER-MISC/pair_local_density.h +++ b/src/USER-MISC/pair_local_density.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_meam_spline.h b/src/USER-MISC/pair_meam_spline.h index b20454f18d..533db2e8ab 100644 --- a/src/USER-MISC/pair_meam_spline.h +++ b/src/USER-MISC/pair_meam_spline.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_meam_sw_spline.h b/src/USER-MISC/pair_meam_sw_spline.h index ecf56c7931..7046c504fe 100644 --- a/src/USER-MISC/pair_meam_sw_spline.h +++ b/src/USER-MISC/pair_meam_sw_spline.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_momb.h b/src/USER-MISC/pair_momb.h index 5c66ff7273..50962130be 100644 --- a/src/USER-MISC/pair_momb.h +++ b/src/USER-MISC/pair_momb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_morse_smooth_linear.h b/src/USER-MISC/pair_morse_smooth_linear.h index cf47985479..83d2287421 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.h +++ b/src/USER-MISC/pair_morse_smooth_linear.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_srp.h b/src/USER-MISC/pair_srp.h index 95cc5a5c94..1719dbed10 100644 --- a/src/USER-MISC/pair_srp.h +++ b/src/USER-MISC/pair_srp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_tersoff_table.h b/src/USER-MISC/pair_tersoff_table.h index 84e6f6fe50..cf1f44a745 100644 --- a/src/USER-MISC/pair_tersoff_table.h +++ b/src/USER-MISC/pair_tersoff_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_wf_cut.cpp b/src/USER-MISC/pair_wf_cut.cpp index e62217aad1..451b3f1e49 100644 --- a/src/USER-MISC/pair_wf_cut.cpp +++ b/src/USER-MISC/pair_wf_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -25,8 +25,6 @@ #include "memory.h" #include "neigh_list.h" -#include -#include #include using namespace LAMMPS_NS; diff --git a/src/USER-MISC/pair_wf_cut.h b/src/USER-MISC/pair_wf_cut.h index d69efdf006..bbad8caf9c 100644 --- a/src/USER-MISC/pair_wf_cut.h +++ b/src/USER-MISC/pair_wf_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/temper_grem.h b/src/USER-MISC/temper_grem.h index 3c1891f22d..1bdd920233 100644 --- a/src/USER-MISC/temper_grem.h +++ b/src/USER-MISC/temper_grem.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/temper_npt.h b/src/USER-MISC/temper_npt.h index a0eb1c1e9b..1c345cae12 100644 --- a/src/USER-MISC/temper_npt.h +++ b/src/USER-MISC/temper_npt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h index f2f324c0c6..caea234eeb 100644 --- a/src/USER-MOFFF/angle_class2_p6.h +++ b/src/USER-MOFFF/angle_class2_p6.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h index 1d0df10228..467abfb56a 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.h +++ b/src/USER-MOFFF/angle_cosine_buck6d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h index 206b40aebf..cff0c14d92 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.h +++ b/src/USER-MOFFF/improper_inversion_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h index 65acc400de..7fb22094d7 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h index 0cfd45b69b..c814143cc4 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/dump_molfile.h b/src/USER-MOLFILE/dump_molfile.h index f07416cffa..f55c2f0762 100644 --- a/src/USER-MOLFILE/dump_molfile.h +++ b/src/USER-MOLFILE/dump_molfile.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/molfile_interface.h b/src/USER-MOLFILE/molfile_interface.h index 1146fb8251..8ac0f35bbf 100644 --- a/src/USER-MOLFILE/molfile_interface.h +++ b/src/USER-MOLFILE/molfile_interface.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/reader_molfile.h b/src/USER-MOLFILE/reader_molfile.h index a56a4e0b96..d02f3e7986 100644 --- a/src/USER-MOLFILE/reader_molfile.h +++ b/src/USER-MOLFILE/reader_molfile.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-NETCDF/README b/src/USER-NETCDF/README index 7d7874e5ac..fc2af83529 100644 --- a/src/USER-NETCDF/README +++ b/src/USER-NETCDF/README @@ -9,7 +9,7 @@ on your system. See lib/netcdf/README for additional details. PACKAGE DESCRIPTION ------------------- -This is a LAMMPS (http://lammps.sandia.gov/) dump style for output into a NetCDF +This is a LAMMPS (https://lammps.sandia.gov/) dump style for output into a NetCDF database. The database format follows the AMBER NetCDF trajectory convention (http://ambermd.org/netcdf/nctraj.xhtml), but includes extensions to this convention. These extension are: diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h index f74e95be38..a996ffc847 100644 --- a/src/USER-NETCDF/dump_netcdf.h +++ b/src/USER-NETCDF/dump_netcdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h index 98ccb87927..2d1cd3ca2b 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.h +++ b/src/USER-NETCDF/dump_netcdf_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_charmm_omp.h b/src/USER-OMP/angle_charmm_omp.h index 8cbb992c3b..a96d62cad4 100644 --- a/src/USER-OMP/angle_charmm_omp.h +++ b/src/USER-OMP/angle_charmm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_class2_omp.h b/src/USER-OMP/angle_class2_omp.h index fcfdae51a7..1f06e2bf06 100644 --- a/src/USER-OMP/angle_class2_omp.h +++ b/src/USER-OMP/angle_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_delta_omp.h b/src/USER-OMP/angle_cosine_delta_omp.h index 57b1d9364d..3dbafe2682 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.h +++ b/src/USER-OMP/angle_cosine_delta_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_omp.h b/src/USER-OMP/angle_cosine_omp.h index 16eb3ff944..cb7468a1f9 100644 --- a/src/USER-OMP/angle_cosine_omp.h +++ b/src/USER-OMP/angle_cosine_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_periodic_omp.h b/src/USER-OMP/angle_cosine_periodic_omp.h index 3c7da10ceb..db4a683141 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.h +++ b/src/USER-OMP/angle_cosine_periodic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.h b/src/USER-OMP/angle_cosine_shift_exp_omp.h index aba70f8a3c..4a42872b1e 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.h +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_shift_omp.h b/src/USER-OMP/angle_cosine_shift_omp.h index 09402fb341..25b6234c52 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.h +++ b/src/USER-OMP/angle_cosine_shift_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_squared_omp.h b/src/USER-OMP/angle_cosine_squared_omp.h index 758863e612..4fcd360125 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.h +++ b/src/USER-OMP/angle_cosine_squared_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_dipole_omp.h b/src/USER-OMP/angle_dipole_omp.h index ab7133da34..b8c4067e0b 100644 --- a/src/USER-OMP/angle_dipole_omp.h +++ b/src/USER-OMP/angle_dipole_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_fourier_omp.h b/src/USER-OMP/angle_fourier_omp.h index 0185d09526..b273e01207 100644 --- a/src/USER-OMP/angle_fourier_omp.h +++ b/src/USER-OMP/angle_fourier_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_fourier_simple_omp.h b/src/USER-OMP/angle_fourier_simple_omp.h index 4ff0ce154f..68710a8b95 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.h +++ b/src/USER-OMP/angle_fourier_simple_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_harmonic_omp.h b/src/USER-OMP/angle_harmonic_omp.h index 80c8f491aa..b617a0e5b6 100644 --- a/src/USER-OMP/angle_harmonic_omp.h +++ b/src/USER-OMP/angle_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_quartic_omp.h b/src/USER-OMP/angle_quartic_omp.h index 72f8ffd821..7bb85d6277 100644 --- a/src/USER-OMP/angle_quartic_omp.h +++ b/src/USER-OMP/angle_quartic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_sdk_omp.h b/src/USER-OMP/angle_sdk_omp.h index c041c2ecc2..7bed2d6878 100644 --- a/src/USER-OMP/angle_sdk_omp.h +++ b/src/USER-OMP/angle_sdk_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_table_omp.h b/src/USER-OMP/angle_table_omp.h index 97c9bb65a7..84d5ded7d9 100644 --- a/src/USER-OMP/angle_table_omp.h +++ b/src/USER-OMP/angle_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_class2_omp.h b/src/USER-OMP/bond_class2_omp.h index 845e28f592..e65d5006dd 100644 --- a/src/USER-OMP/bond_class2_omp.h +++ b/src/USER-OMP/bond_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_fene_expand_omp.h b/src/USER-OMP/bond_fene_expand_omp.h index 317b81e5de..4323dea61e 100644 --- a/src/USER-OMP/bond_fene_expand_omp.h +++ b/src/USER-OMP/bond_fene_expand_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_fene_omp.h b/src/USER-OMP/bond_fene_omp.h index 13e843fe13..432321db9b 100644 --- a/src/USER-OMP/bond_fene_omp.h +++ b/src/USER-OMP/bond_fene_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_gromos_omp.h b/src/USER-OMP/bond_gromos_omp.h index 69e92e4295..be7280d279 100644 --- a/src/USER-OMP/bond_gromos_omp.h +++ b/src/USER-OMP/bond_gromos_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_omp.h b/src/USER-OMP/bond_harmonic_omp.h index 0a81b52f41..77fa490e5f 100644 --- a/src/USER-OMP/bond_harmonic_omp.h +++ b/src/USER-OMP/bond_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.h b/src/USER-OMP/bond_harmonic_shift_cut_omp.h index f465ff5b3a..2220b683fc 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_shift_omp.h b/src/USER-OMP/bond_harmonic_shift_omp.h index 58ee6ce23d..e614ebfbc0 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_morse_omp.h b/src/USER-OMP/bond_morse_omp.h index 09d3a4458d..ac90359c7e 100644 --- a/src/USER-OMP/bond_morse_omp.h +++ b/src/USER-OMP/bond_morse_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_nonlinear_omp.h b/src/USER-OMP/bond_nonlinear_omp.h index fcb0fa325d..0f27990729 100644 --- a/src/USER-OMP/bond_nonlinear_omp.h +++ b/src/USER-OMP/bond_nonlinear_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_quartic_omp.h b/src/USER-OMP/bond_quartic_omp.h index 3a249a6cac..2d538b5a7b 100644 --- a/src/USER-OMP/bond_quartic_omp.h +++ b/src/USER-OMP/bond_quartic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_table_omp.h b/src/USER-OMP/bond_table_omp.h index 37e057ee26..4c9e7dc29f 100644 --- a/src/USER-OMP/bond_table_omp.h +++ b/src/USER-OMP/bond_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_charmm_omp.h b/src/USER-OMP/dihedral_charmm_omp.h index cd0ae5f8ea..0164a00083 100644 --- a/src/USER-OMP/dihedral_charmm_omp.h +++ b/src/USER-OMP/dihedral_charmm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_class2_omp.h b/src/USER-OMP/dihedral_class2_omp.h index 889bbaf920..5f332ec372 100644 --- a/src/USER-OMP/dihedral_class2_omp.h +++ b/src/USER-OMP/dihedral_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h index 7e1accebf1..226a23c99f 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_fourier_omp.h b/src/USER-OMP/dihedral_fourier_omp.h index 1ae49e0167..34d1a1ca53 100644 --- a/src/USER-OMP/dihedral_fourier_omp.h +++ b/src/USER-OMP/dihedral_fourier_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_harmonic_omp.h b/src/USER-OMP/dihedral_harmonic_omp.h index b55bf015f2..7b8390352f 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.h +++ b/src/USER-OMP/dihedral_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_helix_omp.h b/src/USER-OMP/dihedral_helix_omp.h index 24f16c4d7e..589971eed2 100644 --- a/src/USER-OMP/dihedral_helix_omp.h +++ b/src/USER-OMP/dihedral_helix_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.h b/src/USER-OMP/dihedral_multi_harmonic_omp.h index c6b80237a5..d4893c336c 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.h +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_nharmonic_omp.h b/src/USER-OMP/dihedral_nharmonic_omp.h index 7d9daeab97..74c2d031cf 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.h +++ b/src/USER-OMP/dihedral_nharmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_opls_omp.h b/src/USER-OMP/dihedral_opls_omp.h index fbb5455f9c..4ac8efeb50 100644 --- a/src/USER-OMP/dihedral_opls_omp.h +++ b/src/USER-OMP/dihedral_opls_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_quadratic_omp.h b/src/USER-OMP/dihedral_quadratic_omp.h index 7be6cbd8cb..73420ed7d2 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.h +++ b/src/USER-OMP/dihedral_quadratic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_table_omp.h b/src/USER-OMP/dihedral_table_omp.h index fadb57ed1d..5c66e0f1c5 100644 --- a/src/USER-OMP/dihedral_table_omp.h +++ b/src/USER-OMP/dihedral_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/ewald_omp.h b/src/USER-OMP/ewald_omp.h index e3c779d786..1dcba93921 100644 --- a/src/USER-OMP/ewald_omp.h +++ b/src/USER-OMP/ewald_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_gravity_omp.h b/src/USER-OMP/fix_gravity_omp.h index 6bd1c64d99..d7a4db1211 100644 --- a/src/USER-OMP/fix_gravity_omp.h +++ b/src/USER-OMP/fix_gravity_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_neigh_history_omp.h b/src/USER-OMP/fix_neigh_history_omp.h index 9cd97ce3da..2bdb1b8dd1 100644 --- a/src/USER-OMP/fix_neigh_history_omp.h +++ b/src/USER-OMP/fix_neigh_history_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_asphere_omp.h b/src/USER-OMP/fix_nh_asphere_omp.h index 0bfa72354e..3a6b40f334 100644 --- a/src/USER-OMP/fix_nh_asphere_omp.h +++ b/src/USER-OMP/fix_nh_asphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_omp.h b/src/USER-OMP/fix_nh_omp.h index b3bdaa3683..bc5c748111 100644 --- a/src/USER-OMP/fix_nh_omp.h +++ b/src/USER-OMP/fix_nh_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_sphere_omp.h b/src/USER-OMP/fix_nh_sphere_omp.h index bd12f9a174..f3f961e295 100644 --- a/src/USER-OMP/fix_nh_sphere_omp.h +++ b/src/USER-OMP/fix_nh_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_asphere_omp.h b/src/USER-OMP/fix_nph_asphere_omp.h index 11de1948f4..874b15ff36 100644 --- a/src/USER-OMP/fix_nph_asphere_omp.h +++ b/src/USER-OMP/fix_nph_asphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_omp.h b/src/USER-OMP/fix_nph_omp.h index 13f425c03b..3522ae831f 100644 --- a/src/USER-OMP/fix_nph_omp.h +++ b/src/USER-OMP/fix_nph_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_sphere_omp.h b/src/USER-OMP/fix_nph_sphere_omp.h index 248423fd23..d3ada129c4 100644 --- a/src/USER-OMP/fix_nph_sphere_omp.h +++ b/src/USER-OMP/fix_nph_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_asphere_omp.h b/src/USER-OMP/fix_npt_asphere_omp.h index 633c0b6d31..ca88944f2f 100644 --- a/src/USER-OMP/fix_npt_asphere_omp.h +++ b/src/USER-OMP/fix_npt_asphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_omp.h b/src/USER-OMP/fix_npt_omp.h index 72c7662342..45a81282f1 100644 --- a/src/USER-OMP/fix_npt_omp.h +++ b/src/USER-OMP/fix_npt_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_sphere_omp.h b/src/USER-OMP/fix_npt_sphere_omp.h index 074e55e46b..790e166993 100644 --- a/src/USER-OMP/fix_npt_sphere_omp.h +++ b/src/USER-OMP/fix_npt_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nve_omp.h b/src/USER-OMP/fix_nve_omp.h index 5154116cac..6be58073b5 100644 --- a/src/USER-OMP/fix_nve_omp.h +++ b/src/USER-OMP/fix_nve_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nve_sphere_omp.h b/src/USER-OMP/fix_nve_sphere_omp.h index 95cb4cf0af..a8454f7187 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.h +++ b/src/USER-OMP/fix_nve_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_asphere_omp.cpp b/src/USER-OMP/fix_nvt_asphere_omp.cpp index c8db9cc98d..2ed5632fad 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.cpp +++ b/src/USER-OMP/fix_nvt_asphere_omp.cpp @@ -11,11 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include #include "fix_nvt_asphere_omp.h" + +#include "error.h" #include "group.h" #include "modify.h" -#include "error.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-OMP/fix_nvt_asphere_omp.h b/src/USER-OMP/fix_nvt_asphere_omp.h index e4062f6aff..55a36b2096 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.h +++ b/src/USER-OMP/fix_nvt_asphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_omp.cpp b/src/USER-OMP/fix_nvt_omp.cpp index 240825b2c6..6dc59b2db6 100644 --- a/src/USER-OMP/fix_nvt_omp.cpp +++ b/src/USER-OMP/fix_nvt_omp.cpp @@ -17,8 +17,6 @@ #include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-OMP/fix_nvt_omp.h b/src/USER-OMP/fix_nvt_omp.h index 89d6f023ac..f931419459 100644 --- a/src/USER-OMP/fix_nvt_omp.h +++ b/src/USER-OMP/fix_nvt_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_sphere_omp.h b/src/USER-OMP/fix_nvt_sphere_omp.h index 9b5c4759e9..eb42ef1f8c 100644 --- a/src/USER-OMP/fix_nvt_sphere_omp.h +++ b/src/USER-OMP/fix_nvt_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_omp.h b/src/USER-OMP/fix_omp.h index 3020a927fd..3f8ea27ae9 100644 --- a/src/USER-OMP/fix_omp.h +++ b/src/USER-OMP/fix_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_peri_neigh_omp.h b/src/USER-OMP/fix_peri_neigh_omp.h index 77cc35777a..d0c144beb7 100644 --- a/src/USER-OMP/fix_peri_neigh_omp.h +++ b/src/USER-OMP/fix_peri_neigh_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp index 6844729e92..17b932baf0 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/src/USER-OMP/fix_qeq_comb_omp.cpp @@ -17,19 +17,19 @@ #include "fix_qeq_comb_omp.h" -#include -#include -#include "pair_comb.h" #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "group.h" #include "memory.h" -#include "error.h" #include "neigh_list.h" +#include "pair_comb.h" #include "respa.h" #include "update.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/USER-OMP/fix_qeq_comb_omp.h b/src/USER-OMP/fix_qeq_comb_omp.h index 0febe6b0aa..707ce146c1 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.h +++ b/src/USER-OMP/fix_qeq_comb_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/fix_qeq_reax_omp.h b/src/USER-OMP/fix_qeq_reax_omp.h index 46210647e5..323b1bdb09 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.h +++ b/src/USER-OMP/fix_qeq_reax_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp index 5a1e6ca25e..ae6cb92cee 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.cpp +++ b/src/USER-OMP/fix_rigid_nh_omp.cpp @@ -234,8 +234,6 @@ void FixRigidNHOMP::initial_integrate(int vflag) void FixRigidNHOMP::compute_forces_and_torques() { - int ibody; - double * const * _noalias const x = atom->x; const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0]; const double * const * const torque_one = atom->torque; @@ -373,9 +371,9 @@ void FixRigidNHOMP::compute_forces_and_torques() MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world); #if defined(_OPENMP) -#pragma omp parallel for LMP_DEFAULT_NONE private(ibody) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif - for (ibody = 0; ibody < nbody; ibody++) { + for (int ibody = 0; ibody < nbody; ibody++) { fcm[ibody][0] = all[ibody][0] + langextra[ibody][0]; fcm[ibody][1] = all[ibody][1] + langextra[ibody][1]; fcm[ibody][2] = all[ibody][2] + langextra[ibody][2]; @@ -388,9 +386,9 @@ void FixRigidNHOMP::compute_forces_and_torques() if (id_gravity) { #if defined(_OPENMP) -#pragma omp parallel for LMP_DEFAULT_NONE private(ibody) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif - for (ibody = 0; ibody < nbody; ibody++) { + for (int ibody = 0; ibody < nbody; ibody++) { fcm[ibody][0] += gvec[0]*masstotal[ibody]; fcm[ibody][1] += gvec[1]*masstotal[ibody]; fcm[ibody][2] += gvec[2]*masstotal[ibody]; @@ -628,12 +626,11 @@ void FixRigidNHOMP::set_xv_thr() // set x and v of each atom const int nlocal = atom->nlocal; - int i; #if defined(_OPENMP) -#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; if (ibody < 0) continue; @@ -829,12 +826,11 @@ void FixRigidNHOMP::set_v_thr() // set v of each atom const int nlocal = atom->nlocal; - int i; #if defined(_OPENMP) -#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; if (ibody < 0) continue; diff --git a/src/USER-OMP/fix_rigid_nh_omp.h b/src/USER-OMP/fix_rigid_nh_omp.h index 2f57b2723b..ceebccf620 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.h +++ b/src/USER-OMP/fix_rigid_nh_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nph_omp.h b/src/USER-OMP/fix_rigid_nph_omp.h index f64a743fea..25f8cbe4f2 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.h +++ b/src/USER-OMP/fix_rigid_nph_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_npt_omp.h b/src/USER-OMP/fix_rigid_npt_omp.h index 627b5a8c29..c68371cb87 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.h +++ b/src/USER-OMP/fix_rigid_npt_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nve_omp.h b/src/USER-OMP/fix_rigid_nve_omp.h index eea45ee358..3f5f21ed7a 100644 --- a/src/USER-OMP/fix_rigid_nve_omp.h +++ b/src/USER-OMP/fix_rigid_nve_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nvt_omp.h b/src/USER-OMP/fix_rigid_nvt_omp.h index e1583aa4df..e6db85573c 100644 --- a/src/USER-OMP/fix_rigid_nvt_omp.h +++ b/src/USER-OMP/fix_rigid_nvt_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_omp.h b/src/USER-OMP/fix_rigid_omp.h index b666a173a8..40810bd04c 100644 --- a/src/USER-OMP/fix_rigid_omp.h +++ b/src/USER-OMP/fix_rigid_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_small_omp.h b/src/USER-OMP/fix_rigid_small_omp.h index 298a1aa9de..dbb9e50421 100644 --- a/src/USER-OMP/fix_rigid_small_omp.h +++ b/src/USER-OMP/fix_rigid_small_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_class2_omp.h b/src/USER-OMP/improper_class2_omp.h index 6f668a0078..f8f7e7b9f1 100644 --- a/src/USER-OMP/improper_class2_omp.h +++ b/src/USER-OMP/improper_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_cossq_omp.h b/src/USER-OMP/improper_cossq_omp.h index 8fd1bc09a0..929731f445 100644 --- a/src/USER-OMP/improper_cossq_omp.h +++ b/src/USER-OMP/improper_cossq_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_cvff_omp.h b/src/USER-OMP/improper_cvff_omp.h index 8ab8f1615c..14f5bd7b7d 100644 --- a/src/USER-OMP/improper_cvff_omp.h +++ b/src/USER-OMP/improper_cvff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_fourier_omp.h b/src/USER-OMP/improper_fourier_omp.h index 8bd99cf4ca..b30694c424 100644 --- a/src/USER-OMP/improper_fourier_omp.h +++ b/src/USER-OMP/improper_fourier_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_harmonic_omp.h b/src/USER-OMP/improper_harmonic_omp.h index d6325016a7..4a8000af53 100644 --- a/src/USER-OMP/improper_harmonic_omp.h +++ b/src/USER-OMP/improper_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_ring_omp.h b/src/USER-OMP/improper_ring_omp.h index 2b2616ab03..4378b8933e 100644 --- a/src/USER-OMP/improper_ring_omp.h +++ b/src/USER-OMP/improper_ring_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_umbrella_omp.h b/src/USER-OMP/improper_umbrella_omp.h index 41bdfed4d5..190ea0ac72 100644 --- a/src/USER-OMP/improper_umbrella_omp.h +++ b/src/USER-OMP/improper_umbrella_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/msm_cg_omp.h b/src/USER-OMP/msm_cg_omp.h index e5842aaa28..c6ece318ca 100644 --- a/src/USER-OMP/msm_cg_omp.h +++ b/src/USER-OMP/msm_cg_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/msm_omp.h b/src/USER-OMP/msm_omp.h index 400772acf1..88cb16c157 100644 --- a/src/USER-OMP/msm_omp.h +++ b/src/USER-OMP/msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp index 9a08cd284c..1637805081 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_full_bin_atomonly_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.h b/src/USER-OMP/npair_full_bin_atomonly_omp.h index 643bf193a2..aa7bece0c2 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.h +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.h b/src/USER-OMP/npair_full_bin_ghost_omp.h index afc2eaef9d..a833ec36ad 100644 --- a/src/USER-OMP/npair_full_bin_ghost_omp.h +++ b/src/USER-OMP/npair_full_bin_ghost_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_omp.h b/src/USER-OMP/npair_full_bin_omp.h index 832fb82c49..dcf8bd20a6 100644 --- a/src/USER-OMP/npair_full_bin_omp.h +++ b/src/USER-OMP/npair_full_bin_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_multi_omp.h b/src/USER-OMP/npair_full_multi_omp.h index 882e649183..71154e225e 100644 --- a/src/USER-OMP/npair_full_multi_omp.h +++ b/src/USER-OMP/npair_full_multi_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.h b/src/USER-OMP/npair_full_nsq_ghost_omp.h index a080c17804..06cb73c393 100644 --- a/src/USER-OMP/npair_full_nsq_ghost_omp.h +++ b/src/USER-OMP/npair_full_nsq_ghost_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_nsq_omp.h b/src/USER-OMP/npair_full_nsq_omp.h index 251d059d1c..a2b6e884ad 100644 --- a/src/USER-OMP/npair_full_nsq_omp.h +++ b/src/USER-OMP/npair_full_nsq_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp index 816ebcb693..2e4ab6509a 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp @@ -11,14 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_bin_atomonly_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" #include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h index 63223fd0bc..6ad9f3eee2 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h index 9b75abbb8b..443caa01c6 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h +++ b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.h b/src/USER-OMP/npair_half_bin_newtoff_omp.h index 06ef355f38..80d2c3a206 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_bin_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newton_omp.h b/src/USER-OMP/npair_half_bin_newton_omp.h index f2468f04ad..f74aae6035 100644 --- a/src/USER-OMP/npair_half_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_bin_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_bin_newton_tri_omp.h index f04f16f653..f430bbf098 100644 --- a/src/USER-OMP/npair_half_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_bin_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.h b/src/USER-OMP/npair_half_multi_newtoff_omp.h index a7aebf6579..a930ee8635 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_multi_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newton_omp.h b/src/USER-OMP/npair_half_multi_newton_omp.h index 85df36bb09..49657e8ee1 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.h +++ b/src/USER-OMP/npair_half_multi_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_multi_newton_tri_omp.h index 80faf8188f..3958bf5d22 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h index 4294ab5f1f..5e66f8bee5 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h +++ b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_nsq_newtoff_omp.h index 23db92e10a..009abb4cf3 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_nsq_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newton_omp.h b/src/USER-OMP/npair_half_nsq_newton_omp.h index cd40d4217d..3f45dc9a54 100644 --- a/src/USER-OMP/npair_half_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_nsq_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h index f4c7c69355..fc7d3d35f2 100644 --- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.h b/src/USER-OMP/npair_half_respa_bin_newton_omp.h index c4bad0aec8..6b3d9bd037 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h index ea913f5560..72e0ec077d 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h index c1d8fbc91a..7f53113b8a 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.h b/src/USER-OMP/npair_half_respa_nsq_newton_omp.h index b3f06fb170..b8b9ccbac3 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp index 43b5e7e822..caea9e13d7 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_bin_newtoff_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.h b/src/USER-OMP/npair_half_size_bin_newtoff_omp.h index 891df55278..26b99cf834 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp index 600348ca73..188e936cc4 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_bin_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.h b/src/USER-OMP/npair_half_size_bin_newton_omp.h index 4268ac36a1..62d0fcdbf7 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp index 88a72c4594..d0c6841c3e 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_bin_newton_tri_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h index 482ea4c36e..76e4512226 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp index 415bfd3323..a8d187d958 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_multi_newtoff_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h b/src/USER-OMP/npair_half_size_multi_newtoff_omp.h index dd883d7f3c..bdcc217160 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp b/src/USER-OMP/npair_half_size_multi_newton_omp.cpp index e4914fd9bd..61031c553b 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_multi_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.h b/src/USER-OMP/npair_half_size_multi_newton_omp.h index 03d712145f..8f05bd908b 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp index ce54c4135f..8acfc0e3bc 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_multi_newton_tri_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h index 6e936c8da4..4a2043fbf2 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp index 758eae2bd9..452a17fafe 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp @@ -11,15 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_nsq_newtoff_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" +#include "error.h" #include "group.h" #include "my_page.h" -#include "error.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h index 95eb5d0d7a..0b018323a9 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp index 6f9a3fbbaa..e63c564a0e 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp @@ -11,15 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_half_size_nsq_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" +#include "error.h" #include "group.h" #include "my_page.h" -#include "error.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.h b/src/USER-OMP/npair_half_size_nsq_newton_omp.h index 6f8343d260..26d22e7cf4 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp index 088e490384..378859beff 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp +++ b/src/USER-OMP/npair_halffull_newtoff_omp.cpp @@ -11,13 +11,14 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_halffull_newtoff_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" -#include "atom_vec.h" -#include "my_page.h" + #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.h b/src/USER-OMP/npair_halffull_newtoff_omp.h index 961544a952..451ed801a2 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.h +++ b/src/USER-OMP/npair_halffull_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp index 6ec75d2428..c9852b526f 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.cpp +++ b/src/USER-OMP/npair_halffull_newton_omp.cpp @@ -11,14 +11,15 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_halffull_newton_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" + #include "atom.h" -#include "atom_vec.h" -#include "my_page.h" #include "error.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" + +#include "omp_compat.h" using namespace LAMMPS_NS; diff --git a/src/USER-OMP/npair_halffull_newton_omp.h b/src/USER-OMP/npair_halffull_newton_omp.h index ef8be32a74..67a006b313 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.h +++ b/src/USER-OMP/npair_halffull_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_omp.h b/src/USER-OMP/npair_omp.h index 7f7d4d1cc2..bfcda382ed 100644 --- a/src/USER-OMP/npair_omp.h +++ b/src/USER-OMP/npair_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_skip_omp.h b/src/USER-OMP/npair_skip_omp.h index a6ee1930d4..e3fa9624af 100644 --- a/src/USER-OMP/npair_skip_omp.h +++ b/src/USER-OMP/npair_skip_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_adp_omp.h b/src/USER-OMP/pair_adp_omp.h index e5c4c4af9f..de40ee2d5d 100644 --- a/src/USER-OMP/pair_adp_omp.h +++ b/src/USER-OMP/pair_adp_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_agni_omp.h b/src/USER-OMP/pair_agni_omp.h index 050696db28..506916467f 100644 --- a/src/USER-OMP/pair_agni_omp.h +++ b/src/USER-OMP/pair_agni_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_airebo_morse_omp.h b/src/USER-OMP/pair_airebo_morse_omp.h index 3e86f100b9..748ce991fa 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.h +++ b/src/USER-OMP/pair_airebo_morse_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_airebo_omp.h b/src/USER-OMP/pair_airebo_omp.h index 5e7f4d4f58..75b86dae85 100644 --- a/src/USER-OMP/pair_airebo_omp.h +++ b/src/USER-OMP/pair_airebo_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_beck_omp.h b/src/USER-OMP/pair_beck_omp.h index 18a4401bbc..f1166c7c46 100644 --- a/src/USER-OMP/pair_beck_omp.h +++ b/src/USER-OMP/pair_beck_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_born_coul_long_omp.h b/src/USER-OMP/pair_born_coul_long_omp.h index bdf81e514e..403cc09658 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.h +++ b/src/USER-OMP/pair_born_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_born_coul_msm_omp.h b/src/USER-OMP/pair_born_coul_msm_omp.h index ab6c32b0e7..96262de856 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.h +++ b/src/USER-OMP/pair_born_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.h b/src/USER-OMP/pair_born_coul_wolf_omp.h index d714b32d29..e7e8194383 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.h +++ b/src/USER-OMP/pair_born_coul_wolf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_born_omp.h b/src/USER-OMP/pair_born_omp.h index db3c768f7a..e153178547 100644 --- a/src/USER-OMP/pair_born_omp.h +++ b/src/USER-OMP/pair_born_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_brownian_omp.h b/src/USER-OMP/pair_brownian_omp.h index c49560cbca..04c5185384 100644 --- a/src/USER-OMP/pair_brownian_omp.h +++ b/src/USER-OMP/pair_brownian_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_brownian_poly_omp.h b/src/USER-OMP/pair_brownian_poly_omp.h index df2c0b34bd..2e2fb2148e 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.h +++ b/src/USER-OMP/pair_brownian_poly_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.h b/src/USER-OMP/pair_buck_coul_cut_omp.h index cf142b022a..eb3205d09b 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.h +++ b/src/USER-OMP/pair_buck_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_coul_long_omp.h b/src/USER-OMP/pair_buck_coul_long_omp.h index 1309bc4c4b..6792064aac 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.h b/src/USER-OMP/pair_buck_coul_msm_omp.h index 990a092911..56a89b8a23 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.h +++ b/src/USER-OMP/pair_buck_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.h b/src/USER-OMP/pair_buck_long_coul_long_omp.h index f874dd9b68..7359bb0630 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_omp.h b/src/USER-OMP/pair_buck_omp.h index 72e1178803..77c01bbc75 100644 --- a/src/USER-OMP/pair_buck_omp.h +++ b/src/USER-OMP/pair_buck_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_colloid_omp.h b/src/USER-OMP/pair_colloid_omp.h index 6605fbce00..bd35d153c9 100644 --- a/src/USER-OMP/pair_colloid_omp.h +++ b/src/USER-OMP/pair_colloid_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_comb_omp.h b/src/USER-OMP/pair_comb_omp.h index 85011064e7..ebd5ed0a97 100644 --- a/src/USER-OMP/pair_comb_omp.h +++ b/src/USER-OMP/pair_comb_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_coul_cut_global_omp.h b/src/USER-OMP/pair_coul_cut_global_omp.h index a2cb4a1dbe..7662dbbc9f 100644 --- a/src/USER-OMP/pair_coul_cut_global_omp.h +++ b/src/USER-OMP/pair_coul_cut_global_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_cut_omp.h b/src/USER-OMP/pair_coul_cut_omp.h index 9e5fe81197..6708b3ff8c 100644 --- a/src/USER-OMP/pair_coul_cut_omp.h +++ b/src/USER-OMP/pair_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.h b/src/USER-OMP/pair_coul_cut_soft_omp.h index c4788bf25c..2c806170c0 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_coul_cut_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_debye_omp.h b/src/USER-OMP/pair_coul_debye_omp.h index dc08647553..669e13b6a7 100644 --- a/src/USER-OMP/pair_coul_debye_omp.h +++ b/src/USER-OMP/pair_coul_debye_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_diel_omp.h b/src/USER-OMP/pair_coul_diel_omp.h index 68206e4c28..53ab03d0e0 100644 --- a/src/USER-OMP/pair_coul_diel_omp.h +++ b/src/USER-OMP/pair_coul_diel_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_dsf_omp.h b/src/USER-OMP/pair_coul_dsf_omp.h index 7897e2b29a..99b34ac6d3 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.h +++ b/src/USER-OMP/pair_coul_dsf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_long_omp.h b/src/USER-OMP/pair_coul_long_omp.h index d628d22b60..7f0f08eca3 100644 --- a/src/USER-OMP/pair_coul_long_omp.h +++ b/src/USER-OMP/pair_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_long_soft_omp.h b/src/USER-OMP/pair_coul_long_soft_omp.h index 1454db23d7..07ae676805 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_coul_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_msm_omp.h b/src/USER-OMP/pair_coul_msm_omp.h index 41054cd661..acd369820e 100644 --- a/src/USER-OMP/pair_coul_msm_omp.h +++ b/src/USER-OMP/pair_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_wolf_omp.h b/src/USER-OMP/pair_coul_wolf_omp.h index aef683d22c..2d5508eca4 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.h +++ b/src/USER-OMP/pair_coul_wolf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_dpd_omp.h b/src/USER-OMP/pair_dpd_omp.h index cacf4bd4bf..d39189eeec 100644 --- a/src/USER-OMP/pair_dpd_omp.h +++ b/src/USER-OMP/pair_dpd_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_dpd_tstat_omp.h b/src/USER-OMP/pair_dpd_tstat_omp.h index 48c5142038..5bea953378 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.h +++ b/src/USER-OMP/pair_dpd_tstat_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_alloy_omp.h b/src/USER-OMP/pair_eam_alloy_omp.h index 6521d3e5a8..282c94878c 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.h +++ b/src/USER-OMP/pair_eam_alloy_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_fs_omp.h b/src/USER-OMP/pair_eam_fs_omp.h index c311f51cf3..5560c113dd 100644 --- a/src/USER-OMP/pair_eam_fs_omp.h +++ b/src/USER-OMP/pair_eam_fs_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_omp.h b/src/USER-OMP/pair_eam_omp.h index 0f9d3cd51e..46630a82c9 100644 --- a/src/USER-OMP/pair_eam_omp.h +++ b/src/USER-OMP/pair_eam_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_edip_omp.h b/src/USER-OMP/pair_edip_omp.h index 55e10c83bb..512c0d33af 100644 --- a/src/USER-OMP/pair_edip_omp.h +++ b/src/USER-OMP/pair_edip_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_eim_omp.h b/src/USER-OMP/pair_eim_omp.h index c63222d7fb..737ac53cb7 100644 --- a/src/USER-OMP/pair_eim_omp.h +++ b/src/USER-OMP/pair_eim_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gauss_cut_omp.h b/src/USER-OMP/pair_gauss_cut_omp.h index 2da2c14fdb..7bf96f4530 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.h +++ b/src/USER-OMP/pair_gauss_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gauss_omp.h b/src/USER-OMP/pair_gauss_omp.h index a65a98730a..0b60e7f019 100644 --- a/src/USER-OMP/pair_gauss_omp.h +++ b/src/USER-OMP/pair_gauss_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gayberne_omp.h b/src/USER-OMP/pair_gayberne_omp.h index 0e7b6708ff..ef6dfb1d8c 100644 --- a/src/USER-OMP/pair_gayberne_omp.h +++ b/src/USER-OMP/pair_gayberne_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.h b/src/USER-OMP/pair_gran_hertz_history_omp.h index cede3af206..dd3dd62114 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.h +++ b/src/USER-OMP/pair_gran_hertz_history_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.h b/src/USER-OMP/pair_gran_hooke_history_omp.h index 32d2609ccc..9b114c3c1e 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.h +++ b/src/USER-OMP/pair_gran_hooke_history_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gran_hooke_omp.h b/src/USER-OMP/pair_gran_hooke_omp.h index 81f831fcea..6210314004 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.h +++ b/src/USER-OMP/pair_gran_hooke_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h index dc5108b3d7..47e73dd889 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h index 5a8aaf2c5a..5db8419de5 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj96_cut_omp.h b/src/USER-OMP/pair_lj96_cut_omp.h index 037c68fc03..7061def774 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.h +++ b/src/USER-OMP/pair_lj96_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h index 9fb2835353..ce5eda3b24 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h index 9591d62c85..2e2275fa8c 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h index ba28d05114..b0e09c55eb 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h index 961c41fdf7..b12e46d3a9 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h index 5a153f081e..e3ebf6c8fc 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h index f03da67a15..0beb5db2d1 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.h b/src/USER-OMP/pair_lj_class2_coul_long_omp.h index 973850c25c..87221ac58b 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_class2_omp.h b/src/USER-OMP/pair_lj_class2_omp.h index 5acd2cfb39..35b3c9529b 100644 --- a/src/USER-OMP/pair_lj_class2_omp.h +++ b/src/USER-OMP/pair_lj_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cubic_omp.h b/src/USER-OMP/pair_lj_cubic_omp.h index 78b298bb35..f305869446 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.h +++ b/src/USER-OMP/pair_lj_cubic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h index 0d5de5b7b7..9f4ccac03e 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h index 3716f548c5..8a6f443436 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h index b327fc665f..a2e9c5e426 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h index bf1d74b017..d0c702962e 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_omp.h index cea3271af0..abf7dbf755 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h index 91ff8e0bab..636e050481 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h index e496d133f6..cb49f14163 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h index 4e56808c7b..744720c13a 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h index cebacac00f..96b01aa22d 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_omp.h b/src/USER-OMP/pair_lj_cut_omp.h index 419b0693b1..6b5e4e168a 100644 --- a/src/USER-OMP/pair_lj_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_soft_omp.h index e47262599d..2790bd106d 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.h b/src/USER-OMP/pair_lj_cut_thole_long_omp.h index 212f3c4e2e..844b1b3799 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h index f546d0dc3d..3fc7592e73 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h index deb060ccbe..ba5556130c 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h index 6759d346e7..208e9f3589 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_expand_omp.h b/src/USER-OMP/pair_lj_expand_omp.h index 8ca3bd41b0..d1723fabe2 100644 --- a/src/USER-OMP/pair_lj_expand_omp.h +++ b/src/USER-OMP/pair_lj_expand_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h index 353e4d673d..da014d73c1 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_omp.h index 3669d1b219..7073f6de67 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.h b/src/USER-OMP/pair_lj_long_coul_long_omp.h index dd47231a9c..5e410ce3c7 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h index 171edb6ddd..6c7eab6bc5 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_relres_omp.h b/src/USER-OMP/pair_lj_relres_omp.h index a367a1bc87..429e27b6ca 100644 --- a/src/USER-OMP/pair_lj_relres_omp.h +++ b/src/USER-OMP/pair_lj_relres_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h index 1886d2c7b5..2ff3aa2025 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h index 9841408b8a..ad9e20d29c 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_sdk_omp.h b/src/USER-OMP/pair_lj_sdk_omp.h index 36c913252a..b9186d3e78 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.h +++ b/src/USER-OMP/pair_lj_sdk_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h index b8f3e705a6..46bbafccd2 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.h b/src/USER-OMP/pair_lj_smooth_linear_omp.h index 874e42eb9f..b63e4e5d8f 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.h +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_smooth_omp.h b/src/USER-OMP/pair_lj_smooth_omp.h index 0b47a792a4..c621fd60bc 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.h +++ b/src/USER-OMP/pair_lj_smooth_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lubricate_omp.h b/src/USER-OMP/pair_lubricate_omp.h index b35dc5d563..203c1db03b 100644 --- a/src/USER-OMP/pair_lubricate_omp.h +++ b/src/USER-OMP/pair_lubricate_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lubricate_poly_omp.h b/src/USER-OMP/pair_lubricate_poly_omp.h index e9984ce0d4..d72115fd46 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.h +++ b/src/USER-OMP/pair_lubricate_poly_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_meam_spline_omp.h b/src/USER-OMP/pair_meam_spline_omp.h index 2fd169609f..553b80320a 100644 --- a/src/USER-OMP/pair_meam_spline_omp.h +++ b/src/USER-OMP/pair_meam_spline_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_morse_omp.h b/src/USER-OMP/pair_morse_omp.h index 40797e2502..b73880dd8a 100644 --- a/src/USER-OMP/pair_morse_omp.h +++ b/src/USER-OMP/pair_morse_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.h b/src/USER-OMP/pair_morse_smooth_linear_omp.h index 90109d2755..1753e69842 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.h +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h index 1892c80816..7a073ad3f6 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.h b/src/USER-OMP/pair_nm_cut_coul_long_omp.h index fe6317ce91..1457ef18eb 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_nm_cut_omp.h b/src/USER-OMP/pair_nm_cut_omp.h index 161804c783..5276708164 100644 --- a/src/USER-OMP/pair_nm_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_peri_lps_omp.h b/src/USER-OMP/pair_peri_lps_omp.h index aedb51472e..00322f95b1 100644 --- a/src/USER-OMP/pair_peri_lps_omp.h +++ b/src/USER-OMP/pair_peri_lps_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_peri_pmb_omp.h b/src/USER-OMP/pair_peri_pmb_omp.h index cb2d83250e..378926c830 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.h +++ b/src/USER-OMP/pair_peri_pmb_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_reaxc_omp.h b/src/USER-OMP/pair_reaxc_omp.h index 38994c5264..08823489ef 100644 --- a/src/USER-OMP/pair_reaxc_omp.h +++ b/src/USER-OMP/pair_reaxc_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_rebo_omp.h b/src/USER-OMP/pair_rebo_omp.h index ef837f33df..0f256bb65b 100644 --- a/src/USER-OMP/pair_rebo_omp.h +++ b/src/USER-OMP/pair_rebo_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_resquared_omp.h b/src/USER-OMP/pair_resquared_omp.h index cc2a59d74a..d06747191b 100644 --- a/src/USER-OMP/pair_resquared_omp.h +++ b/src/USER-OMP/pair_resquared_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_soft_omp.h b/src/USER-OMP/pair_soft_omp.h index 74958208ed..c930cafc1e 100644 --- a/src/USER-OMP/pair_soft_omp.h +++ b/src/USER-OMP/pair_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_sw_omp.h b/src/USER-OMP/pair_sw_omp.h index a99edba46e..546ff75bfa 100644 --- a/src/USER-OMP/pair_sw_omp.h +++ b/src/USER-OMP/pair_sw_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_table_omp.h b/src/USER-OMP/pair_table_omp.h index dbc0b8e5b9..d4a773b11f 100644 --- a/src/USER-OMP/pair_table_omp.h +++ b/src/USER-OMP/pair_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp index 8f255ee1ba..9da74e36b1 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp @@ -20,6 +20,8 @@ #include "neigh_list.h" #include "suffix.h" +#include + #include "omp_compat.h" using namespace LAMMPS_NS; using namespace MathExtra; diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.h b/src/USER-OMP/pair_tersoff_mod_c_omp.h index 5cc669fa1a..9d613b502e 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/USER-OMP/pair_tersoff_mod_omp.cpp index 454a387982..28d64ca19f 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_omp.cpp @@ -16,12 +16,12 @@ #include "atom.h" #include "comm.h" -#include "force.h" #include "math_extra.h" #include "neigh_list.h" -#include "neighbor.h" #include "suffix.h" +#include + #include "omp_compat.h" using namespace LAMMPS_NS; using namespace MathExtra; diff --git a/src/USER-OMP/pair_tersoff_mod_omp.h b/src/USER-OMP/pair_tersoff_mod_omp.h index 3eaf268073..2f4db53b3a 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/USER-OMP/pair_tersoff_omp.cpp index c12e3b9859..55bb7791a4 100644 --- a/src/USER-OMP/pair_tersoff_omp.cpp +++ b/src/USER-OMP/pair_tersoff_omp.cpp @@ -16,13 +16,13 @@ #include "atom.h" #include "comm.h" -#include "force.h" #include "math_extra.h" #include "memory.h" #include "neigh_list.h" -#include "neighbor.h" #include "suffix.h" +#include + #include "omp_compat.h" using namespace LAMMPS_NS; using namespace MathExtra; diff --git a/src/USER-OMP/pair_tersoff_omp.h b/src/USER-OMP/pair_tersoff_omp.h index 846b008921..b70bc3cf87 100644 --- a/src/USER-OMP/pair_tersoff_omp.h +++ b/src/USER-OMP/pair_tersoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tersoff_table_omp.h b/src/USER-OMP/pair_tersoff_table_omp.h index e4f9f48abd..8f77e2316c 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.h +++ b/src/USER-OMP/pair_tersoff_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index 2e433a12ee..c0fef02a23 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -17,14 +17,15 @@ ------------------------------------------------------------------------- */ #include "pair_tersoff_zbl_omp.h" -#include "update.h" + #include "comm.h" -#include "memory.h" #include "error.h" -#include "tokenizer.h" -#include "potential_file_reader.h" #include "math_const.h" #include "math_special.h" +#include "memory.h" +#include "potential_file_reader.h" +#include "tokenizer.h" +#include "update.h" #include #include diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.h b/src/USER-OMP/pair_tersoff_zbl_omp.h index 32d7b6b4c4..1e76d04b76 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.h +++ b/src/USER-OMP/pair_tersoff_zbl_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tip4p_cut_omp.h b/src/USER-OMP/pair_tip4p_cut_omp.h index 952b3347e6..c546e7bdf9 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_tip4p_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_tip4p_long_omp.h b/src/USER-OMP/pair_tip4p_long_omp.h index 6b6a2c4b61..489d68ee50 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.h +++ b/src/USER-OMP/pair_tip4p_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.h b/src/USER-OMP/pair_tip4p_long_soft_omp.h index 9142f156e9..89b1ecffc8 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_ufm_omp.h b/src/USER-OMP/pair_ufm_omp.h index 2a01da15d0..b17265a820 100644 --- a/src/USER-OMP/pair_ufm_omp.h +++ b/src/USER-OMP/pair_ufm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_vashishta_omp.cpp b/src/USER-OMP/pair_vashishta_omp.cpp index 23d7235578..daac740dbf 100644 --- a/src/USER-OMP/pair_vashishta_omp.cpp +++ b/src/USER-OMP/pair_vashishta_omp.cpp @@ -16,10 +16,8 @@ #include "atom.h" #include "comm.h" -#include "force.h" #include "memory.h" #include "neigh_list.h" -#include "neighbor.h" #include "suffix.h" #include "omp_compat.h" diff --git a/src/USER-OMP/pair_vashishta_omp.h b/src/USER-OMP/pair_vashishta_omp.h index 4c8efddb86..6ea60ea5ad 100644 --- a/src/USER-OMP/pair_vashishta_omp.h +++ b/src/USER-OMP/pair_vashishta_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_vashishta_table_omp.h b/src/USER-OMP/pair_vashishta_table_omp.h index eb892015ce..e19ff9662a 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.h +++ b/src/USER-OMP/pair_vashishta_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.h b/src/USER-OMP/pair_yukawa_colloid_omp.h index b0ef483b5b..cec1e2977b 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.h +++ b/src/USER-OMP/pair_yukawa_colloid_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_yukawa_omp.h b/src/USER-OMP/pair_yukawa_omp.h index d9db213474..943ea1dd8e 100644 --- a/src/USER-OMP/pair_yukawa_omp.h +++ b/src/USER-OMP/pair_yukawa_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_zbl_omp.h b/src/USER-OMP/pair_zbl_omp.h index a75d9dba53..ee40f2b1c7 100644 --- a/src/USER-OMP/pair_zbl_omp.h +++ b/src/USER-OMP/pair_zbl_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_cg_omp.h b/src/USER-OMP/pppm_cg_omp.h index b421d6b525..1a965ce848 100644 --- a/src/USER-OMP/pppm_cg_omp.h +++ b/src/USER-OMP/pppm_cg_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_disp_omp.h b/src/USER-OMP/pppm_disp_omp.h index 33dc9a308c..b6114e8b7a 100644 --- a/src/USER-OMP/pppm_disp_omp.h +++ b/src/USER-OMP/pppm_disp_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.h b/src/USER-OMP/pppm_disp_tip4p_omp.h index 442c36c31a..3351a056a9 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.h +++ b/src/USER-OMP/pppm_disp_tip4p_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_omp.h b/src/USER-OMP/pppm_omp.h index bbaaaa00ef..1df65d927e 100644 --- a/src/USER-OMP/pppm_omp.h +++ b/src/USER-OMP/pppm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_tip4p_omp.h b/src/USER-OMP/pppm_tip4p_omp.h index de130030f9..7685bbbd6c 100644 --- a/src/USER-OMP/pppm_tip4p_omp.h +++ b/src/USER-OMP/pppm_tip4p_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/respa_omp.h b/src/USER-OMP/respa_omp.h index dc01e3dc5b..6c676328b2 100644 --- a/src/USER-OMP/respa_omp.h +++ b/src/USER-OMP/respa_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h index 685040f0b8..1ec198c726 100644 --- a/src/USER-OMP/thr_data.h +++ b/src/USER-OMP/thr_data.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h index 2db6e6f54f..966970eb4d 100644 --- a/src/USER-OMP/thr_omp.h +++ b/src/USER-OMP/thr_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PACE/pair_pace.cpp b/src/USER-PACE/pair_pace.cpp index d146cb91bd..dc3473b991 100644 --- a/src/USER-PACE/pair_pace.cpp +++ b/src/USER-PACE/pair_pace.cpp @@ -40,7 +40,6 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, #include "neighbor.h" #include "update.h" -#include #include #include "ace_evaluator.h" diff --git a/src/USER-PACE/pair_pace.h b/src/USER-PACE/pair_pace.h index 4d5ddcb9e8..397b6dd1a9 100644 --- a/src/USER-PACE/pair_pace.h +++ b/src/USER-PACE/pair_pace.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp index 0476c734a5..aabf4adfab 100644 --- a/src/USER-PHONON/dynamical_matrix.cpp +++ b/src/USER-PHONON/dynamical_matrix.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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. + ----------------------------------------------------------------------- */ + // // Created by charlie sievers on 6/21/18. // diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp index ebcc682d7a..1cf52d83bb 100644 --- a/src/USER-PHONON/third_order.cpp +++ b/src/USER-PHONON/third_order.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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. + ----------------------------------------------------------------------- */ + // // Created by charlie sievers on 7/5/18. // diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 8d3cdd5c34..293f4b0556 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -419,7 +419,7 @@ void FixPlumed::post_force(int /* vflag */) p->cmd("getBias",&bias); // Pass virial to plumed - // If energy is needed plmd_virial is equal to Lammps' virial + // If energy is needed plmd_virial is equal to LAMMPS' virial // If energy is not needed plmd_virial is initialized to zero // In the first case the virial will be rescaled and an extra term will be added // In the latter case only an extra term will be added diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index e20633fadc..43096e8a26 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PTM/README b/src/USER-PTM/README index d661fa5ac5..f6165a7881 100644 --- a/src/USER-PTM/README +++ b/src/USER-PTM/README @@ -6,7 +6,7 @@ The method is currently (Fall 2018) included in OVITO, LAMMPS, and ASAP. OVITO PTM documentation: http://www.ovito.org/manual/particles.modifiers.polyhedral_template_matching.html -LAMMPS PTM documentation: http://lammps.sandia.gov/doc/compute_ptm_atom.html +LAMMPS PTM documentation: https://lammps.sandia.gov/doc/compute_ptm_atom.html ASAP PTM documentation: http://wiki.fysik.dtu.dk/asap/Local%20crystalline%20order diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index 0622b9dcc0..95f1cf5ad9 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -204,7 +204,7 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, int *jlist = nullptr; int jnum = 0; - if (atom_index < data->nlocal) { + if ((int)atom_index < data->nlocal) { jlist = data->firstneigh[atom_index]; jnum = data->numneigh[atom_index]; } @@ -221,7 +221,7 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, continue; j &= NEIGHMASK; - if (j == atom_index) + if (j == (int)atom_index) continue; double dx = pos[0] - x[j][0]; diff --git a/src/USER-PTM/compute_ptm_atom.h b/src/USER-PTM/compute_ptm_atom.h index d7373a0763..2d6bfbb904 100644 --- a/src/USER-PTM/compute_ptm_atom.h +++ b/src/USER-PTM/compute_ptm_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PTM/ptm_constants.cpp b/src/USER-PTM/ptm_constants.cpp index 82bead2101..47d6d010f0 100644 --- a/src/USER-PTM/ptm_constants.cpp +++ b/src/USER-PTM/ptm_constants.cpp @@ -8,7 +8,6 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI */ #include "ptm_constants.h" -#include const int ptm_num_nbrs[9] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS_BCC, PTM_NUM_NBRS_ICO, PTM_NUM_NBRS_SC, PTM_NUM_NBRS_DCUB, PTM_NUM_NBRS_DHEX, PTM_NUM_NBRS_GRAPHENE}; diff --git a/src/USER-QMMM/fix_qmmm.h b/src/USER-QMMM/fix_qmmm.h index 9b1d3cf7bb..f7f599e8f1 100644 --- a/src/USER-QMMM/fix_qmmm.h +++ b/src/USER-QMMM/fix_qmmm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QTB/fix_qbmsst.h b/src/USER-QTB/fix_qbmsst.h index cec54e40d8..31e9ae77cc 100644 --- a/src/USER-QTB/fix_qbmsst.h +++ b/src/USER-QTB/fix_qbmsst.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QTB/fix_qtb.h b/src/USER-QTB/fix_qtb.h index 86a91bc9f6..88726e7253 100644 --- a/src/USER-QTB/fix_qtb.h +++ b/src/USER-QTB/fix_qtb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QUIP/pair_quip.h b/src/USER-QUIP/pair_quip.h index 216bf0dc28..b6029f0c40 100644 --- a/src/USER-QUIP/pair_quip.h +++ b/src/USER-QUIP/pair_quip.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 67788df217..19852d93f7 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REACTION/superpose3d.h b/src/USER-REACTION/superpose3d.h index b0b290ddad..51de3ea739 100644 --- a/src/USER-REACTION/superpose3d.h +++ b/src/USER-REACTION/superpose3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/compute_spec_atom.h b/src/USER-REAXC/compute_spec_atom.h index cf0aa0215d..a7411bbed3 100644 --- a/src/USER-REAXC/compute_spec_atom.h +++ b/src/USER-REAXC/compute_spec_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Labo0ratories + https://lammps.sandia.gov/, Sandia National Labo0ratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_qeq_reax.h b/src/USER-REAXC/fix_qeq_reax.h index 5658167aca..65e1643a0c 100644 --- a/src/USER-REAXC/fix_qeq_reax.h +++ b/src/USER-REAXC/fix_qeq_reax.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc.h b/src/USER-REAXC/fix_reaxc.h index 6a37002847..6fefb975fd 100644 --- a/src/USER-REAXC/fix_reaxc.h +++ b/src/USER-REAXC/fix_reaxc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc_bonds.h b/src/USER-REAXC/fix_reaxc_bonds.h index e83e01f1d5..a19135f25a 100644 --- a/src/USER-REAXC/fix_reaxc_bonds.h +++ b/src/USER-REAXC/fix_reaxc_bonds.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc_species.h b/src/USER-REAXC/fix_reaxc_species.h index 937af98527..35e3f31ab0 100644 --- a/src/USER-REAXC/fix_reaxc_species.h +++ b/src/USER-REAXC/fix_reaxc_species.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/pair_reaxc.h b/src/USER-REAXC/pair_reaxc.h index 53b41ba9c8..d3fad7f63f 100644 --- a/src/USER-REAXC/pair_reaxc.h +++ b/src/USER-REAXC/pair_reaxc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SCAFACOS/scafacos.h b/src/USER-SCAFACOS/scafacos.h index 33e714e136..62517561de 100644 --- a/src/USER-SCAFACOS/scafacos.h +++ b/src/USER-SCAFACOS/scafacos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/fix_meso_move.h b/src/USER-SDPD/fix_meso_move.h index a5e213ba81..27532fe5b6 100644 --- a/src/USER-SDPD/fix_meso_move.h +++ b/src/USER-SDPD/fix_meso_move.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/fix_rigid_meso.h b/src/USER-SDPD/fix_rigid_meso.h index 6945e3c144..fcec79e4c3 100644 --- a/src/USER-SDPD/fix_rigid_meso.h +++ b/src/USER-SDPD/fix_rigid_meso.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h index 2d3d06297b..95f62bf166 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/atom_vec_smd.h b/src/USER-SMD/atom_vec_smd.h index 055ad795c4..b5738d9b3f 100644 --- a/src/USER-SMD/atom_vec_smd.h +++ b/src/USER-SMD/atom_vec_smd.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_contact_radius.h b/src/USER-SMD/compute_smd_contact_radius.h index f22dce1bab..2c3098936f 100644 --- a/src/USER-SMD/compute_smd_contact_radius.h +++ b/src/USER-SMD/compute_smd_contact_radius.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_damage.h b/src/USER-SMD/compute_smd_damage.h index c8447872c7..5c3e96b339 100644 --- a/src/USER-SMD/compute_smd_damage.h +++ b/src/USER-SMD/compute_smd_damage.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_hourglass_error.h b/src/USER-SMD/compute_smd_hourglass_error.h index a6d1d1a1e2..4807164cb1 100644 --- a/src/USER-SMD/compute_smd_hourglass_error.h +++ b/src/USER-SMD/compute_smd_hourglass_error.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_internal_energy.h b/src/USER-SMD/compute_smd_internal_energy.h index fbccfbfb7e..0f11c2c9fe 100644 --- a/src/USER-SMD/compute_smd_internal_energy.h +++ b/src/USER-SMD/compute_smd_internal_energy.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_plastic_strain.h b/src/USER-SMD/compute_smd_plastic_strain.h index d2e64e31a1..fdc1f8af8d 100644 --- a/src/USER-SMD/compute_smd_plastic_strain.h +++ b/src/USER-SMD/compute_smd_plastic_strain.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.h b/src/USER-SMD/compute_smd_plastic_strain_rate.h index 03445e92f8..3311a5d28d 100644 --- a/src/USER-SMD/compute_smd_plastic_strain_rate.h +++ b/src/USER-SMD/compute_smd_plastic_strain_rate.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_rho.h b/src/USER-SMD/compute_smd_rho.h index 35dfdf8e91..9ee1ee11da 100644 --- a/src/USER-SMD/compute_smd_rho.h +++ b/src/USER-SMD/compute_smd_rho.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.h b/src/USER-SMD/compute_smd_tlsph_defgrad.h index 5dfa502991..2882d3bde6 100644 --- a/src/USER-SMD/compute_smd_tlsph_defgrad.h +++ b/src/USER-SMD/compute_smd_tlsph_defgrad.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_dt.h b/src/USER-SMD/compute_smd_tlsph_dt.h index 09bf6c9727..6d0172f3f9 100644 --- a/src/USER-SMD/compute_smd_tlsph_dt.h +++ b/src/USER-SMD/compute_smd_tlsph_dt.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_num_neighs.h b/src/USER-SMD/compute_smd_tlsph_num_neighs.h index da649fbce2..bd8bf80b90 100644 --- a/src/USER-SMD/compute_smd_tlsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_tlsph_num_neighs.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_shape.h b/src/USER-SMD/compute_smd_tlsph_shape.h index 193657870c..422073dffe 100644 --- a/src/USER-SMD/compute_smd_tlsph_shape.h +++ b/src/USER-SMD/compute_smd_tlsph_shape.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_strain.h b/src/USER-SMD/compute_smd_tlsph_strain.h index 1294af2f45..1ebdfa5ba2 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain.h +++ b/src/USER-SMD/compute_smd_tlsph_strain.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_strain_rate.h b/src/USER-SMD/compute_smd_tlsph_strain_rate.h index cc4ed9f5ee..ccaec219a6 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_tlsph_strain_rate.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_stress.h b/src/USER-SMD/compute_smd_tlsph_stress.h index bf9079bb4f..97a01282d7 100644 --- a/src/USER-SMD/compute_smd_tlsph_stress.h +++ b/src/USER-SMD/compute_smd_tlsph_stress.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_triangle_vertices.h b/src/USER-SMD/compute_smd_triangle_vertices.h index 54c6055b98..5c6e178e14 100644 --- a/src/USER-SMD/compute_smd_triangle_vertices.h +++ b/src/USER-SMD/compute_smd_triangle_vertices.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_effm.h b/src/USER-SMD/compute_smd_ulsph_effm.h index 68981fe76d..c4c5025a12 100644 --- a/src/USER-SMD/compute_smd_ulsph_effm.h +++ b/src/USER-SMD/compute_smd_ulsph_effm.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_num_neighs.h b/src/USER-SMD/compute_smd_ulsph_num_neighs.h index 57340f01b6..cc3b56c0be 100644 --- a/src/USER-SMD/compute_smd_ulsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_ulsph_num_neighs.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_strain.h b/src/USER-SMD/compute_smd_ulsph_strain.h index a5796f34e2..37a33a8307 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain.h +++ b/src/USER-SMD/compute_smd_ulsph_strain.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_strain_rate.h b/src/USER-SMD/compute_smd_ulsph_strain_rate.h index fc6df758e6..b306259aaf 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_ulsph_strain_rate.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_stress.h b/src/USER-SMD/compute_smd_ulsph_stress.h index 4e27a51723..17183d9f57 100644 --- a/src/USER-SMD/compute_smd_ulsph_stress.h +++ b/src/USER-SMD/compute_smd_ulsph_stress.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_vol.h b/src/USER-SMD/compute_smd_vol.h index 08ad150627..9b2b9e4728 100644 --- a/src/USER-SMD/compute_smd_vol.h +++ b/src/USER-SMD/compute_smd_vol.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_adjust_dt.h b/src/USER-SMD/fix_smd_adjust_dt.h index b89c136082..777519a35c 100644 --- a/src/USER-SMD/fix_smd_adjust_dt.h +++ b/src/USER-SMD/fix_smd_adjust_dt.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_integrate_tlsph.h b/src/USER-SMD/fix_smd_integrate_tlsph.h index 6c152e6fe3..495bd65427 100644 --- a/src/USER-SMD/fix_smd_integrate_tlsph.h +++ b/src/USER-SMD/fix_smd_integrate_tlsph.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_integrate_ulsph.h b/src/USER-SMD/fix_smd_integrate_ulsph.h index 9d954bf529..5339671ab1 100644 --- a/src/USER-SMD/fix_smd_integrate_ulsph.h +++ b/src/USER-SMD/fix_smd_integrate_ulsph.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_move_triangulated_surface.h b/src/USER-SMD/fix_smd_move_triangulated_surface.h index ec58a8bac1..9d0b3e6692 100644 --- a/src/USER-SMD/fix_smd_move_triangulated_surface.h +++ b/src/USER-SMD/fix_smd_move_triangulated_surface.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_setvel.h b/src/USER-SMD/fix_smd_setvel.h index f5fc34b4ea..af4f556942 100644 --- a/src/USER-SMD/fix_smd_setvel.h +++ b/src/USER-SMD/fix_smd_setvel.h @@ -11,7 +11,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h index 5f952bde93..29f759d3a3 100644 --- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h +++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_wall_surface.cpp b/src/USER-SMD/fix_smd_wall_surface.cpp index e9d32b5684..4c9c469bda 100644 --- a/src/USER-SMD/fix_smd_wall_surface.cpp +++ b/src/USER-SMD/fix_smd_wall_surface.cpp @@ -22,7 +22,6 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "memory.h" #include #include diff --git a/src/USER-SMD/fix_smd_wall_surface.h b/src/USER-SMD/fix_smd_wall_surface.h index 3ff2b49737..7f96222ff5 100644 --- a/src/USER-SMD/fix_smd_wall_surface.h +++ b/src/USER-SMD/fix_smd_wall_surface.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_hertz.h b/src/USER-SMD/pair_smd_hertz.h index 0866ef7486..2cdfaceb51 100644 --- a/src/USER-SMD/pair_smd_hertz.h +++ b/src/USER-SMD/pair_smd_hertz.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_tlsph.h b/src/USER-SMD/pair_smd_tlsph.h index 31a238d564..4a5d55c768 100644 --- a/src/USER-SMD/pair_smd_tlsph.h +++ b/src/USER-SMD/pair_smd_tlsph.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_triangulated_surface.h b/src/USER-SMD/pair_smd_triangulated_surface.h index f5772e0ead..6b4e83616c 100644 --- a/src/USER-SMD/pair_smd_triangulated_surface.h +++ b/src/USER-SMD/pair_smd_triangulated_surface.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_ulsph.h b/src/USER-SMD/pair_smd_ulsph.h index 435e0cb5a2..5313985bf7 100644 --- a/src/USER-SMD/pair_smd_ulsph.h +++ b/src/USER-SMD/pair_smd_ulsph.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/smd_material_models.h b/src/USER-SMD/smd_material_models.h index 557612bdf5..761ac4ec8a 100644 --- a/src/USER-SMD/smd_material_models.h +++ b/src/USER-SMD/smd_material_models.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMTBQ/pair_smtbq.h b/src/USER-SMTBQ/pair_smtbq.h index 8bf1cba57c..b110b6aaae 100644 --- a/src/USER-SMTBQ/pair_smtbq.h +++ b/src/USER-SMTBQ/pair_smtbq.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/atom_vec_sph.h b/src/USER-SPH/atom_vec_sph.h index 634c3c72f5..e6a8185760 100644 --- a/src/USER-SPH/atom_vec_sph.h +++ b/src/USER-SPH/atom_vec_sph.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_e_atom.h b/src/USER-SPH/compute_sph_e_atom.h index 370fab148b..885a7bbcb6 100644 --- a/src/USER-SPH/compute_sph_e_atom.h +++ b/src/USER-SPH/compute_sph_e_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_rho_atom.h b/src/USER-SPH/compute_sph_rho_atom.h index bd38f41199..37ba49a63f 100644 --- a/src/USER-SPH/compute_sph_rho_atom.h +++ b/src/USER-SPH/compute_sph_rho_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_t_atom.h b/src/USER-SPH/compute_sph_t_atom.h index b3bf93a0eb..7489c00299 100644 --- a/src/USER-SPH/compute_sph_t_atom.h +++ b/src/USER-SPH/compute_sph_t_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/fix_sph.h b/src/USER-SPH/fix_sph.h index 0a43997508..590612e2bd 100644 --- a/src/USER-SPH/fix_sph.h +++ b/src/USER-SPH/fix_sph.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/fix_sph_stationary.h b/src/USER-SPH/fix_sph_stationary.h index f2bb6c39f2..90cc164ff1 100644 --- a/src/USER-SPH/fix_sph_stationary.h +++ b/src/USER-SPH/fix_sph_stationary.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_heatconduction.h b/src/USER-SPH/pair_sph_heatconduction.h index c2c7f33d23..43ff122cf7 100644 --- a/src/USER-SPH/pair_sph_heatconduction.h +++ b/src/USER-SPH/pair_sph_heatconduction.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_idealgas.h b/src/USER-SPH/pair_sph_idealgas.h index c47316865f..a0920aece2 100644 --- a/src/USER-SPH/pair_sph_idealgas.h +++ b/src/USER-SPH/pair_sph_idealgas.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_lj.h b/src/USER-SPH/pair_sph_lj.h index f6a8f73b9f..2929e69783 100644 --- a/src/USER-SPH/pair_sph_lj.h +++ b/src/USER-SPH/pair_sph_lj.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_rhosum.h b/src/USER-SPH/pair_sph_rhosum.h index ae6ee74eff..d7a168fbcb 100644 --- a/src/USER-SPH/pair_sph_rhosum.h +++ b/src/USER-SPH/pair_sph_rhosum.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_taitwater.h b/src/USER-SPH/pair_sph_taitwater.h index ea4cfd8b26..41473da8d2 100644 --- a/src/USER-SPH/pair_sph_taitwater.h +++ b/src/USER-SPH/pair_sph_taitwater.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_taitwater_morris.h b/src/USER-SPH/pair_sph_taitwater_morris.h index 2736e347e1..8d98e7a0ed 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.h +++ b/src/USER-SPH/pair_sph_taitwater_morris.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_force_tally.h b/src/USER-TALLY/compute_force_tally.h index ae2f06a096..86703d1187 100644 --- a/src/USER-TALLY/compute_force_tally.h +++ b/src/USER-TALLY/compute_force_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_heat_flux_tally.h b/src/USER-TALLY/compute_heat_flux_tally.h index 4158b2e29d..9f96946a19 100644 --- a/src/USER-TALLY/compute_heat_flux_tally.h +++ b/src/USER-TALLY/compute_heat_flux_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_pe_mol_tally.h b/src/USER-TALLY/compute_pe_mol_tally.h index 1b022a9ef5..8c3bf3627d 100644 --- a/src/USER-TALLY/compute_pe_mol_tally.h +++ b/src/USER-TALLY/compute_pe_mol_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_pe_tally.h b/src/USER-TALLY/compute_pe_tally.h index cd972e49db..f9d008f820 100644 --- a/src/USER-TALLY/compute_pe_tally.h +++ b/src/USER-TALLY/compute_pe_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_stress_tally.h b/src/USER-TALLY/compute_stress_tally.h index 22f27a4a41..4236586822 100644 --- a/src/USER-TALLY/compute_stress_tally.h +++ b/src/USER-TALLY/compute_stress_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/compute_pressure_uef.h b/src/USER-UEF/compute_pressure_uef.h index f5ce642a0e..9957ab4dd3 100644 --- a/src/USER-UEF/compute_pressure_uef.h +++ b/src/USER-UEF/compute_pressure_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/compute_temp_uef.h b/src/USER-UEF/compute_temp_uef.h index 837e9c1c3e..638d87076a 100644 --- a/src/USER-UEF/compute_temp_uef.h +++ b/src/USER-UEF/compute_temp_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/dump_cfg_uef.h b/src/USER-UEF/dump_cfg_uef.h index d8e7b15bcc..345d100721 100644 --- a/src/USER-UEF/dump_cfg_uef.h +++ b/src/USER-UEF/dump_cfg_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_npt_uef.h b/src/USER-UEF/fix_npt_uef.h index 4c0cd28ae0..74b4e55048 100644 --- a/src/USER-UEF/fix_npt_uef.h +++ b/src/USER-UEF/fix_npt_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_nvt_uef.h b/src/USER-UEF/fix_nvt_uef.h index b98da7963f..76ed7fd1ca 100644 --- a/src/USER-UEF/fix_nvt_uef.h +++ b/src/USER-UEF/fix_nvt_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/uef_utils.h b/src/USER-UEF/uef_utils.h index 5936d4f6bd..13ee0dfa5a 100644 --- a/src/USER-UEF/uef_utils.h +++ b/src/USER-UEF/uef_utils.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-VTK/dump_vtk.h b/src/USER-VTK/dump_vtk.h index 9d46571d23..9ff57c642b 100644 --- a/src/USER-VTK/dump_vtk.h +++ b/src/USER-VTK/dump_vtk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/angle_cross.h b/src/USER-YAFF/angle_cross.h index ba958f98ec..56b3579f50 100644 --- a/src/USER-YAFF/angle_cross.h +++ b/src/USER-YAFF/angle_cross.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/angle_mm3.h b/src/USER-YAFF/angle_mm3.h index 985c4bb9b4..00d0a2a073 100644 --- a/src/USER-YAFF/angle_mm3.h +++ b/src/USER-YAFF/angle_mm3.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/bond_mm3.h b/src/USER-YAFF/bond_mm3.h index 56f3136ea8..8b02ff0249 100644 --- a/src/USER-YAFF/bond_mm3.h +++ b/src/USER-YAFF/bond_mm3.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/improper_distharm.h b/src/USER-YAFF/improper_distharm.h index 0a8d34ac44..1603e57194 100644 --- a/src/USER-YAFF/improper_distharm.h +++ b/src/USER-YAFF/improper_distharm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/improper_sqdistharm.h b/src/USER-YAFF/improper_sqdistharm.h index 3aceb01a03..327f1683f6 100644 --- a/src/USER-YAFF/improper_sqdistharm.h +++ b/src/USER-YAFF/improper_sqdistharm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h index 75686d55a2..1a8d34ea2c 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h index 35ae6c7995..f737481e35 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h index 5f2c36e67e..d38f2b5885 100644 --- a/src/VORONOI/compute_voronoi_atom.h +++ b/src/VORONOI/compute_voronoi_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h index 9fb9cf3690..5a510c77c3 100644 --- a/src/accelerator_kokkos.h +++ b/src/accelerator_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/accelerator_omp.h b/src/accelerator_omp.h index 25910ae800..498f3dc417 100644 --- a/src/accelerator_omp.h +++ b/src/accelerator_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle.h b/src/angle.h index c8af8202f0..bd48a9ee83 100644 --- a/src/angle.h +++ b/src/angle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_deprecated.h b/src/angle_deprecated.h index 631df37da2..4882bc3ca9 100644 --- a/src/angle_deprecated.h +++ b/src/angle_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp index d7e3051b90..1295776bef 100644 --- a/src/angle_hybrid.cpp +++ b/src/angle_hybrid.cpp @@ -183,16 +183,16 @@ void AngleHybrid::allocate() void AngleHybrid::settings(int narg, char **arg) { - int i,m,istyle; + int i, m,istyle; if (narg < 1) error->all(FLERR,"Illegal angle_style command"); // delete old lists, since cannot just change settings if (nstyles) { - for (int i = 0; i < nstyles; i++) delete styles[i]; + for (i = 0; i < nstyles; i++) delete styles[i]; delete [] styles; - for (int i = 0; i < nstyles; i++) delete [] keywords[i]; + for (i = 0; i < nstyles; i++) delete [] keywords[i]; delete [] keywords; } @@ -201,7 +201,7 @@ void AngleHybrid::settings(int narg, char **arg) memory->destroy(map); delete [] nanglelist; delete [] maxangle; - for (int i = 0; i < nstyles; i++) + for (i = 0; i < nstyles; i++) memory->destroy(anglelist[i]); delete [] anglelist; } diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h index 730d55b0e2..61193283e4 100644 --- a/src/angle_hybrid.h +++ b/src/angle_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_zero.h b/src/angle_zero.h index bc1ce0725f..843991f95d 100644 --- a/src/angle_zero.h +++ b/src/angle_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/arg_info.h b/src/arg_info.h index f1328985a5..7b8865a1f7 100644 --- a/src/arg_info.h +++ b/src/arg_info.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom.cpp b/src/atom.cpp index ecb82993ce..70ed5a3836 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -34,6 +34,7 @@ #include "library.h" #include +#include #include #ifdef LMP_USER_INTEL diff --git a/src/atom.h b/src/atom.h index bc69d3b27a..a8166bde65 100644 --- a/src/atom.h +++ b/src/atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_map.h b/src/atom_map.h index 64e6e93689..1b98c69c26 100644 --- a/src/atom_map.h +++ b/src/atom_map.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_masks.h b/src/atom_masks.h index daad323835..84faa492fb 100644 --- a/src/atom_masks.h +++ b/src/atom_masks.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec.h b/src/atom_vec.h index a8f5f5ec22..a1bd8fd812 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -15,6 +15,7 @@ #define LMP_ATOM_VEC_H #include "pointers.h" // IWYU pragma: export +#include namespace LAMMPS_NS { diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 3caf1a5a94..61f8e8f37e 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 4a4c0d0e60..611f8485af 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index d52b4a068a..4f14d1027e 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index 57646522ec..2f9caffb18 100644 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 6ddb72a1bf..7faa5cc145 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -98,7 +98,7 @@ void AtomVecHybrid::process_args(int narg, char **arg) // call process_args() with set of args that are not atom style names // use known_style() to determine which args these are - int i,jarg,dummy; + int i,k,jarg,dummy; int iarg = 0; nstyles = 0; @@ -123,7 +123,7 @@ void AtomVecHybrid::process_args(int narg, char **arg) molecular = Atom::ATOMIC; maxexchange = 0; - for (int k = 0; k < nstyles; k++) { + for (k = 0; k < nstyles; k++) { if ((styles[k]->molecular == Atom::MOLECULAR && molecular == Atom::TEMPLATE) || (styles[k]->molecular == Atom::TEMPLATE && molecular == Atom::MOLECULAR)) error->all(FLERR, @@ -147,7 +147,7 @@ void AtomVecHybrid::process_args(int narg, char **arg) int mass_pertype = 0; int mass_peratom = 0; - for (int k = 0; k < nstyles; k++) { + for (k = 0; k < nstyles; k++) { if (styles[k]->mass_type == 0) mass_peratom = 1; if (styles[k]->mass_type == 1) mass_pertype = 1; } @@ -159,14 +159,14 @@ void AtomVecHybrid::process_args(int narg, char **arg) // free allstyles created by build_styles() - for (int i = 0; i < nallstyles; i++) delete [] allstyles[i]; + for (i = 0; i < nallstyles; i++) delete [] allstyles[i]; delete [] allstyles; // set field strings from all substyles fieldstrings = new FieldStrings[nstyles]; - for (int k = 0; k < nstyles; k++) { + for (k = 0; k < nstyles; k++) { fieldstrings[k].fstr = new char*[NFIELDSTRINGS]; fieldstrings[k].fstr[0] = styles[k]->fields_grow; fieldstrings[k].fstr[1] = styles[k]->fields_copy; @@ -226,7 +226,7 @@ void AtomVecHybrid::process_args(int narg, char **arg) // sum two sizes over contributions from each substyle with bonus data. nstyles_bonus = 0; - for (int k = 0; k < nstyles; k++) + for (k = 0; k < nstyles; k++) if (styles[k]->bonus_flag) nstyles_bonus++; if (nstyles_bonus) { @@ -235,7 +235,7 @@ void AtomVecHybrid::process_args(int narg, char **arg) nstyles_bonus = 0; size_forward_bonus = 0; size_border_bonus = 0; - for (int k = 0; k < nstyles; k++) { + for (k = 0; k < nstyles; k++) { if (styles[k]->bonus_flag) { styles_bonus[nstyles_bonus++] = styles[k]; size_forward_bonus += styles[k]->size_forward_bonus; diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 2d8d5dec29..9ff8ab643e 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 449d8a1c04..726328a12c 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index bfd4e4241d..3a556c76f9 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index 06898f20f5..4f0151b2fd 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/balance.cpp b/src/balance.cpp index 8be98d4d19..898faacb83 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -918,7 +918,7 @@ int Balance::shift() // do this with minimal adjustment to splits double close = (1.0+EPSNEIGH) * neighbor->skin / boxsize; - double delta,midpt,start,stop,lbound,ubound,spacing; + double midpt,start,stop,lbound,ubound,spacing; i = 0; while (i < np) { @@ -1093,7 +1093,7 @@ int Balance::adjust(int n, double *split) } int change = 0; - for (int i = 1; i < n; i++) + for (i = 1; i < n; i++) if (sum[i] != target[i]) { change = 1; if (rho == 0) split[i] = 0.5 * (lo[i]+hi[i]); diff --git a/src/balance.h b/src/balance.h index 0642fe04f6..731dde9094 100644 --- a/src/balance.h +++ b/src/balance.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/body.h b/src/body.h index c9c289792e..72e66a3a15 100644 --- a/src/body.h +++ b/src/body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond.h b/src/bond.h index 74f38ad455..e148113ea9 100644 --- a/src/bond.h +++ b/src/bond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_deprecated.h b/src/bond_deprecated.h index e81b7a5b27..64fb74e545 100644 --- a/src/bond_deprecated.h +++ b/src/bond_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index f1debc0676..3a316d995d 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -182,9 +182,9 @@ void BondHybrid::settings(int narg, char **arg) // delete old lists, since cannot just change settings if (nstyles) { - for (int i = 0; i < nstyles; i++) delete styles[i]; + for (i = 0; i < nstyles; i++) delete styles[i]; delete [] styles; - for (int i = 0; i < nstyles; i++) delete [] keywords[i]; + for (i = 0; i < nstyles; i++) delete [] keywords[i]; delete [] keywords; has_quartic = -1; } @@ -194,7 +194,7 @@ void BondHybrid::settings(int narg, char **arg) memory->destroy(map); delete [] nbondlist; delete [] maxbond; - for (int i = 0; i < nstyles; i++) + for (i = 0; i < nstyles; i++) memory->destroy(bondlist[i]); delete [] bondlist; } diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index 19e4debfed..5a53ab47df 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_zero.h b/src/bond_zero.h index b31e89edf7..fdd16d3561 100644 --- a/src/bond_zero.h +++ b/src/bond_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/change_box.cpp b/src/change_box.cpp index 4471d85132..78f1261caf 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -193,7 +193,7 @@ void ChangeBox::command(int narg, char **arg) // compute scale factors if FINAL,DELTA used since they have distance units int flag = 0; - for (int i = 0; i < nops; i++) + for (i = 0; i < nops; i++) if (ops[i].style == FINAL || ops[i].style == DELTA) flag = 1; if (flag && scaleflag) { @@ -295,7 +295,7 @@ void ChangeBox::command(int narg, char **arg) if (output->ndump) error->all(FLERR, "Cannot change box ortho/triclinic with dumps defined"); - for (int i = 0; i < modify->nfix; i++) + for (i = 0; i < modify->nfix; i++) if (modify->fix[i]->no_change_box) error->all(FLERR, "Cannot change box ortho/triclinic with " @@ -310,7 +310,7 @@ void ChangeBox::command(int narg, char **arg) if (output->ndump) error->all(FLERR, "Cannot change box ortho/triclinic with dumps defined"); - for (int i = 0; i < modify->nfix; i++) + for (i = 0; i < modify->nfix; i++) if (modify->fix[i]->no_change_box) error->all(FLERR, "Cannot change box ortho/triclinic with " diff --git a/src/change_box.h b/src/change_box.h index f48edb2d9f..9527260aa9 100644 --- a/src/change_box.h +++ b/src/change_box.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/citeme.h b/src/citeme.h index df87f1f9e5..4694b5b783 100644 --- a/src/citeme.h +++ b/src/citeme.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm.cpp b/src/comm.cpp index 85b6669d86..50d20ac7bb 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -1240,71 +1240,3 @@ void Comm::rendezvous_stats(int n, int nout, int nrvous, int nrvous_out, utils::logmesg(lmp,mesg); } } - -/* ---------------------------------------------------------------------- - proc 0 reads Nlines from file into buf and bcasts buf to all procs - caller allocates buf to max size needed - each line is terminated by newline, even if last line in file is not - return 0 if successful, 1 if get EOF error before read is complete -------------------------------------------------------------------------- */ - -int Comm::read_lines_from_file(FILE *fp, int nlines, int maxline, char *buf) -{ - int m; - - if (me == 0) { - m = 0; - for (int i = 0; i < nlines; i++) { - if (!fgets(&buf[m],maxline,fp)) { - m = 0; - break; - } - m += strlen(&buf[m]); - } - if (m) { - if (buf[m-1] != '\n') strcpy(&buf[m++],"\n"); - m++; - } - } - - MPI_Bcast(&m,1,MPI_INT,0,world); - if (m == 0) return 1; - MPI_Bcast(buf,m,MPI_CHAR,0,world); - return 0; -} - -/* ---------------------------------------------------------------------- - proc 0 reads Nlines from file into buf and bcasts buf to all procs - caller allocates buf to max size needed - each line is terminated by newline, even if last line in file is not - return 0 if successful, 1 if get EOF error before read is complete -------------------------------------------------------------------------- */ - -int Comm::read_lines_from_file_universe(FILE *fp, int nlines, int maxline, - char *buf) -{ - int m; - - int me_universe = universe->me; - MPI_Comm uworld = universe->uworld; - - if (me_universe == 0) { - m = 0; - for (int i = 0; i < nlines; i++) { - if (!fgets(&buf[m],maxline,fp)) { - m = 0; - break; - } - m += strlen(&buf[m]); - } - if (m) { - if (buf[m-1] != '\n') strcpy(&buf[m++],"\n"); - m++; - } - } - - MPI_Bcast(&m,1,MPI_INT,0,uworld); - if (m == 0) return 1; - MPI_Bcast(buf,m,MPI_CHAR,0,uworld); - return 0; -} diff --git a/src/comm.h b/src/comm.h index c8d7add79c..0bcd23cd8a 100644 --- a/src/comm.h +++ b/src/comm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -114,9 +114,6 @@ class Comm : protected Pointers { int (*)(int, char *, int &, int *&, char *&, void *), int, char *&, int, void *, int statflag=0); - int read_lines_from_file(FILE *, int, int, char *); - int read_lines_from_file_universe(FILE *, int, int, char *); - // extract data useful to other classes virtual void *extract(const char *, int &) {return nullptr;} diff --git a/src/comm_brick.h b/src/comm_brick.h index 6165f54de5..56fb833bab 100644 --- a/src/comm_brick.h +++ b/src/comm_brick.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm_tiled.h b/src/comm_tiled.h index fa2c76e6e9..45723a1d2d 100644 --- a/src/comm_tiled.h +++ b/src/comm_tiled.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/command.h b/src/command.h index 6abbc167ac..169fbc0c92 100644 --- a/src/command.h +++ b/src/command.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute.h b/src/compute.h index 71c07737d4..f0af428610 100644 --- a/src/compute.h +++ b/src/compute.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_adf.h b/src/compute_adf.h index f768013207..ab16c5b01d 100644 --- a/src/compute_adf.h +++ b/src/compute_adf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h index 643c21e5fb..9b4d9312d0 100644 --- a/src/compute_aggregate_atom.h +++ b/src/compute_aggregate_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angle.h b/src/compute_angle.h index b4240ff5db..6c84ace307 100644 --- a/src/compute_angle.h +++ b/src/compute_angle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angle_local.h b/src/compute_angle_local.h index a95e23206d..4338246cd2 100644 --- a/src/compute_angle_local.h +++ b/src/compute_angle_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp index 39cae07503..4fd2e14661 100644 --- a/src/compute_angmom_chunk.cpp +++ b/src/compute_angmom_chunk.cpp @@ -101,7 +101,7 @@ void ComputeAngmomChunk::compute_array() // zero local per-chunk values - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { massproc[i] = 0.0; com[i][0] = com[i][1] = com[i][2] = 0.0; angmom[i][0] = angmom[i][1] = angmom[i][2] = 0.0; @@ -117,7 +117,7 @@ void ComputeAngmomChunk::compute_array() double *rmass = atom->rmass; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { index = ichunk[i]-1; if (index < 0) continue; @@ -133,7 +133,7 @@ void ComputeAngmomChunk::compute_array() MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { comall[i][0] /= masstotal[i]; comall[i][1] /= masstotal[i]; diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h index 66a57201d0..81f4988560 100644 --- a/src/compute_angmom_chunk.h +++ b/src/compute_angmom_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_bond.h b/src/compute_bond.h index f477b54fc5..f1e18e2bb4 100644 --- a/src/compute_bond.h +++ b/src/compute_bond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_bond_local.h b/src/compute_bond_local.h index 17111a941c..b400456c53 100644 --- a/src/compute_bond_local.h +++ b/src/compute_bond_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp index 9d40fa0fd5..8a9bb1fdf4 100644 --- a/src/compute_centro_atom.cpp +++ b/src/compute_centro_atom.cpp @@ -269,7 +269,7 @@ void ComputeCentroAtom::compute_peratom() delx = x[jj][0] + x[kk][0] - 2.0*xtmp; dely = x[jj][1] + x[kk][1] - 2.0*ytmp; delz = x[jj][2] + x[kk][2] - 2.0*ztmp; - double rsq = delx*delx + dely*dely + delz*delz; + rsq = delx*delx + dely*dely + delz*delz; pairs[n++] = rsq; if (rsq < rsq2) { diff --git a/src/compute_centro_atom.h b/src/compute_centro_atom.h index ffbf57a3ea..480919d4bf 100644 --- a/src/compute_centro_atom.h +++ b/src/compute_centro_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_centroid_stress_atom.h b/src/compute_centroid_stress_atom.h index 8d931c179c..88350262eb 100644 --- a/src/compute_centroid_stress_atom.h +++ b/src/compute_centroid_stress_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index 5960e1fc6f..26967a1b12 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -687,6 +687,7 @@ void ComputeChunkAtom::compute_ichunk() // or if idsflag = NFREQ and lock is in place and are on later timestep // else proceed to recalculate per-atom chunk assignments + const int nlocal = atom->nlocal; int restore = 0; if (idsflag == ONCE && invoked_ichunk >= 0) restore = 1; if (idsflag == NFREQ && lockfix && update->ntimestep > lockstart) restore = 1; @@ -694,7 +695,6 @@ void ComputeChunkAtom::compute_ichunk() if (restore) { invoked_ichunk = update->ntimestep; double *vstore = fixstore->vstore; - int nlocal = atom->nlocal; for (i = 0; i < nlocal; i++) ichunk[i] = static_cast (vstore[i]); return; } @@ -711,8 +711,6 @@ void ComputeChunkAtom::compute_ichunk() // compress chunk IDs via hash of the original uncompressed IDs // also apply discard rule except for binning styles which already did - int nlocal = atom->nlocal; - if (compress) { if (binflag) { for (i = 0; i < nlocal; i++) { @@ -761,8 +759,7 @@ void ComputeChunkAtom::compute_ichunk() if (idsflag == ONCE || (idsflag == NFREQ && lockfix)) { double *vstore = fixstore->vstore; - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) vstore[i] = ichunk[i]; + for (i = 0; i < nlocal; i++) vstore[i] = ichunk[i]; } // one-time check if which = MOLECULE and @@ -897,7 +894,7 @@ void ComputeChunkAtom::assign_chunk_ids() double **x = atom->x; int *mask = atom->mask; - int nlocal = atom->nlocal; + const int nlocal = atom->nlocal; if (regionflag) { for (i = 0; i < nlocal; i++) { diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h index 392179043a..da8e0db182 100644 --- a/src/compute_chunk_atom.h +++ b/src/compute_chunk_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_chunk_spread_atom.h b/src/compute_chunk_spread_atom.h index 80ee186450..fd5407e455 100644 --- a/src/compute_chunk_spread_atom.h +++ b/src/compute_chunk_spread_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h index 253396b40e..4d6be634d1 100644 --- a/src/compute_cluster_atom.h +++ b/src/compute_cluster_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_cna_atom.h b/src/compute_cna_atom.h index 82cf8df608..e04ca3a41c 100644 --- a/src/compute_cna_atom.h +++ b/src/compute_cna_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_com.h b/src/compute_com.h index 5819b19650..d45f363749 100644 --- a/src/compute_com.h +++ b/src/compute_com.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h index 610d6e39c3..c009f71ad2 100644 --- a/src/compute_com_chunk.h +++ b/src/compute_com_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_contact_atom.h b/src/compute_contact_atom.h index 2ce7678f56..67910ab340 100644 --- a/src/compute_contact_atom.h +++ b/src/compute_contact_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp index 1c56466b36..aba22e3f60 100644 --- a/src/compute_coord_atom.cpp +++ b/src/compute_coord_atom.cpp @@ -305,7 +305,7 @@ void ComputeCoordAtom::compute_peratom() rsq = delx*delx + dely*dely + delz*delz; if (rsq < cutsq) { double dot_product = 0.0; - for (int m=0; m < 2*(2*l+1); m++) { + for (m=0; m < 2*(2*l+1); m++) { dot_product += normv[i][nqlist+m]*normv[j][nqlist+m]; } if (dot_product > threshold) n++; diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h index 31bab18d87..dd1815dac2 100644 --- a/src/compute_coord_atom.h +++ b/src/compute_coord_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_deprecated.h b/src/compute_deprecated.h index 35c114c542..9082c72eae 100644 --- a/src/compute_deprecated.h +++ b/src/compute_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dihedral.h b/src/compute_dihedral.h index 2debd31e3c..8f59108735 100644 --- a/src/compute_dihedral.h +++ b/src/compute_dihedral.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dihedral_local.h b/src/compute_dihedral_local.h index 5c50a66e96..fd084dbd19 100644 --- a/src/compute_dihedral_local.h +++ b/src/compute_dihedral_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp index 708ea3f755..5594229a97 100644 --- a/src/compute_dipole_chunk.cpp +++ b/src/compute_dipole_chunk.cpp @@ -119,7 +119,7 @@ void ComputeDipoleChunk::compute_array() // zero local per-chunk values - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { massproc[i] = chrgproc[i] = 0.0; com[i][0] = com[i][1] = com[i][2] = 0.0; dipole[i][0] = dipole[i][1] = dipole[i][2] = dipole[i][3] = 0.0; @@ -138,7 +138,7 @@ void ComputeDipoleChunk::compute_array() int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { index = ichunk[i]-1; if (index < 0) continue; @@ -159,7 +159,7 @@ void ComputeDipoleChunk::compute_array() MPI_Allreduce(chrgproc,chrgtotal,nchunk,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { comall[i][0] /= masstotal[i]; comall[i][1] /= masstotal[i]; diff --git a/src/compute_dipole_chunk.h b/src/compute_dipole_chunk.h index b0605b1c35..19c052367b 100644 --- a/src/compute_dipole_chunk.h +++ b/src/compute_dipole_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h index 03ff838526..212619d3ce 100644 --- a/src/compute_displace_atom.h +++ b/src/compute_displace_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h index 8a4f1f2def..ef75084859 100644 --- a/src/compute_erotate_sphere.h +++ b/src/compute_erotate_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_erotate_sphere_atom.h b/src/compute_erotate_sphere_atom.h index 820a75df8d..ee909c9151 100644 --- a/src/compute_erotate_sphere_atom.h +++ b/src/compute_erotate_sphere_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h index e5cc2a5b6f..a8bc87c64e 100644 --- a/src/compute_fragment_atom.h +++ b/src/compute_fragment_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp index e49ee69b07..5097032708 100644 --- a/src/compute_global_atom.cpp +++ b/src/compute_global_atom.cpp @@ -74,14 +74,14 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) : nvalues = 0; for (iarg = 0; iarg < nargnew; iarg++) { - ArgInfo argi(arg[iarg]); + ArgInfo argi2(arg[iarg]); - which[nvalues] = argi.get_type(); - argindex[nvalues] = argi.get_index1(); - ids[nvalues] = argi.copy_name(); + which[nvalues] = argi2.get_type(); + argindex[nvalues] = argi2.get_index1(); + ids[nvalues] = argi2.copy_name(); if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE) - || (argi.get_dim() > 1)) + || (argi2.get_dim() > 1)) error->all(FLERR,"Illegal compute slice command"); nvalues++; diff --git a/src/compute_global_atom.h b/src/compute_global_atom.h index e2da95fcce..b47c0cce22 100644 --- a/src/compute_global_atom.h +++ b/src/compute_global_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_group_group.h b/src/compute_group_group.h index c1231f07a7..b579863a55 100644 --- a/src/compute_group_group.h +++ b/src/compute_group_group.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_gyration.h b/src/compute_gyration.h index 0aa797ae00..ad31f7b382 100644 --- a/src/compute_gyration.h +++ b/src/compute_gyration.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp index c2db9fa855..bedc815c34 100644 --- a/src/compute_gyration_chunk.cpp +++ b/src/compute_gyration_chunk.cpp @@ -139,7 +139,7 @@ void ComputeGyrationChunk::compute_vector() MPI_Allreduce(rg,rgall,nchunk,MPI_DOUBLE,MPI_SUM,world); - for (int i = 0; i < nchunk; i++) + for (i = 0; i < nchunk; i++) if (masstotal[i] > 0.0) rgall[i] = sqrt(rgall[i]/masstotal[i]); } diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h index e489de5f77..7c1c15791a 100644 --- a/src/compute_gyration_chunk.h +++ b/src/compute_gyration_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_heat_flux.h b/src/compute_heat_flux.h index b74d02961f..e31989840b 100644 --- a/src/compute_heat_flux.h +++ b/src/compute_heat_flux.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_hexorder_atom.h b/src/compute_hexorder_atom.h index 39af576cb7..194ae35c4e 100644 --- a/src/compute_hexorder_atom.h +++ b/src/compute_hexorder_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_improper.h b/src/compute_improper.h index 34214f07a9..7b66bd9aca 100644 --- a/src/compute_improper.h +++ b/src/compute_improper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_improper_local.h b/src/compute_improper_local.h index 29530d603d..1ff26b912e 100644 --- a/src/compute_improper_local.h +++ b/src/compute_improper_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp index 9e0084acfb..095a573e54 100644 --- a/src/compute_inertia_chunk.cpp +++ b/src/compute_inertia_chunk.cpp @@ -101,7 +101,7 @@ void ComputeInertiaChunk::compute_array() // zero local per-chunk values - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { massproc[i] = 0.0; com[i][0] = com[i][1] = com[i][2] = 0.0; for (j = 0; j < 6; j++) inertia[i][j] = 0.0; @@ -117,7 +117,7 @@ void ComputeInertiaChunk::compute_array() double *rmass = atom->rmass; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { index = ichunk[i]-1; if (index < 0) continue; @@ -133,7 +133,7 @@ void ComputeInertiaChunk::compute_array() MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { comall[i][0] /= masstotal[i]; comall[i][1] /= masstotal[i]; diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h index 8608b352b1..bf42bb66f3 100644 --- a/src/compute_inertia_chunk.h +++ b/src/compute_inertia_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_ke.h b/src/compute_ke.h index fb5bf427df..6561146d29 100644 --- a/src/compute_ke.h +++ b/src/compute_ke.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_ke_atom.h b/src/compute_ke_atom.h index a8fae9918d..9444aec7f6 100644 --- a/src/compute_ke_atom.h +++ b/src/compute_ke_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_msd.h b/src/compute_msd.h index 63abf4c4eb..3022369256 100644 --- a/src/compute_msd.h +++ b/src/compute_msd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h index 216fde33bc..657cf45ab4 100644 --- a/src/compute_msd_chunk.h +++ b/src/compute_msd_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp index da3b482341..9b81d1f19e 100644 --- a/src/compute_omega_chunk.cpp +++ b/src/compute_omega_chunk.cpp @@ -108,7 +108,7 @@ void ComputeOmegaChunk::compute_array() // zero local per-chunk values - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { massproc[i] = 0.0; com[i][0] = com[i][1] = com[i][2] = 0.0; for (j = 0; j < 6; j++) inertia[i][j] = 0.0; @@ -126,7 +126,7 @@ void ComputeOmegaChunk::compute_array() double *rmass = atom->rmass; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { index = ichunk[i]-1; if (index < 0) continue; @@ -142,7 +142,7 @@ void ComputeOmegaChunk::compute_array() MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { comall[i][0] /= masstotal[i]; comall[i][1] /= masstotal[i]; diff --git a/src/compute_omega_chunk.h b/src/compute_omega_chunk.h index 01fceb178e..ae4fb9d682 100644 --- a/src/compute_omega_chunk.h +++ b/src/compute_omega_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 8a836a97b8..98b8b7cb80 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -308,7 +308,7 @@ void ComputeOrientOrderAtom::compute_peratom() // if not nnn neighbors, order parameter = 0; if ((ncount == 0) || (ncount < nnn)) { - for (int jj = 0; jj < ncol; jj++) + for (jj = 0; jj < ncol; jj++) qn[jj] = 0.0; continue; } diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index 4fc122c5c8..7ddc45253a 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pair.h b/src/compute_pair.h index 57d52a5bab..565b25c84d 100644 --- a/src/compute_pair.h +++ b/src/compute_pair.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pair_local.h b/src/compute_pair_local.h index 3bd1dccd1a..e23cd2e67a 100644 --- a/src/compute_pair_local.h +++ b/src/compute_pair_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pe.h b/src/compute_pe.h index 4048166939..21c0eaaebc 100644 --- a/src/compute_pe.h +++ b/src/compute_pe.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h index 924399e867..781aeecc0f 100644 --- a/src/compute_pe_atom.h +++ b/src/compute_pe_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pressure.h b/src/compute_pressure.h index 235ccbe1eb..fc67b1b699 100644 --- a/src/compute_pressure.h +++ b/src/compute_pressure.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index cab9d3ea1b..dc2bf92817 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h index 48211ec91b..aef41ce719 100644 --- a/src/compute_property_chunk.h +++ b/src/compute_property_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_local.h b/src/compute_property_local.h index 855fb9d3e9..085e2e1f7a 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_rdf.h b/src/compute_rdf.h index 85f6ce6ad2..f1cbc0e512 100644 --- a/src/compute_rdf.h +++ b/src/compute_rdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce.h b/src/compute_reduce.h index 53568ac942..09a83ace11 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce_chunk.h b/src/compute_reduce_chunk.h index 525bb0c7a7..886dc61542 100644 --- a/src/compute_reduce_chunk.h +++ b/src/compute_reduce_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp index 626a681bbd..0a8526bb8f 100644 --- a/src/compute_reduce_region.cpp +++ b/src/compute_reduce_region.cpp @@ -109,18 +109,16 @@ double ComputeReduceRegion::compute_one(int m, int flag) if (j == 0) { double *compute_vector = compute->vector_atom; - int n = nlocal; if (flag < 0) { - for (i = 0; i < n; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) combine(one,compute_vector[i],i); } else one = compute_vector[flag]; } else { double **compute_array = compute->array_atom; - int n = nlocal; int jm1 = j - 1; if (flag < 0) { - for (i = 0; i < n; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) combine(one,compute_array[i][jm1],i); } else one = compute_array[flag][jm1]; @@ -134,17 +132,15 @@ double ComputeReduceRegion::compute_one(int m, int flag) if (j == 0) { double *compute_vector = compute->vector_local; - int n = compute->size_local_rows; if (flag < 0) - for (i = 0; i < n; i++) + for (i = 0; i < compute->size_local_rows; i++) combine(one,compute_vector[i],i); else one = compute_vector[flag]; } else { double **compute_array = compute->array_local; - int n = compute->size_local_rows; int jm1 = j - 1; if (flag < 0) - for (i = 0; i < n; i++) + for (i = 0; i < compute->size_local_rows; i++) combine(one,compute_array[i][jm1],i); else one = compute_array[flag][jm1]; } @@ -161,9 +157,8 @@ double ComputeReduceRegion::compute_one(int m, int flag) if (flavor[m] == PERATOM) { if (j == 0) { double *fix_vector = fix->vector_atom; - int n = nlocal; if (flag < 0) { - for (i = 0; i < n; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) combine(one,fix_vector[i],i); } else one = fix_vector[flag]; @@ -180,17 +175,15 @@ double ComputeReduceRegion::compute_one(int m, int flag) } else if (flavor[m] == LOCAL) { if (j == 0) { double *fix_vector = fix->vector_local; - int n = fix->size_local_rows; if (flag < 0) - for (i = 0; i < n; i++) + for (i = 0; i < fix->size_local_rows; i++) combine(one,fix_vector[i],i); else one = fix_vector[flag]; } else { double **fix_array = fix->array_local; - int n = fix->size_local_rows; int jm1 = j - 1; if (flag < 0) - for (i = 0; i < n; i++) + for (i = 0; i < fix->size_local_rows; i++) combine(one,fix_array[i][jm1],i); else one = fix_array[flag][jm1]; } diff --git a/src/compute_reduce_region.h b/src/compute_reduce_region.h index 2c86cfd782..02f58b7424 100644 --- a/src/compute_reduce_region.h +++ b/src/compute_reduce_region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_slice.h b/src/compute_slice.h index 8cc0f9896d..3ffc5d52b5 100644 --- a/src/compute_slice.h +++ b/src/compute_slice.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h index f470a59031..b22b021f69 100644 --- a/src/compute_stress_atom.h +++ b/src/compute_stress_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp.h b/src/compute_temp.h index 1550ae7a99..520c7e5027 100644 --- a/src/compute_temp.h +++ b/src/compute_temp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index 31f955fcb5..4ae0cc37c8 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -438,7 +438,7 @@ void ComputeTempChunk::vcm_compute() int *ichunk = cchunk->ichunk; - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { vcm[i][0] = vcm[i][1] = vcm[i][2] = 0.0; massproc[i] = 0.0; } @@ -487,7 +487,7 @@ void ComputeTempChunk::temperature(int icol) // zero local per-chunk values - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { count[i] = 0; sum[i] = 0.0; } @@ -560,7 +560,7 @@ void ComputeTempChunk::temperature(int icol) double mvv2e = force->mvv2e; double boltz = force->boltz; - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { dof = cdof + adof*countall[i]; if (dof > 0.0) tfactor = mvv2e / (dof * boltz); else tfactor = 0.0; diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h index d47d6d79ec..ac3c76b660 100644 --- a/src/compute_temp_chunk.h +++ b/src/compute_temp_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h index 67bbdc39a9..95c3d41b7b 100644 --- a/src/compute_temp_com.h +++ b/src/compute_temp_com.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h index 030294e1c8..836a858a70 100644 --- a/src/compute_temp_deform.h +++ b/src/compute_temp_deform.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h index 62641d4799..d4a6e78352 100644 --- a/src/compute_temp_partial.h +++ b/src/compute_temp_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp index 6938560359..11fe72440f 100644 --- a/src/compute_temp_profile.cpp +++ b/src/compute_temp_profile.cpp @@ -313,7 +313,7 @@ void ComputeTempProfile::compute_array() for (i = 0; i < nbins; i++) tbin[i] = 0.0; - for (int i = 0; i < nlocal; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { ibin = bin[i]; if (xflag) vthermal[0] = v[i][0] - binave[ibin][ivx]; diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index f0c07bbd48..d82fbd780e 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h index ab888ec31d..cebf73c001 100644 --- a/src/compute_temp_ramp.h +++ b/src/compute_temp_ramp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h index fd494ab8d1..a7cc343a91 100644 --- a/src/compute_temp_region.h +++ b/src/compute_temp_region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index b8ac7cf566..5cd7dce43a 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -135,8 +135,8 @@ void ComputeTempSphere::dof_compute() // user should correct this via compute_modify if needed double *radius = atom->radius; - int *mask = atom->mask; - int nlocal = atom->nlocal; + const int *mask = atom->mask; + const int nlocal = atom->nlocal; count = 0; if (domain->dimension == 3) { @@ -170,9 +170,6 @@ void ComputeTempSphere::dof_compute() if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms_temp; } else if (tempbias == 2) { - int *mask = atom->mask; - int nlocal = atom->nlocal; - tbias->dof_remove_pre(); count = 0; diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h index c15e02ffbb..2bd6553033 100644 --- a/src/compute_temp_sphere.h +++ b/src/compute_temp_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index 9aea024114..158bf178e8 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -100,7 +100,7 @@ void ComputeTorqueChunk::compute_array() // zero local per-chunk values - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { massproc[i] = 0.0; com[i][0] = com[i][1] = com[i][2] = 0.0; torque[i][0] = torque[i][1] = torque[i][2] = 0.0; @@ -116,7 +116,7 @@ void ComputeTorqueChunk::compute_array() double *rmass = atom->rmass; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { index = ichunk[i]-1; if (index < 0) continue; @@ -132,7 +132,7 @@ void ComputeTorqueChunk::compute_array() MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); - for (int i = 0; i < nchunk; i++) { + for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { comall[i][0] /= masstotal[i]; comall[i][1] /= masstotal[i]; diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h index 9e035570ee..e05be3b578 100644 --- a/src/compute_torque_chunk.h +++ b/src/compute_torque_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_vacf.h b/src/compute_vacf.h index 6fa013803c..4e1ed0c858 100644 --- a/src/compute_vacf.h +++ b/src/compute_vacf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h index 7096dec462..eeaf017502 100644 --- a/src/compute_vcm_chunk.h +++ b/src/compute_vcm_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_atoms.h b/src/create_atoms.h index deb155b96a..0d3ba58721 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 8598c1ca6e..1e77778cd5 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -310,7 +310,7 @@ void CreateBonds::many() // recount bonds bigint nbonds = 0; - for (int i = 0; i < nlocal; i++) nbonds += num_bond[i]; + for (i = 0; i < nlocal; i++) nbonds += num_bond[i]; MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world); if (!force->newton_bond) atom->nbonds /= 2; diff --git a/src/create_bonds.h b/src/create_bonds.h index d2d50c86c6..b39ed00832 100644 --- a/src/create_bonds.h +++ b/src/create_bonds.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_box.h b/src/create_box.h index 26a2be6fe1..2d9eb10f26 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/delete_atoms.h b/src/delete_atoms.h index 5ff1d12f65..f6e889fd80 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/delete_bonds.h b/src/delete_bonds.h index 5c56a67f68..563da5057a 100644 --- a/src/delete_bonds.h +++ b/src/delete_bonds.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/deprecated.h b/src/deprecated.h index d5997d7199..42d8cca42f 100644 --- a/src/deprecated.h +++ b/src/deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral.h b/src/dihedral.h index c7fd459f1e..000fd2daba 100644 --- a/src/dihedral.h +++ b/src/dihedral.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_deprecated.h b/src/dihedral_deprecated.h index 216791f623..8aa95d4525 100644 --- a/src/dihedral_deprecated.h +++ b/src/dihedral_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp index c30c0705f6..caebd2a079 100644 --- a/src/dihedral_hybrid.cpp +++ b/src/dihedral_hybrid.cpp @@ -177,9 +177,9 @@ void DihedralHybrid::settings(int narg, char **arg) // delete old lists, since cannot just change settings if (nstyles) { - for (int i = 0; i < nstyles; i++) delete styles[i]; + for (i = 0; i < nstyles; i++) delete styles[i]; delete [] styles; - for (int i = 0; i < nstyles; i++) delete [] keywords[i]; + for (i = 0; i < nstyles; i++) delete [] keywords[i]; delete [] keywords; } @@ -188,7 +188,7 @@ void DihedralHybrid::settings(int narg, char **arg) memory->destroy(map); delete [] ndihedrallist; delete [] maxdihedral; - for (int i = 0; i < nstyles; i++) + for (i = 0; i < nstyles; i++) memory->destroy(dihedrallist[i]); delete [] dihedrallist; } diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h index 2804060af4..6904e8ecbe 100644 --- a/src/dihedral_hybrid.h +++ b/src/dihedral_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_zero.h b/src/dihedral_zero.h index e97f8f6641..4609ba60d9 100644 --- a/src/dihedral_zero.h +++ b/src/dihedral_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/displace_atoms.h b/src/displace_atoms.h index c2c2e8306f..fecbc0ade3 100644 --- a/src/displace_atoms.h +++ b/src/displace_atoms.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/domain.h b/src/domain.h index 5009a67d28..89b326f83b 100644 --- a/src/domain.h +++ b/src/domain.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump.h b/src/dump.h index fb6627a2b3..351365fa0e 100644 --- a/src/dump.h +++ b/src/dump.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_atom.h b/src/dump_atom.h index 47c2e0699b..5d95cff7b9 100644 --- a/src/dump_atom.h +++ b/src/dump_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_cfg.h b/src/dump_cfg.h index 3a51bc8dd6..f42cbf4611 100644 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 53094849ac..2e752d7f31 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -316,33 +316,29 @@ void DumpCustom::init_style() // find current ptr for each compute,fix,variable // check that fix frequency is acceptable - int icompute; - for (int i = 0; i < ncompute; i++) { - icompute = modify->find_compute(id_compute[i]); + for (i = 0; i < ncompute; i++) { + int icompute = modify->find_compute(id_compute[i]); if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID"); compute[i] = modify->compute[icompute]; } - int ifix; - for (int i = 0; i < nfix; i++) { - ifix = modify->find_fix(id_fix[i]); + for (i = 0; i < nfix; i++) { + int ifix = modify->find_fix(id_fix[i]); if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID"); fix[i] = modify->fix[ifix]; if (nevery % modify->fix[ifix]->peratom_freq) error->all(FLERR,"Dump custom and fix not computed at compatible times"); } - int ivariable; - for (int i = 0; i < nvariable; i++) { - ivariable = input->variable->find(id_variable[i]); + for (i = 0; i < nvariable; i++) { + int ivariable = input->variable->find(id_variable[i]); if (ivariable < 0) error->all(FLERR,"Could not find dump custom variable name"); variable[i] = ivariable; } - int icustom; - for (int i = 0; i < ncustom; i++) { - icustom = atom->find_custom(id_custom[i],flag_custom[i]); + for (i = 0; i < ncustom; i++) { + int icustom = atom->find_custom(id_custom[i],flag_custom[i]); if (icustom < 0) error->all(FLERR,"Could not find custom per-atom property ID"); } @@ -546,7 +542,7 @@ int DumpCustom::count() // grow choose and variable vbuf arrays if needed - int nlocal = atom->nlocal; + const int nlocal = atom->nlocal; if (atom->nmax > maxlocal) { maxlocal = atom->nmax; @@ -620,7 +616,6 @@ int DumpCustom::count() double *values; double value; int nstride,lastflag; - int nlocal = atom->nlocal; for (int ithresh = 0; ithresh < nthresh; ithresh++) { @@ -1536,7 +1531,6 @@ int DumpCustom::parse_fields(int narg, char **arg) default: return iarg; - break; } } } diff --git a/src/dump_custom.h b/src/dump_custom.h index 2677f21dae..f8890c036a 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_dcd.h b/src/dump_dcd.h index 3f59490b11..7b32b8f17c 100644 --- a/src/dump_dcd.h +++ b/src/dump_dcd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_deprecated.h b/src/dump_deprecated.h index 51235ba4e4..7b2f35728f 100644 --- a/src/dump_deprecated.h +++ b/src/dump_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_image.cpp b/src/dump_image.cpp index 69ebad9c52..c5dd7b455a 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -1042,7 +1042,7 @@ void DumpImage::create_image() // render outline of my sub-box, orthogonal or triclinic if (subboxflag) { - double diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo); + diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo); if (domain->dimension == 3) diameter = MIN(diameter,boxzhi-boxzlo); diameter *= subboxdiam; @@ -1072,7 +1072,7 @@ void DumpImage::create_image() // render outline of simulation box, orthogonal or triclinic if (boxflag) { - double diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo); + diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo); if (domain->dimension == 3) diameter = MIN(diameter,boxzhi-boxzlo); diameter *= boxdiam; @@ -1100,7 +1100,7 @@ void DumpImage::create_image() // offset by 10% of box size and scale by axeslen if (axesflag) { - double diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo); + diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo); if (domain->dimension == 3) diameter = MIN(diameter,boxzhi-boxzlo); diameter *= axesdiam; @@ -1244,7 +1244,7 @@ int DumpImage::modify_param(int narg, char **arg) else error->all(FLERR,"Illegal dump_modify command"); int nentry = utils::inumeric(FLERR,arg[5],false,lmp); if (nentry < 1) error->all(FLERR,"Illegal dump_modify command"); - int n = 6 + factor*nentry; + n = 6 + factor*nentry; if (narg < n) error->all(FLERR,"Illegal dump_modify command"); int flag = image->map_reset(0,n-1,&arg[1]); if (flag) error->all(FLERR,"Illegal dump_modify command"); diff --git a/src/dump_image.h b/src/dump_image.h index fb560e252d..528aa9a8f7 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 0f8d139f66..66f9bdb150 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -197,16 +197,14 @@ void DumpLocal::init_style() // find current ptr for each compute,fix,variable // check that fix frequency is acceptable - int icompute; - for (int i = 0; i < ncompute; i++) { - icompute = modify->find_compute(id_compute[i]); + for (i = 0; i < ncompute; i++) { + int icompute = modify->find_compute(id_compute[i]); if (icompute < 0) error->all(FLERR,"Could not find dump local compute ID"); compute[i] = modify->compute[icompute]; } - int ifix; - for (int i = 0; i < nfix; i++) { - ifix = modify->find_fix(id_fix[i]); + for (i = 0; i < nfix; i++) { + int ifix = modify->find_fix(id_fix[i]); if (ifix < 0) error->all(FLERR,"Could not find dump local fix ID"); fix[i] = modify->fix[ifix]; if (nevery % modify->fix[ifix]->local_freq) @@ -332,14 +330,14 @@ int DumpLocal::count() nmine = -1; - for (int i = 0; i < ncompute; i++) { + for (i = 0; i < ncompute; i++) { if (nmine < 0) nmine = compute[i]->size_local_rows; else if (nmine != compute[i]->size_local_rows) error->one(FLERR, "Dump local count is not consistent across input fields"); } - for (int i = 0; i < nfix; i++) { + for (i = 0; i < nfix; i++) { if (nmine < 0) nmine = fix[i]->size_local_rows; else if (nmine != fix[i]->size_local_rows) error->one(FLERR, diff --git a/src/dump_local.h b/src/dump_local.h index 80f0692bb0..470f37a99c 100644 --- a/src/dump_local.h +++ b/src/dump_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_movie.h b/src/dump_movie.h index 78c05bdef4..e65d11cbc4 100644 --- a/src/dump_movie.h +++ b/src/dump_movie.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_xyz.h b/src/dump_xyz.h index 80719f6a84..1733ce3c48 100644 --- a/src/dump_xyz.h +++ b/src/dump_xyz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/error.h b/src/error.h index 36b36669a4..85e255f24f 100644 --- a/src/error.h +++ b/src/error.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/exceptions.h b/src/exceptions.h index db17a6526a..53d49b6fde 100644 --- a/src/exceptions.h +++ b/src/exceptions.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/file_writer.h b/src/file_writer.h index 02eef6ad70..f9b4abcb59 100644 --- a/src/file_writer.h +++ b/src/file_writer.h @@ -1,7 +1,6 @@ - /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/finish.h b/src/finish.h index dc69d41eb8..08ee4e571a 100644 --- a/src/finish.h +++ b/src/finish.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix.h b/src/fix.h index 31add74ee4..c8e5d0900e 100644 --- a/src/fix.h +++ b/src/fix.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 51fdb16d5d..7db16badc9 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -302,7 +302,7 @@ void FixAdapt::init() // allow a dynamic group only if ATOM attribute not used if (group->dynamic[igroup]) - for (int i = 0; i < nadapt; i++) + for (i = 0; i < nadapt; i++) if (adapt[i].which == ATOM) error->all(FLERR,"Cannot use dynamic group with fix adapt atom"); diff --git a/src/fix_adapt.h b/src/fix_adapt.h index 1872e8b3a0..18e1837160 100644 --- a/src/fix_adapt.h +++ b/src/fix_adapt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_addforce.h b/src/fix_addforce.h index f06ed5ed4c..da7890bf6e 100644 --- a/src/fix_addforce.h +++ b/src/fix_addforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index 42aa282d53..a24da0878e 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 87f1bf8b4c..16e1bbc001 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -488,7 +488,7 @@ void FixAveChunk::init() for (int m = 0; m < nvalues; m++) { if (which[m] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[m]); + icompute = modify->find_compute(ids[m]); if (icompute < 0) error->all(FLERR,"Compute ID for fix ave/chunk does not exist"); value2index[m] = icompute; @@ -984,7 +984,6 @@ void FixAveChunk::end_of_step() } } } else { - int j; if (ncoord == 0) { for (m = 0; m < nchunk; m++) { fprintf(fp," %d %d %g",m+1,chunkID[m],count_total[m]/normcount); diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index debab13165..09424f21c7 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 05fd6b6576..3a44ed141a 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index 35bdfcfa7f..52c42a52e7 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_histo_weight.h b/src/fix_ave_histo_weight.h index 6ec3ba5721..f7b54204bb 100644 --- a/src/fix_ave_histo_weight.h +++ b/src/fix_ave_histo_weight.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 2a6e769799..a434a6990f 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -723,7 +723,6 @@ void FixAveTime::invoke_vector(bigint ntimestep) allocate_arrays(); } - bigint ntimestep = update->ntimestep; int lockforever_flag = 0; for (i = 0; i < nvalues; i++) { if (!varlen[i] || which[i] != ArgInfo::COMPUTE) continue; diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index 01228f9e55..a1658e0037 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_aveforce.h b/src/fix_aveforce.h index a6228be7df..0c6c28224f 100644 --- a/src/fix_aveforce.h +++ b/src/fix_aveforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_balance.h b/src/fix_balance.h index 76cbea258a..588ce9892f 100644 --- a/src/fix_balance.h +++ b/src/fix_balance.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h index 874fa169b0..19fa2f8db5 100644 --- a/src/fix_box_relax.h +++ b/src/fix_box_relax.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_controller.h b/src/fix_controller.h index 7431cb16d2..1c98b3bbf9 100644 --- a/src/fix_controller.h +++ b/src/fix_controller.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index b3e5722ee1..2624b30181 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -714,7 +714,7 @@ void FixDeform::end_of_step() // set new box size for VOLUME dims that are linked to other dims // NOTE: still need to set h_rate for these dims - for (int i = 0; i < 3; i++) { + for (i = 0; i < 3; i++) { if (set[i].style != VOLUME) continue; if (set[i].substyle == ONE_FROM_ONE) { diff --git a/src/fix_deform.h b/src/fix_deform.h index 7f70c3a3d2..ebec11a57a 100644 --- a/src/fix_deform.h +++ b/src/fix_deform.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_deprecated.h b/src/fix_deprecated.h index a7267be04b..aa2bcad6c2 100644 --- a/src/fix_deprecated.h +++ b/src/fix_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_drag.h b/src/fix_drag.h index fa444a4b35..ff4bae1a66 100644 --- a/src/fix_drag.h +++ b/src/fix_drag.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h index 6df6913895..54638d32aa 100644 --- a/src/fix_dt_reset.h +++ b/src/fix_dt_reset.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_dummy.h b/src/fix_dummy.h index ea8ce97c3a..485d676bb5 100644 --- a/src/fix_dummy.h +++ b/src/fix_dummy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h index a3f79309dc..6cb0dada35 100644 --- a/src/fix_enforce2d.h +++ b/src/fix_enforce2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_external.h b/src/fix_external.h index 1485e0a60b..33da5ea526 100644 --- a/src/fix_external.h +++ b/src/fix_external.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_gravity.h b/src/fix_gravity.h index ba6a61ee0d..f1b1995ae4 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_group.h b/src/fix_group.h index f3fecac316..9e2dd370bc 100644 --- a/src/fix_group.h +++ b/src/fix_group.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_halt.h b/src/fix_halt.h index ae1b8aeda7..67f8be6d3c 100644 --- a/src/fix_halt.h +++ b/src/fix_halt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp index 920d06dc49..14f2cceca2 100644 --- a/src/fix_heat.cpp +++ b/src/fix_heat.cpp @@ -213,7 +213,7 @@ void FixHeat::end_of_step() v[i][2] = scale*v[i][2] - vsub[2]; } } else { - for (int i = 0; i < nlocal; i++) + for (i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { v[i][0] = scale*v[i][0] - vsub[0]; v[i][1] = scale*v[i][1] - vsub[1]; diff --git a/src/fix_heat.h b/src/fix_heat.h index a5064c5947..31594e7de9 100644 --- a/src/fix_heat.h +++ b/src/fix_heat.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_indent.h b/src/fix_indent.h index c3a8882734..9cf833cb54 100644 --- a/src/fix_indent.h +++ b/src/fix_indent.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 868b71a44d..8d787fcd86 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_lineforce.h b/src/fix_lineforce.h index 80e1cd2961..0d56743047 100644 --- a/src/fix_lineforce.h +++ b/src/fix_lineforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_minimize.h b/src/fix_minimize.h index 615eb6a095..6b9aaa7936 100644 --- a/src/fix_minimize.h +++ b/src/fix_minimize.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_momentum.cpp b/src/fix_momentum.cpp index da86473e61..509da7d0fd 100644 --- a/src/fix_momentum.cpp +++ b/src/fix_momentum.cpp @@ -95,8 +95,11 @@ void FixMomentum::init() void FixMomentum::end_of_step() { + double **x = atom->x; double **v = atom->v; int *mask = atom->mask; + imageint *image = atom->image; + const int nlocal = atom->nlocal; double ekin_old,ekin_new; ekin_old = ekin_new = 0.0; @@ -157,12 +160,6 @@ void FixMomentum::end_of_step() // vnew_i = v_i - w x r_i // must use unwrapped coords to compute r_i correctly - double **x = atom->x; - double **v = atom->v; - int *mask = atom->mask; - imageint *image = atom->image; - int nlocal = atom->nlocal; - double dx,dy,dz; double unwrap[3]; diff --git a/src/fix_momentum.h b/src/fix_momentum.h index 6e17f75a7f..1c0de195d4 100644 --- a/src/fix_momentum.h +++ b/src/fix_momentum.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_move.h b/src/fix_move.h index 740b051be0..67b50ec3fa 100644 --- a/src/fix_move.h +++ b/src/fix_move.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index 2cbdcef97a..57391cfa9a 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index d95763f06b..e8b58a6152 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -1092,7 +1092,7 @@ void FixNH::remap() // omega is not used, except for book-keeping - for (int i = 0; i < 6; i++) omega[i] += dto*omega_dot[i]; + for (i = 0; i < 6; i++) omega[i] += dto*omega_dot[i]; // convert pertinent atoms and rigid bodies to lamda coords @@ -1781,7 +1781,7 @@ void FixNH::nhc_temp_integrate() if (eta_mass_flag) { eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq); - for (int ich = 1; ich < mtchain; ich++) + for (ich = 1; ich < mtchain; ich++) eta_mass[ich] = boltz * t_target / (t_freq*t_freq); } @@ -1853,12 +1853,12 @@ void FixNH::nhc_press_integrate() if (omega_mass_flag) { double nkt = (atom->natoms + 1) * kt; - for (int i = 0; i < 3; i++) + for (i = 0; i < 3; i++) if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); if (pstyle == TRICLINIC) { - for (int i = 3; i < 6; i++) + for (i = 3; i < 6; i++) if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); } } @@ -1866,9 +1866,9 @@ void FixNH::nhc_press_integrate() if (etap_mass_flag) { if (mpchain) { etap_mass[0] = boltz * t_target / (p_freq_max*p_freq_max); - for (int ich = 1; ich < mpchain; ich++) + for (ich = 1; ich < mpchain; ich++) etap_mass[ich] = boltz * t_target / (p_freq_max*p_freq_max); - for (int ich = 1; ich < mpchain; ich++) + for (ich = 1; ich < mpchain; ich++) etap_dotdot[ich] = (etap_mass[ich-1]*etap_dot[ich-1]*etap_dot[ich-1] - boltz * t_target) / etap_mass[ich]; diff --git a/src/fix_nh.h b/src/fix_nh.h index f137ecbe55..f784afefd8 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nh_sphere.h b/src/fix_nh_sphere.h index 2e0394064e..a4710f2691 100644 --- a/src/fix_nh_sphere.h +++ b/src/fix_nh_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nph.h b/src/fix_nph.h index 45b93c7422..eb20844a1b 100644 --- a/src/fix_nph.h +++ b/src/fix_nph.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nph_sphere.h b/src/fix_nph_sphere.h index 50000446f2..5bfa68b2fc 100644 --- a/src/fix_nph_sphere.h +++ b/src/fix_nph_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_npt.h b/src/fix_npt.h index ea2db9dd26..137c44e8bc 100644 --- a/src/fix_npt.h +++ b/src/fix_npt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_npt_sphere.h b/src/fix_npt_sphere.h index 7481130afe..4d49399cff 100644 --- a/src/fix_npt_sphere.h +++ b/src/fix_npt_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index e4a2d06afd..e00edf3ee2 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve.h b/src/fix_nve.h index f4f3c4d4b7..b453c0d2b1 100644 --- a/src/fix_nve.h +++ b/src/fix_nve.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index aefececd72..5b69d1532c 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_noforce.h b/src/fix_nve_noforce.h index 1eacb2b1c2..da4e8c5246 100644 --- a/src/fix_nve_noforce.h +++ b/src/fix_nve_noforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h index 777360081a..bbd2245b99 100644 --- a/src/fix_nve_sphere.h +++ b/src/fix_nve_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt.h b/src/fix_nvt.h index 4903312f8d..ec5707e4ea 100644 --- a/src/fix_nvt.h +++ b/src/fix_nvt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt_sphere.h b/src/fix_nvt_sphere.h index f1fecc92bf..0c34f89186 100644 --- a/src/fix_nvt_sphere.h +++ b/src/fix_nvt_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_planeforce.h b/src/fix_planeforce.h index f507d8465a..f0c3fa3de6 100644 --- a/src/fix_planeforce.h +++ b/src/fix_planeforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h index 79516ff6bc..1849957c6b 100644 --- a/src/fix_press_berendsen.h +++ b/src/fix_press_berendsen.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_print.h b/src/fix_print.h index 7b5eaa2b62..c806e50385 100644 --- a/src/fix_print.h +++ b/src/fix_print.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index 9e0236f61e..68ca40d41e 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_read_restart.h b/src/fix_read_restart.h index 963cde9771..f33d08680a 100644 --- a/src/fix_read_restart.h +++ b/src/fix_read_restart.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_recenter.h b/src/fix_recenter.h index ff6c5e4212..6f0f3f9e13 100644 --- a/src/fix_recenter.h +++ b/src/fix_recenter.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_respa.h b/src/fix_respa.h index 96b5b5531b..62788ea187 100644 --- a/src/fix_respa.h +++ b/src/fix_respa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_restrain.h b/src/fix_restrain.h index fa78f676e3..63f64ba4bf 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_setforce.h b/src/fix_setforce.h index eefae562a3..9b479b6cf0 100644 --- a/src/fix_setforce.h +++ b/src/fix_setforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring.h b/src/fix_spring.h index 1bb551068b..8373dc80b4 100644 --- a/src/fix_spring.h +++ b/src/fix_spring.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_chunk.h b/src/fix_spring_chunk.h index 2955d4b67d..87d798e7f9 100644 --- a/src/fix_spring_chunk.h +++ b/src/fix_spring_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_rg.h b/src/fix_spring_rg.h index a46df0fa75..a19a852d80 100644 --- a/src/fix_spring_rg.h +++ b/src/fix_spring_rg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_self.h b/src/fix_spring_self.h index 0e5ddda127..a4ad306e8d 100644 --- a/src/fix_spring_self.h +++ b/src/fix_spring_self.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store.h b/src/fix_store.h index 437c14f0f7..ce0055147a 100644 --- a/src/fix_store.h +++ b/src/fix_store.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store_force.h b/src/fix_store_force.h index bcbb75a7c8..197fa19c2c 100644 --- a/src/fix_store_force.h +++ b/src/fix_store_force.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store_state.h b/src/fix_store_state.h index 6397f16ef7..8deb407408 100644 --- a/src/fix_store_state.h +++ b/src/fix_store_state.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h index 5657b0fd97..625408b1b9 100644 --- a/src/fix_temp_berendsen.h +++ b/src/fix_temp_berendsen.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_csld.h b/src/fix_temp_csld.h index 8937ad43db..d4e5f206d7 100644 --- a/src/fix_temp_csld.h +++ b/src/fix_temp_csld.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h index 44d6630525..da61789f6c 100644 --- a/src/fix_temp_csvr.h +++ b/src/fix_temp_csvr.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h index b90ca905cb..3f2f0ac174 100644 --- a/src/fix_temp_rescale.h +++ b/src/fix_temp_rescale.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_tmd.h b/src/fix_tmd.h index f23a64a027..c1151734d7 100644 --- a/src/fix_tmd.h +++ b/src/fix_tmd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_vector.h b/src/fix_vector.h index ff962b235b..8859870b71 100644 --- a/src/fix_vector.h +++ b/src/fix_vector.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_viscous.h b/src/fix_viscous.h index 7d42a66cba..7ce58c1c86 100644 --- a/src/fix_viscous.h +++ b/src/fix_viscous.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall.h b/src/fix_wall.h index b2bdc2e27c..680fb50eb7 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_harmonic.h b/src/fix_wall_harmonic.h index b9efea7400..32a458c1ba 100644 --- a/src/fix_wall_harmonic.h +++ b/src/fix_wall_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj1043.h b/src/fix_wall_lj1043.h index a7fdf5ae18..502fac293d 100644 --- a/src/fix_wall_lj1043.h +++ b/src/fix_wall_lj1043.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj126.h b/src/fix_wall_lj126.h index a91ebf6f20..8f833fa077 100644 --- a/src/fix_wall_lj126.h +++ b/src/fix_wall_lj126.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index 3763a02910..1942464997 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h index a7359e9cde..1106ee85be 100644 --- a/src/fix_wall_morse.h +++ b/src/fix_wall_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 5abfb6afcf..409cc984ae 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index 663a12b257..36b19bb2ff 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/force.h b/src/force.h index b087b8e187..e2ad12be97 100644 --- a/src/force.h +++ b/src/force.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/group.cpp b/src/group.cpp index 4a898106e5..901dccba25 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -494,7 +494,7 @@ void Group::assign(int narg, char **arg) std::string fixcmd = "GROUP_"; fixcmd += fmt::format("{} {} GROUP",names[igroup],arg[2]); - for (int i = 3; i < narg; i++) fixcmd += std::string(" ") + arg[i]; + for (i = 3; i < narg; i++) fixcmd += std::string(" ") + arg[i]; modify->add_fix(fixcmd); // style = static diff --git a/src/group.h b/src/group.h index 37199712c5..17f9b4d564 100644 --- a/src/group.h +++ b/src/group.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/image.h b/src/image.h index 1de455d4bd..5a08430fc9 100644 --- a/src/image.h +++ b/src/image.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance.h b/src/imbalance.h index 6e4971bf49..cd6ad81389 100644 --- a/src/imbalance.h +++ b/src/imbalance.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_group.h b/src/imbalance_group.h index 605706bc55..2eec6eb494 100644 --- a/src/imbalance_group.h +++ b/src/imbalance_group.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_neigh.h b/src/imbalance_neigh.h index c0bb35488e..40dc090030 100644 --- a/src/imbalance_neigh.h +++ b/src/imbalance_neigh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_store.h b/src/imbalance_store.h index 935b0aa0bc..2328c61966 100644 --- a/src/imbalance_store.h +++ b/src/imbalance_store.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_time.h b/src/imbalance_time.h index 9190426965..3617bf1abd 100644 --- a/src/imbalance_time.h +++ b/src/imbalance_time.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_var.h b/src/imbalance_var.h index 2db9a5f170..6c852f00d2 100644 --- a/src/imbalance_var.h +++ b/src/imbalance_var.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper.h b/src/improper.h index 1b3c9b6786..baaaee29e5 100644 --- a/src/improper.h +++ b/src/improper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_deprecated.h b/src/improper_deprecated.h index 04ecfeeb98..6f3e777dcb 100644 --- a/src/improper_deprecated.h +++ b/src/improper_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp index fd5d76049b..23f6633ef2 100644 --- a/src/improper_hybrid.cpp +++ b/src/improper_hybrid.cpp @@ -185,9 +185,9 @@ void ImproperHybrid::settings(int narg, char **arg) // delete old lists, since cannot just change settings if (nstyles) { - for (int i = 0; i < nstyles; i++) delete styles[i]; + for (i = 0; i < nstyles; i++) delete styles[i]; delete [] styles; - for (int i = 0; i < nstyles; i++) delete [] keywords[i]; + for (i = 0; i < nstyles; i++) delete [] keywords[i]; delete [] keywords; } @@ -196,7 +196,7 @@ void ImproperHybrid::settings(int narg, char **arg) memory->destroy(map); delete [] nimproperlist; delete [] maximproper; - for (int i = 0; i < nstyles; i++) + for (i = 0; i < nstyles; i++) memory->destroy(improperlist[i]); delete [] improperlist; } diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h index 3e5423b173..f208a7055e 100644 --- a/src/improper_hybrid.h +++ b/src/improper_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_zero.h b/src/improper_zero.h index 1a70059070..78c560ba13 100644 --- a/src/improper_zero.h +++ b/src/improper_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/info.cpp b/src/info.cpp index f1ee327191..099a4582dc 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -317,57 +317,8 @@ void Info::command(int narg, char **arg) } if (flags & ACCELERATOR) { - fputs("\nAccelerator configuration:\n\n",out); - std::string mesg; - if (has_package("GPU")) { - mesg = "GPU package API:"; - if (has_accelerator_feature("GPU","api","cuda")) mesg += " CUDA"; - if (has_accelerator_feature("GPU","api","hip")) mesg += " HIP"; - if (has_accelerator_feature("GPU","api","opencl")) mesg += " OpenCL"; - mesg += "\nGPU package precision:"; - if (has_accelerator_feature("GPU","precision","single")) mesg += " single"; - if (has_accelerator_feature("GPU","precision","mixed")) mesg += " mixed"; - if (has_accelerator_feature("GPU","precision","double")) mesg += " double"; - mesg += "\n"; - fputs(mesg.c_str(),out); - } - if (has_package("KOKKOS")) { - mesg = "KOKKOS package API:"; - if (has_accelerator_feature("KOKKOS","api","cuda")) mesg += " CUDA"; - if (has_accelerator_feature("KOKKOS","api","hip")) mesg += " HIP"; - if (has_accelerator_feature("KOKKOS","api","sycl")) mesg += " SYCL"; - if (has_accelerator_feature("KOKKOS","api","openmp")) mesg += " OpenMP"; - if (has_accelerator_feature("KOKKOS","api","serial")) mesg += " Serial"; - if (has_accelerator_feature("KOKKOS","api","pthreads")) mesg += " Pthreads"; - mesg += "\nKOKKOS package precision:"; - if (has_accelerator_feature("KOKKOS","precision","single")) mesg += " single"; - if (has_accelerator_feature("KOKKOS","precision","mixed")) mesg += " mixed"; - if (has_accelerator_feature("KOKKOS","precision","double")) mesg += " double"; - mesg += "\n"; - fputs(mesg.c_str(),out); - } - if (has_package("USER-OMP")) { - mesg = "USER-OMP package API:"; - if (has_accelerator_feature("USER-OMP","api","openmp")) mesg += " OpenMP"; - if (has_accelerator_feature("USER-OMP","api","serial")) mesg += " Serial"; - mesg += "\nUSER-OMP package precision:"; - if (has_accelerator_feature("USER-OMP","precision","single")) mesg += " single"; - if (has_accelerator_feature("USER-OMP","precision","mixed")) mesg += " mixed"; - if (has_accelerator_feature("USER-OMP","precision","double")) mesg += " double"; - mesg += "\n"; - fputs(mesg.c_str(),out); - } - if (has_package("USER-INTEL")) { - mesg = "USER-INTEL package API:"; - if (has_accelerator_feature("USER-INTEL","api","phi")) mesg += " Phi"; - if (has_accelerator_feature("USER-INTEL","api","openmp")) mesg += " OpenMP"; - mesg += "\nUSER-INTEL package precision:"; - if (has_accelerator_feature("USER-INTEL","precision","single")) mesg += " single"; - if (has_accelerator_feature("USER-INTEL","precision","mixed")) mesg += " mixed"; - if (has_accelerator_feature("USER-INTEL","precision","double")) mesg += " double"; - mesg += "\n"; - fputs(mesg.c_str(),out); - } + fmt::print(out,"\nAccelerator configuration:\n\n{}", + get_accelerator_info()); } if (flags & MEMORY) { @@ -1318,18 +1269,18 @@ std::string Info::get_os_info() std::string Info::get_compiler_info() { std::string buf; -#if __INTEL_LLVM_COMPILER +#if defined(__INTEL_LLVM_COMPILER) double version = static_cast(__INTEL_LLVM_COMPILER)*0.01; buf = fmt::format("Intel LLVM C++ {:.1f} / {}", version, __VERSION__); -#elif __clang__ +#elif defined(__clang__) buf = fmt::format("Clang C++ {}", __VERSION__); -#elif __PGI +#elif defined(__PGI) buf = fmt::format("PGI C++ {}.{}",__PGIC__,__PGIC_MINOR__); -#elif __INTEL_COMPILER +#elif defined(__INTEL_COMPILER) double version = static_cast(__INTEL_COMPILER)*0.01; buf = fmt::format("Intel Classic C++ {:.2f}.{} / {}", version, __INTEL_COMPILER_UPDATE, __VERSION__); -#elif __GNUC__ +#elif defined(__GNUC__) buf = fmt::format("GNU C++ {}", __VERSION__); #else buf = "(Unknown)"; @@ -1429,6 +1380,57 @@ std::string Info::get_cxx_info() #endif } +std::string Info::get_accelerator_info(const std::string &package) +{ + std::string mesg(""); + if ((package.empty() || (package == "GPU")) && has_package("GPU")) { + mesg += "GPU package API:"; + if (has_accelerator_feature("GPU","api","cuda")) mesg += " CUDA"; + if (has_accelerator_feature("GPU","api","hip")) mesg += " HIP"; + if (has_accelerator_feature("GPU","api","opencl")) mesg += " OpenCL"; + mesg += "\nGPU package precision:"; + if (has_accelerator_feature("GPU","precision","single")) mesg += " single"; + if (has_accelerator_feature("GPU","precision","mixed")) mesg += " mixed"; + if (has_accelerator_feature("GPU","precision","double")) mesg += " double"; + mesg += "\n"; + } + if ((package.empty() || (package == "KOKKOS")) && has_package("KOKKOS")) { + mesg += "KOKKOS package API:"; + if (has_accelerator_feature("KOKKOS","api","cuda")) mesg += " CUDA"; + if (has_accelerator_feature("KOKKOS","api","hip")) mesg += " HIP"; + if (has_accelerator_feature("KOKKOS","api","sycl")) mesg += " SYCL"; + if (has_accelerator_feature("KOKKOS","api","openmp")) mesg += " OpenMP"; + if (has_accelerator_feature("KOKKOS","api","serial")) mesg += " Serial"; + if (has_accelerator_feature("KOKKOS","api","pthreads")) mesg += " Pthreads"; + mesg += "\nKOKKOS package precision:"; + if (has_accelerator_feature("KOKKOS","precision","single")) mesg += " single"; + if (has_accelerator_feature("KOKKOS","precision","mixed")) mesg += " mixed"; + if (has_accelerator_feature("KOKKOS","precision","double")) mesg += " double"; + mesg += "\n"; + } + if ((package.empty() || (package == "USER-OMP")) && has_package("USER-OMP")) { + mesg += "USER-OMP package API:"; + if (has_accelerator_feature("USER-OMP","api","openmp")) mesg += " OpenMP"; + if (has_accelerator_feature("USER-OMP","api","serial")) mesg += " Serial"; + mesg += "\nUSER-OMP package precision:"; + if (has_accelerator_feature("USER-OMP","precision","single")) mesg += " single"; + if (has_accelerator_feature("USER-OMP","precision","mixed")) mesg += " mixed"; + if (has_accelerator_feature("USER-OMP","precision","double")) mesg += " double"; + mesg += "\n"; + } + if ((package.empty() || (package == "USER-INTEL")) && has_package("USER-INTEL")) { + mesg += "USER-INTEL package API:"; + if (has_accelerator_feature("USER-INTEL","api","phi")) mesg += " Phi"; + if (has_accelerator_feature("USER-INTEL","api","openmp")) mesg += " OpenMP"; + mesg += "\nUSER-INTEL package precision:"; + if (has_accelerator_feature("USER-INTEL","precision","single")) mesg += " single"; + if (has_accelerator_feature("USER-INTEL","precision","mixed")) mesg += " mixed"; + if (has_accelerator_feature("USER-INTEL","precision","double")) mesg += " double"; + mesg += "\n"; + } + return mesg; +} + /* ---------------------------------------------------------------------- */ void Info::get_memory_info(double *meminfo) diff --git a/src/info.h b/src/info.h index 386d38c39f..9eb84d9312 100644 --- a/src/info.h +++ b/src/info.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -54,6 +54,7 @@ class Info : public Command { static std::string get_mpi_vendor(); static std::string get_mpi_info(int &, int &); static std::string get_cxx_info(); + static std::string get_accelerator_info(const std::string &pkg=""); void get_memory_info(double *); char **get_variable_names(int &num); diff --git a/src/input.cpp b/src/input.cpp index 04ff4c70da..ebd8b3af2e 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -887,7 +887,7 @@ void Input::ifthenelse() char **commands = new char*[ncommands]; ncommands = 0; for (int i = first; i <= last; i++) { - int n = strlen(arg[i]) + 1; + n = strlen(arg[i]) + 1; if (n == 1) error->all(FLERR,"Illegal if command"); commands[ncommands] = new char[n]; strcpy(commands[ncommands],arg[i]); @@ -940,7 +940,7 @@ void Input::ifthenelse() char **commands = new char*[ncommands]; ncommands = 0; for (int i = first; i <= last; i++) { - int n = strlen(arg[i]) + 1; + n = strlen(arg[i]) + 1; if (n == 1) error->all(FLERR,"Illegal if command"); commands[ncommands] = new char[n]; strcpy(commands[ncommands],arg[i]); diff --git a/src/input.h b/src/input.h index 59be026640..59369ac7cf 100644 --- a/src/input.h +++ b/src/input.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/integrate.h b/src/integrate.h index c9aa92e097..eb4e3107f9 100644 --- a/src/integrate.h +++ b/src/integrate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/irregular.cpp b/src/irregular.cpp index c1c4ff44fb..072209af09 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -891,7 +891,6 @@ int Irregular::create_data_grouped(int n, int *procs, int sortflag) utils::merge_sort(order,nrecv_proc,(void *)proc_recv,compare_standalone); #endif - int j; for (i = 0; i < nrecv_proc; i++) { j = order[i]; proc_recv_ordered[i] = proc_recv[j]; diff --git a/src/irregular.h b/src/irregular.h index c6ea7bc691..1a30cb05e7 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/kspace.h b/src/kspace.h index 4777963d8a..8f081487a6 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/kspace_deprecated.h b/src/kspace_deprecated.h index ca5205b9e3..ff127ea492 100644 --- a/src/kspace_deprecated.h +++ b/src/kspace_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lammps.cpp b/src/lammps.cpp index cb7aaf9182..9e0aa1845d 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1326,6 +1326,9 @@ void LAMMPS::print_config(FILE *fp) std::string infobuf = Info::get_mpi_info(major,minor); fmt::print(fp,"MPI v{}.{}: {}\n\n",major,minor,infobuf); + fmt::print(fp,"Accelerator configuration:\n\n{}\n", + Info::get_accelerator_info()); + fputs("Active compile time flags:\n\n",fp); if (Info::has_gzip_support()) fputs("-DLAMMPS_GZIP\n",fp); if (Info::has_png_support()) fputs("-DLAMMPS_PNG\n",fp); diff --git a/src/lammps.h b/src/lammps.h index 553db6597e..b8e084edba 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lammpsplugin.h b/src/lammpsplugin.h index e544e8bffe..0884ac8f84 100644 --- a/src/lammpsplugin.h +++ b/src/lammpsplugin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lattice.h b/src/lattice.h index 65cba9f3ca..eae97c3506 100644 --- a/src/lattice.h +++ b/src/lattice.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/library.cpp b/src/library.cpp index 6565aa6630..8677b30079 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1952,8 +1952,9 @@ void *lammps_extract_variable(void *handle, const char *name, const char *group) } } END_CAPTURE - +#if defined(LAMMPS_EXCEPTIONS) return nullptr; +#endif } /* ---------------------------------------------------------------------- */ @@ -2207,7 +2208,6 @@ void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, v MPI_INT,lmp->world); } else if (imgunpack) { - int *copy; lmp->memory->create(copy,count*nlocal,"lib/gather:copy"); offset = 0; for (i = 0; i < nlocal; i++) { @@ -3057,7 +3057,6 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d MPI_INT,lmp->world); } else if (imgunpack) { - int *copy; lmp->memory->create(copy,count*nlocal,"lib/gather:copy"); offset = 0; for (i = 0; i < nlocal; i++) { diff --git a/src/library.h b/src/library.h index 8db19f7eb2..4cfaf2ce44 100644 --- a/src/library.h +++ b/src/library.h @@ -1,6 +1,6 @@ /* -*- c -*- ------------------------------------------------------------ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lmppython.cpp b/src/lmppython.cpp index 209cfc1e31..742e912411 100644 --- a/src/lmppython.cpp +++ b/src/lmppython.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #include "lmppython.h" -#if LMP_PYTHON +#if defined(LMP_PYTHON) #include "python_impl.h" #else #include "error.h" @@ -46,7 +46,7 @@ PythonInterface::~PythonInterface() void Python::init() { -#if LMP_PYTHON +#if defined(LMP_PYTHON) if (!impl) impl = new PythonImpl(lmp); #else error->all(FLERR,"Python support missing! Compile with PYTHON package installed!"); @@ -55,7 +55,7 @@ void Python::init() /* ---------------------------------------------------------------------- */ bool Python::is_enabled() const { -#if LMP_PYTHON +#if defined(LMP_PYTHON) return true; #else return false; diff --git a/src/lmppython.h b/src/lmppython.h index 5254acb4e3..57a77628a7 100644 --- a/src/lmppython.h +++ b/src/lmppython.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lmprestart.h b/src/lmprestart.h index ecdd272d81..745a1c45d1 100644 --- a/src/lmprestart.h +++ b/src/lmprestart.h @@ -1,6 +1,6 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lmptype.h b/src/lmptype.h index 3e6f90f58e..3134624004 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lmpwindows.h b/src/lmpwindows.h index 5083f0cbb3..59210f35c3 100644 --- a/src/lmpwindows.h +++ b/src/lmpwindows.h @@ -1,3 +1,16 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, 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 #if !defined(__MINGW32__) #include "erf.h" diff --git a/src/math_const.h b/src/math_const.h index 53a485bf99..6d24b63569 100644 --- a/src/math_const.h +++ b/src/math_const.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_eigen.h b/src/math_eigen.h index 7abf7eb539..4ecc0d6fc9 100644 --- a/src/math_eigen.h +++ b/src/math_eigen.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_eigen_impl.h b/src/math_eigen_impl.h index 98027812dd..26867083f7 100644 --- a/src/math_eigen_impl.h +++ b/src/math_eigen_impl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_extra.cpp b/src/math_extra.cpp index df74ad5be2..59e66242b3 100644 --- a/src/math_extra.cpp +++ b/src/math_extra.cpp @@ -71,8 +71,8 @@ int mldivide3(const double m[3][3], const double *v, double *ans) } for (unsigned j = i+1; j < 3; j++) { - double m = aug[j][i]/aug[i][i]; - for (unsigned k=i+1; k<4; k++) aug[j][k]-=m*aug[i][k]; + double n = aug[j][i]/aug[i][i]; + for (unsigned k=i+1; k<4; k++) aug[j][k]-=n*aug[i][k]; } } diff --git a/src/math_extra.h b/src/math_extra.h index 767ae3f531..90b8f8a686 100644 --- a/src/math_extra.h +++ b/src/math_extra.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_special.h b/src/math_special.h index 59517a2f76..cf435db281 100644 --- a/src/math_special.h +++ b/src/math_special.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/memory.h b/src/memory.h index d85eb64a36..b3ce1aa667 100644 --- a/src/memory.h +++ b/src/memory.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min.h b/src/min.h index 438a775d16..5d94519e5a 100644 --- a/src/min.h +++ b/src/min.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_cg.h b/src/min_cg.h index bf199408e3..269726f803 100644 --- a/src/min_cg.h +++ b/src/min_cg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_fire.h b/src/min_fire.h index 79e5cb7c14..18d64ff310 100644 --- a/src/min_fire.h +++ b/src/min_fire.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_fire_old.h b/src/min_fire_old.h index 5d7afaa627..f46ff463b5 100644 --- a/src/min_fire_old.h +++ b/src/min_fire_old.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_hftn.h b/src/min_hftn.h index 891639e2ac..afdfd005d4 100644 --- a/src/min_hftn.h +++ b/src/min_hftn.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_linesearch.h b/src/min_linesearch.h index 27e34fe6eb..ded5eb9871 100644 --- a/src/min_linesearch.h +++ b/src/min_linesearch.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_quickmin.h b/src/min_quickmin.h index a4766bbcdc..5697b9e5c9 100644 --- a/src/min_quickmin.h +++ b/src/min_quickmin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_sd.h b/src/min_sd.h index 705103b4d2..65fc3cfd8e 100644 --- a/src/min_sd.h +++ b/src/min_sd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/minimize.h b/src/minimize.h index 32d08c5f52..1ea4d3f5ff 100644 --- a/src/minimize.h +++ b/src/minimize.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/modify.h b/src/modify.h index 0f4f7e32d2..c756800b12 100644 --- a/src/modify.h +++ b/src/modify.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/molecule.h b/src/molecule.h index 00b2b123a0..2beab65b4a 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/mpiio.h b/src/mpiio.h index 03c6ff6744..839d748f9f 100644 --- a/src/mpiio.h +++ b/src/mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/my_page.h b/src/my_page.h index 0e4375ed7f..d9617d5213 100644 --- a/src/my_page.h +++ b/src/my_page.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/my_pool_chunk.h b/src/my_pool_chunk.h index a9bcbd3e80..cfd4a9fa7b 100644 --- a/src/my_pool_chunk.h +++ b/src/my_pool_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin.h b/src/nbin.h index 4bfe579514..7bd5414315 100644 --- a/src/nbin.h +++ b/src/nbin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin_standard.h b/src/nbin_standard.h index 14b587c24c..1116653050 100644 --- a/src/nbin_standard.h +++ b/src/nbin_standard.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neigh_list.h b/src/neigh_list.h index ad8e104f2a..88d86aaffd 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neigh_request.h b/src/neigh_request.h index 55fb533171..c58c17b4c5 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neighbor.cpp b/src/neighbor.cpp index ee4226f43e..eb4e89e692 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -513,7 +513,7 @@ void Neighbor::init() // print_pairwise_info() made use of requests // set of NeighLists now stores all needed info - for (int i = 0; i < nrequest; i++) { + for (i = 0; i < nrequest; i++) { delete requests[i]; requests[i] = nullptr; } @@ -2079,7 +2079,7 @@ void Neighbor::build(int topoflag) if (style != Neighbor::NSQ) { if (last_setup_bins < 0) setup_bins(); - for (int i = 0; i < nbin; i++) { + for (i = 0; i < nbin; i++) { neigh_bin[i]->bin_atoms_setup(nall); neigh_bin[i]->bin_atoms(); } diff --git a/src/neighbor.h b/src/neighbor.h index 0babfae9ef..0dd809bcdb 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair.h b/src/npair.h index ec75042302..54132e6685 100644 --- a/src/npair.h +++ b/src/npair.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_copy.h b/src/npair_copy.h index 62467c2d20..2214ad754d 100644 --- a/src/npair_copy.h +++ b/src/npair_copy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin.h b/src/npair_full_bin.h index 6dd9d2d94e..f744a9f227 100644 --- a/src/npair_full_bin.h +++ b/src/npair_full_bin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin_atomonly.h b/src/npair_full_bin_atomonly.h index 804637b51e..6f4e7ce6e2 100644 --- a/src/npair_full_bin_atomonly.h +++ b/src/npair_full_bin_atomonly.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin_ghost.h b/src/npair_full_bin_ghost.h index c7ea139c23..f115875ae0 100644 --- a/src/npair_full_bin_ghost.h +++ b/src/npair_full_bin_ghost.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_multi.h b/src/npair_full_multi.h index 481a673060..0f5079f5e8 100644 --- a/src/npair_full_multi.h +++ b/src/npair_full_multi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_nsq.h b/src/npair_full_nsq.h index 95623d65d4..c6b4fabc83 100644 --- a/src/npair_full_nsq.h +++ b/src/npair_full_nsq.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_nsq_ghost.h b/src/npair_full_nsq_ghost.h index 8489221f8c..16ecb4e0aa 100644 --- a/src/npair_full_nsq_ghost.h +++ b/src/npair_full_nsq_ghost.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_atomonly_newton.h b/src/npair_half_bin_atomonly_newton.h index ad2e955dba..7388fc8674 100644 --- a/src/npair_half_bin_atomonly_newton.h +++ b/src/npair_half_bin_atomonly_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newtoff.h b/src/npair_half_bin_newtoff.h index f6c14d9300..ba10094917 100644 --- a/src/npair_half_bin_newtoff.h +++ b/src/npair_half_bin_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newtoff_ghost.h b/src/npair_half_bin_newtoff_ghost.h index 02c19d469a..b0b1e2dd58 100644 --- a/src/npair_half_bin_newtoff_ghost.h +++ b/src/npair_half_bin_newtoff_ghost.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newton.h b/src/npair_half_bin_newton.h index 57b1267019..b1bec64e6b 100644 --- a/src/npair_half_bin_newton.h +++ b/src/npair_half_bin_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newton_tri.h b/src/npair_half_bin_newton_tri.h index 56c5180cc7..f1fe9a47f7 100644 --- a/src/npair_half_bin_newton_tri.h +++ b/src/npair_half_bin_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newtoff.h b/src/npair_half_multi_newtoff.h index 593e2c1d9d..9341e69fb4 100644 --- a/src/npair_half_multi_newtoff.h +++ b/src/npair_half_multi_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newton.h b/src/npair_half_multi_newton.h index 427b771780..3186781357 100644 --- a/src/npair_half_multi_newton.h +++ b/src/npair_half_multi_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newton_tri.h b/src/npair_half_multi_newton_tri.h index 6fe7577259..d0967af231 100644 --- a/src/npair_half_multi_newton_tri.h +++ b/src/npair_half_multi_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newtoff.h b/src/npair_half_nsq_newtoff.h index 6904d602bd..09d177c503 100644 --- a/src/npair_half_nsq_newtoff.h +++ b/src/npair_half_nsq_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newtoff_ghost.h b/src/npair_half_nsq_newtoff_ghost.h index 75afa9f7f5..2ccf23e586 100644 --- a/src/npair_half_nsq_newtoff_ghost.h +++ b/src/npair_half_nsq_newtoff_ghost.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newton.h b/src/npair_half_nsq_newton.h index 60bd2f89d0..82a786b91e 100644 --- a/src/npair_half_nsq_newton.h +++ b/src/npair_half_nsq_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newtoff.h b/src/npair_half_respa_bin_newtoff.h index fa48f84ad7..afa528ec93 100644 --- a/src/npair_half_respa_bin_newtoff.h +++ b/src/npair_half_respa_bin_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newton.h b/src/npair_half_respa_bin_newton.h index d74a653a24..43550d5ad6 100644 --- a/src/npair_half_respa_bin_newton.h +++ b/src/npair_half_respa_bin_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newton_tri.h b/src/npair_half_respa_bin_newton_tri.h index 44c8313609..0a1c6ec48e 100644 --- a/src/npair_half_respa_bin_newton_tri.h +++ b/src/npair_half_respa_bin_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_nsq_newtoff.h b/src/npair_half_respa_nsq_newtoff.h index ffa7a5a6d5..b8667d0e8b 100644 --- a/src/npair_half_respa_nsq_newtoff.h +++ b/src/npair_half_respa_nsq_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_nsq_newton.h b/src/npair_half_respa_nsq_newton.h index 45a9a9753f..80d038b565 100644 --- a/src/npair_half_respa_nsq_newton.h +++ b/src/npair_half_respa_nsq_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newtoff.h b/src/npair_half_size_bin_newtoff.h index b874c6654c..02d021c4f8 100644 --- a/src/npair_half_size_bin_newtoff.h +++ b/src/npair_half_size_bin_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newton.h b/src/npair_half_size_bin_newton.h index 1e7665aa6b..641cb90d39 100644 --- a/src/npair_half_size_bin_newton.h +++ b/src/npair_half_size_bin_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newton_tri.h b/src/npair_half_size_bin_newton_tri.h index ccf85e8f0d..e4203f5322 100644 --- a/src/npair_half_size_bin_newton_tri.h +++ b/src/npair_half_size_bin_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newtoff.cpp b/src/npair_half_size_multi_newtoff.cpp index f1bc93de38..e419f59d2f 100644 --- a/src/npair_half_size_multi_newtoff.cpp +++ b/src/npair_half_size_multi_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newtoff.h b/src/npair_half_size_multi_newtoff.h index f255f9a17d..e8df7f1a1a 100644 --- a/src/npair_half_size_multi_newtoff.h +++ b/src/npair_half_size_multi_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newton.cpp b/src/npair_half_size_multi_newton.cpp index 22a02899ca..4e8bc267f7 100644 --- a/src/npair_half_size_multi_newton.cpp +++ b/src/npair_half_size_multi_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newton.h b/src/npair_half_size_multi_newton.h index 3e3d6f4180..2bae728057 100644 --- a/src/npair_half_size_multi_newton.h +++ b/src/npair_half_size_multi_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newton_tri.cpp b/src/npair_half_size_multi_newton_tri.cpp index 268ca81f3d..785255f183 100644 --- a/src/npair_half_size_multi_newton_tri.cpp +++ b/src/npair_half_size_multi_newton_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newton_tri.h b/src/npair_half_size_multi_newton_tri.h index 6afe8201a7..6d9be4955b 100644 --- a/src/npair_half_size_multi_newton_tri.h +++ b/src/npair_half_size_multi_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_nsq_newtoff.h b/src/npair_half_size_nsq_newtoff.h index 51349a8a5d..1c94c2d22a 100644 --- a/src/npair_half_size_nsq_newtoff.h +++ b/src/npair_half_size_nsq_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_nsq_newton.h b/src/npair_half_size_nsq_newton.h index 333ff94379..87869d976b 100644 --- a/src/npair_half_size_nsq_newton.h +++ b/src/npair_half_size_nsq_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_halffull_newtoff.h b/src/npair_halffull_newtoff.h index 2f711629be..ec1d2dcdcc 100644 --- a/src/npair_halffull_newtoff.h +++ b/src/npair_halffull_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_halffull_newton.h b/src/npair_halffull_newton.h index dc82225216..7470d5491d 100644 --- a/src/npair_halffull_newton.h +++ b/src/npair_halffull_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip.h b/src/npair_skip.h index 5fde8e7039..6e81286646 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index a309d47124..2b04f2b0ee 100644 --- a/src/npair_skip_respa.h +++ b/src/npair_skip_respa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size.h b/src/npair_skip_size.h index ae3f77d6ed..61eab9ba4f 100644 --- a/src/npair_skip_size.h +++ b/src/npair_skip_size.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size_off2on.h b/src/npair_skip_size_off2on.h index 59fc0878ef..4e9649496f 100644 --- a/src/npair_skip_size_off2on.h +++ b/src/npair_skip_size_off2on.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size_off2on_oneside.h b/src/npair_skip_size_off2on_oneside.h index f7ae2338b7..1b83a97aa1 100644 --- a/src/npair_skip_size_off2on_oneside.h +++ b/src/npair_skip_size_off2on_oneside.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil.h b/src/nstencil.h index 75e678b483..d35035eb90 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_bin_2d.h b/src/nstencil_full_bin_2d.h index d85063596f..25fe7a450e 100644 --- a/src/nstencil_full_bin_2d.h +++ b/src/nstencil_full_bin_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_bin_3d.h b/src/nstencil_full_bin_3d.h index facddd8ead..674333fc29 100644 --- a/src/nstencil_full_bin_3d.h +++ b/src/nstencil_full_bin_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_ghost_bin_2d.h b/src/nstencil_full_ghost_bin_2d.h index 531c7d2eb1..6f6289d0a4 100644 --- a/src/nstencil_full_ghost_bin_2d.h +++ b/src/nstencil_full_ghost_bin_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_ghost_bin_3d.h b/src/nstencil_full_ghost_bin_3d.h index ed4ca6c4d6..493c4f7c51 100644 --- a/src/nstencil_full_ghost_bin_3d.h +++ b/src/nstencil_full_ghost_bin_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_2d.h b/src/nstencil_full_multi_2d.h index f78eecc55f..4bef4f6349 100644 --- a/src/nstencil_full_multi_2d.h +++ b/src/nstencil_full_multi_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_3d.h b/src/nstencil_full_multi_3d.h index 9e3696f5d2..520e33389a 100644 --- a/src/nstencil_full_multi_3d.h +++ b/src/nstencil_full_multi_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d_newtoff.h b/src/nstencil_half_bin_2d_newtoff.h index 7a350df1bc..2c05a1ecc1 100644 --- a/src/nstencil_half_bin_2d_newtoff.h +++ b/src/nstencil_half_bin_2d_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d_newton.h b/src/nstencil_half_bin_2d_newton.h index 64bbfc5fe4..4d45321281 100644 --- a/src/nstencil_half_bin_2d_newton.h +++ b/src/nstencil_half_bin_2d_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d_newton_tri.h b/src/nstencil_half_bin_2d_newton_tri.h index b9926608d7..2c5b13b990 100644 --- a/src/nstencil_half_bin_2d_newton_tri.h +++ b/src/nstencil_half_bin_2d_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d_newtoff.h b/src/nstencil_half_bin_3d_newtoff.h index d1eac666cc..ea04199acd 100644 --- a/src/nstencil_half_bin_3d_newtoff.h +++ b/src/nstencil_half_bin_3d_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d_newton.h b/src/nstencil_half_bin_3d_newton.h index 96f19adae1..cd854f6128 100644 --- a/src/nstencil_half_bin_3d_newton.h +++ b/src/nstencil_half_bin_3d_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d_newton_tri.h b/src/nstencil_half_bin_3d_newton_tri.h index 8c265acb46..9a2e7a31e0 100644 --- a/src/nstencil_half_bin_3d_newton_tri.h +++ b/src/nstencil_half_bin_3d_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_ghost_bin_2d_newtoff.h b/src/nstencil_half_ghost_bin_2d_newtoff.h index 3286810c1c..37aee019ba 100644 --- a/src/nstencil_half_ghost_bin_2d_newtoff.h +++ b/src/nstencil_half_ghost_bin_2d_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_ghost_bin_3d_newtoff.h b/src/nstencil_half_ghost_bin_3d_newtoff.h index ee58c29342..b22d397290 100644 --- a/src/nstencil_half_ghost_bin_3d_newtoff.h +++ b/src/nstencil_half_ghost_bin_3d_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d_newtoff.h b/src/nstencil_half_multi_2d_newtoff.h index 5603f37beb..bba992725e 100644 --- a/src/nstencil_half_multi_2d_newtoff.h +++ b/src/nstencil_half_multi_2d_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d_newton.h b/src/nstencil_half_multi_2d_newton.h index 9ecac4c696..4cba552cf3 100644 --- a/src/nstencil_half_multi_2d_newton.h +++ b/src/nstencil_half_multi_2d_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d_newton_tri.h b/src/nstencil_half_multi_2d_newton_tri.h index 62d7dfdebf..e129704ae8 100644 --- a/src/nstencil_half_multi_2d_newton_tri.h +++ b/src/nstencil_half_multi_2d_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d_newtoff.h b/src/nstencil_half_multi_3d_newtoff.h index 99428deb6a..64c42f4e7a 100644 --- a/src/nstencil_half_multi_3d_newtoff.h +++ b/src/nstencil_half_multi_3d_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d_newton.h b/src/nstencil_half_multi_3d_newton.h index bbdc7752c6..32642ca8ab 100644 --- a/src/nstencil_half_multi_3d_newton.h +++ b/src/nstencil_half_multi_3d_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d_newton_tri.h b/src/nstencil_half_multi_3d_newton_tri.h index f6866489a4..fb8a957ce9 100644 --- a/src/nstencil_half_multi_3d_newton_tri.h +++ b/src/nstencil_half_multi_3d_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo.h b/src/ntopo.h index 3e4204cead..8a1899d810 100644 --- a/src/ntopo.h +++ b/src/ntopo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_all.h b/src/ntopo_angle_all.h index 8b28f6c34c..6962e41c0c 100644 --- a/src/ntopo_angle_all.h +++ b/src/ntopo_angle_all.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_partial.h b/src/ntopo_angle_partial.h index 03ee7587ca..5b5e3a8552 100644 --- a/src/ntopo_angle_partial.h +++ b/src/ntopo_angle_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_template.h b/src/ntopo_angle_template.h index 19fee41e80..52ea9ff429 100644 --- a/src/ntopo_angle_template.h +++ b/src/ntopo_angle_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_all.h b/src/ntopo_bond_all.h index 6645cba7a1..73411b6d30 100644 --- a/src/ntopo_bond_all.h +++ b/src/ntopo_bond_all.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_partial.h b/src/ntopo_bond_partial.h index ec377c76bd..0b4c0c8719 100644 --- a/src/ntopo_bond_partial.h +++ b/src/ntopo_bond_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_template.h b/src/ntopo_bond_template.h index 8cd02e6629..4b69f927f7 100644 --- a/src/ntopo_bond_template.h +++ b/src/ntopo_bond_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_all.h b/src/ntopo_dihedral_all.h index 07dcaf8c9a..67e44ddb02 100644 --- a/src/ntopo_dihedral_all.h +++ b/src/ntopo_dihedral_all.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_partial.h b/src/ntopo_dihedral_partial.h index 70625ed256..d2e47cc526 100644 --- a/src/ntopo_dihedral_partial.h +++ b/src/ntopo_dihedral_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_template.h b/src/ntopo_dihedral_template.h index 83a77f6b58..e3ebb7fa48 100644 --- a/src/ntopo_dihedral_template.h +++ b/src/ntopo_dihedral_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_all.h b/src/ntopo_improper_all.h index 473ada8b53..558c3a190b 100644 --- a/src/ntopo_improper_all.h +++ b/src/ntopo_improper_all.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_partial.h b/src/ntopo_improper_partial.h index 797dad36e4..417f7bb410 100644 --- a/src/ntopo_improper_partial.h +++ b/src/ntopo_improper_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_template.cpp b/src/ntopo_improper_template.cpp index d8294a7f23..68cbebd40e 100644 --- a/src/ntopo_improper_template.cpp +++ b/src/ntopo_improper_template.cpp @@ -1,5 +1,5 @@ /* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Templatel Simulator + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov diff --git a/src/ntopo_improper_template.h b/src/ntopo_improper_template.h index f9539c656e..8ddf22ba3b 100644 --- a/src/ntopo_improper_template.h +++ b/src/ntopo_improper_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/omp_compat.h b/src/omp_compat.h index 8587548615..5cb40a7c71 100644 --- a/src/omp_compat.h +++ b/src/omp_compat.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2020) Sandia Corporation. Under the terms of Contract diff --git a/src/output.h b/src/output.h index 1af03df228..2f00ff72f0 100644 --- a/src/output.h +++ b/src/output.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pack.h b/src/pack.h index 837c33d14b..d17a8dfa7c 100644 --- a/src/pack.h +++ b/src/pack.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair.h b/src/pair.h index b25ad448eb..aa89f316f6 100644 --- a/src/pair.h +++ b/src/pair.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_beck.h b/src/pair_beck.h index 922dac7507..4cc16c3a2b 100644 --- a/src/pair_beck.h +++ b/src/pair_beck.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born.h b/src/pair_born.h index f32659817e..7d4c5d229c 100644 --- a/src/pair_born.h +++ b/src/pair_born.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born_coul_dsf.h b/src/pair_born_coul_dsf.h index c7cfb26094..20f2298ca7 100644 --- a/src/pair_born_coul_dsf.h +++ b/src/pair_born_coul_dsf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born_coul_wolf.h b/src/pair_born_coul_wolf.h index d097d33a0c..30aa59ec3e 100644 --- a/src/pair_born_coul_wolf.h +++ b/src/pair_born_coul_wolf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_buck.h b/src/pair_buck.h index d74934de82..d60368054d 100644 --- a/src/pair_buck.h +++ b/src/pair_buck.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index fef8396335..64341f48ab 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index fe44c0d8a4..732cd00f3b 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_cut_global.h b/src/pair_coul_cut_global.h index 4b3a8ddbaa..f49700352e 100644 --- a/src/pair_coul_cut_global.h +++ b/src/pair_coul_cut_global.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h index a83fbf3e82..36dd47b9bc 100644 --- a/src/pair_coul_debye.h +++ b/src/pair_coul_debye.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_dsf.h b/src/pair_coul_dsf.h index c74c88ee16..62cdebbc46 100644 --- a/src/pair_coul_dsf.h +++ b/src/pair_coul_dsf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h index 12da6afcfe..5da3a77e1d 100644 --- a/src/pair_coul_streitz.h +++ b/src/pair_coul_streitz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_wolf.h b/src/pair_coul_wolf.h index 89391ffc77..bf98332044 100644 --- a/src/pair_coul_wolf.h +++ b/src/pair_coul_wolf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h index 029ec5e6d4..8a14e7424d 100644 --- a/src/pair_deprecated.h +++ b/src/pair_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_dpd.h b/src/pair_dpd.h index 70deec33fe..755c92f91e 100644 --- a/src/pair_dpd.h +++ b/src/pair_dpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_dpd_tstat.h b/src/pair_dpd_tstat.h index 5232b367e3..b214304bc9 100644 --- a/src/pair_dpd_tstat.h +++ b/src/pair_dpd_tstat.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_gauss.h b/src/pair_gauss.h index 0380d1192a..b2802d46d6 100644 --- a/src/pair_gauss.h +++ b/src/pair_gauss.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index ca79163fc2..51df379568 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -25,13 +25,15 @@ PairStyle(hybrid,PairHybrid) namespace LAMMPS_NS { class PairHybrid : public Pair { + friend class ComputeSpin; friend class FixGPU; friend class FixIntel; friend class FixOMP; + friend class FixNVESpin; friend class Force; + friend class Info; friend class Neighbor; friend class Respa; - friend class Info; friend class PairDeprecated; public: PairHybrid(class LAMMPS *); diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index f1514ea079..33ec9dde34 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h index 38a031ad84..7a7293d34f 100644 --- a/src/pair_hybrid_scaled.h +++ b/src/pair_hybrid_scaled.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj96_cut.h b/src/pair_lj96_cut.h index 4d6df02127..782c71b85f 100644 --- a/src/pair_lj96_cut.h +++ b/src/pair_lj96_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h index 4b5edf7e97..0ce6701b89 100644 --- a/src/pair_lj_cubic.h +++ b/src/pair_lj_cubic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cubic_const.h b/src/pair_lj_cubic_const.h index 5fc773ac3c..3bf59d122d 100644 --- a/src/pair_lj_cubic_const.h +++ b/src/pair_lj_cubic_const.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h index 3724685db6..d5d71ba717 100644 --- a/src/pair_lj_cut.h +++ b/src/pair_lj_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h index dcf556cde7..7c3cef885e 100644 --- a/src/pair_lj_cut_coul_cut.h +++ b/src/pair_lj_cut_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_debye.h b/src/pair_lj_cut_coul_debye.h index 81a53a2556..04e3540c06 100644 --- a/src/pair_lj_cut_coul_debye.h +++ b/src/pair_lj_cut_coul_debye.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_dsf.h b/src/pair_lj_cut_coul_dsf.h index 3dfe272777..c6391df692 100644 --- a/src/pair_lj_cut_coul_dsf.h +++ b/src/pair_lj_cut_coul_dsf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h index 3264390ea5..2622a0c702 100644 --- a/src/pair_lj_cut_coul_wolf.h +++ b/src/pair_lj_cut_coul_wolf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h index 3a32716003..b42cfb5cef 100644 --- a/src/pair_lj_expand.h +++ b/src/pair_lj_expand.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_gromacs.h b/src/pair_lj_gromacs.h index c58de220f8..c13f5bc4cc 100644 --- a/src/pair_lj_gromacs.h +++ b/src/pair_lj_gromacs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_gromacs_coul_gromacs.h b/src/pair_lj_gromacs_coul_gromacs.h index 85b3051b25..53be705181 100644 --- a/src/pair_lj_gromacs_coul_gromacs.h +++ b/src/pair_lj_gromacs_coul_gromacs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index 2131907f3a..2f6bba80b5 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_relres.h b/src/pair_lj_relres.h index 6265c519fa..7df8275dfd 100644 --- a/src/pair_lj_relres.h +++ b/src/pair_lj_relres.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_smooth.h b/src/pair_lj_smooth.h index 35d1374de0..dd06d85a85 100644 --- a/src/pair_lj_smooth.h +++ b/src/pair_lj_smooth.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index 7e26a7011e..74b591dbd1 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_mie_cut.h b/src/pair_mie_cut.h index 9e12438d14..fd381b9beb 100644 --- a/src/pair_mie_cut.h +++ b/src/pair_mie_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_morse.h b/src/pair_morse.h index 881fd6650e..c5cc2ca72a 100644 --- a/src/pair_morse.h +++ b/src/pair_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_soft.h b/src/pair_soft.h index daa106204c..76e7028b03 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_table.h b/src/pair_table.h index 4075fc5789..3def325303 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_ufm.h b/src/pair_ufm.h index 492c0886e1..078fe4099e 100644 --- a/src/pair_ufm.h +++ b/src/pair_ufm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h index 3222019a0a..0641c6568b 100644 --- a/src/pair_yukawa.h +++ b/src/pair_yukawa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zbl.h b/src/pair_zbl.h index 6a16bc7419..98789e7050 100644 --- a/src/pair_zbl.h +++ b/src/pair_zbl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zbl_const.h b/src/pair_zbl_const.h index 385657693f..31f05a2e12 100644 --- a/src/pair_zbl_const.h +++ b/src/pair_zbl_const.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zero.h b/src/pair_zero.h index 3af37aedb4..49a8f2bed0 100644 --- a/src/pair_zero.h +++ b/src/pair_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pointers.h b/src/pointers.h index 5dc1a63078..373d7a64a7 100644 --- a/src/pointers.h +++ b/src/pointers.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/potential_file_reader.h b/src/potential_file_reader.h index 4f69b8f757..ca403bb876 100644 --- a/src/potential_file_reader.h +++ b/src/potential_file_reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/procmap.h b/src/procmap.h index 9d83d359d3..f342b7d107 100644 --- a/src/procmap.h +++ b/src/procmap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/random_mars.h b/src/random_mars.h index 1bcd16b051..e7862d19e4 100644 --- a/src/random_mars.h +++ b/src/random_mars.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/random_park.h b/src/random_park.h index dfa0b24312..e469491b35 100644 --- a/src/random_park.h +++ b/src/random_park.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/rcb.h b/src/rcb.h index a3dc37bb9b..0d7cf0eb4e 100644 --- a/src/rcb.h +++ b/src/rcb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_data.cpp b/src/read_data.cpp index 01de7ab3a9..f039ba9879 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -1225,7 +1225,7 @@ void ReadData::atoms() while (nread < natoms) { nchunk = MIN(natoms-nread,CHUNK); - eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + 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); nread += nchunk; @@ -1281,7 +1281,7 @@ void ReadData::velocities() while (nread < natoms) { nchunk = MIN(natoms-nread,CHUNK); - eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + 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; @@ -1323,7 +1323,7 @@ void ReadData::bonds(int firstpass) while (nread < nbonds) { nchunk = MIN(nbonds-nread,CHUNK); - eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + 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); nread += nchunk; @@ -1397,7 +1397,7 @@ void ReadData::angles(int firstpass) while (nread < nangles) { nchunk = MIN(nangles-nread,CHUNK); - eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + 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); nread += nchunk; @@ -1471,7 +1471,7 @@ void ReadData::dihedrals(int firstpass) while (nread < ndihedrals) { nchunk = MIN(ndihedrals-nread,CHUNK); - eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + 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); nread += nchunk; @@ -1545,7 +1545,7 @@ void ReadData::impropers(int firstpass) while (nread < nimpropers) { nchunk = MIN(nimpropers-nread,CHUNK); - eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + 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); nread += nchunk; @@ -1612,7 +1612,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type) while (nread < natoms) { nchunk = MIN(natoms-nread,CHUNK); - eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + 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; @@ -1738,7 +1738,7 @@ void ReadData::mass() char *next; char *buf = new char[ntypes*MAXLINE]; - int eof = comm->read_lines_from_file(fp,ntypes,MAXLINE,buf); + int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world); if (eof) error->all(FLERR,"Unexpected end of data file"); char *original = buf; @@ -1758,7 +1758,7 @@ void ReadData::paircoeffs() char *next; char *buf = new char[ntypes*MAXLINE]; - int eof = comm->read_lines_from_file(fp,ntypes,MAXLINE,buf); + int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world); if (eof) error->all(FLERR,"Unexpected end of data file"); char *original = buf; @@ -1784,7 +1784,7 @@ void ReadData::pairIJcoeffs() int nsq = ntypes * (ntypes+1) / 2; char *buf = new char[nsq * MAXLINE]; - int eof = comm->read_lines_from_file(fp,nsq,MAXLINE,buf); + int eof = utils::read_lines_from_file(fp,nsq,MAXLINE,buf,me,world); if (eof) error->all(FLERR,"Unexpected end of data file"); char *original = buf; @@ -1810,7 +1810,7 @@ void ReadData::bondcoeffs() char *next; char *buf = new char[nbondtypes*MAXLINE]; - int eof = comm->read_lines_from_file(fp,nbondtypes,MAXLINE,buf); + int eof = utils::read_lines_from_file(fp,nbondtypes,MAXLINE,buf,me,world); if (eof) error->all(FLERR,"Unexpected end of data file"); char *original = buf; @@ -1835,7 +1835,7 @@ void ReadData::anglecoeffs(int which) char *next; char *buf = new char[nangletypes*MAXLINE]; - int eof = comm->read_lines_from_file(fp,nangletypes,MAXLINE,buf); + int eof = utils::read_lines_from_file(fp,nangletypes,MAXLINE,buf,me,world); if (eof) error->all(FLERR,"Unexpected end of data file"); char *original = buf; @@ -1861,7 +1861,7 @@ void ReadData::dihedralcoeffs(int which) char *next; char *buf = new char[ndihedraltypes*MAXLINE]; - int eof = comm->read_lines_from_file(fp,ndihedraltypes,MAXLINE,buf); + int eof = utils::read_lines_from_file(fp,ndihedraltypes,MAXLINE,buf,me,world); if (eof) error->all(FLERR,"Unexpected end of data file"); char *original = buf; @@ -1891,7 +1891,7 @@ void ReadData::impropercoeffs(int which) char *next; char *buf = new char[nimpropertypes*MAXLINE]; - int eof = comm->read_lines_from_file(fp,nimpropertypes,MAXLINE,buf); + int eof = utils::read_lines_from_file(fp,nimpropertypes,MAXLINE,buf,me,world); if (eof) error->all(FLERR,"Unexpected end of data file"); char *original = buf; @@ -1921,7 +1921,7 @@ void ReadData::fix(int ifix, char *keyword) bigint nread = 0; while (nread < nline) { nchunk = MIN(nline-nread,CHUNK); - eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + 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); nread += nchunk; diff --git a/src/read_data.h b/src/read_data.h index 7ccbeebd58..93f6e39feb 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 370752f698..fbaab2cc5d 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -819,9 +819,9 @@ void ReadDump::process_atoms() int nlocal = atom->nlocal; memory->create(updateflag,nlocal,"read_dump:updateflag"); - for (int i = 0; i < nlocal; i++) updateflag[i] = 0; + for (i = 0; i < nlocal; i++) updateflag[i] = 0; memory->create(newflag,nnew,"read_dump:newflag"); - for (int i = 0; i < nnew; i++) newflag[i] = 1; + for (i = 0; i < nnew; i++) newflag[i] = 1; // loop over new atoms @@ -919,7 +919,7 @@ void ReadDump::process_atoms() if (trimflag) { AtomVec *avec = atom->avec; - int i = 0; + i = 0; while (i < nlocal) { if (!updateflag[i]) { avec->copy(nlocal-1,i,1); diff --git a/src/read_dump.h b/src/read_dump.h index 842b629fa4..df467db583 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 456839dc61..7edc0bc006 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -339,7 +339,7 @@ void ReadRestart::command(int narg, char **arg) procfile, utils::getsyserror()); } - int flag,procsperfile; + int procsperfile; if (filereader) { utils::sfread(FLERR,&flag,sizeof(int),1,fp,nullptr,error); @@ -704,7 +704,7 @@ void ReadRestart::header() int procgrid[3]; read_int(); read_int_vec(3,procgrid); - int flag = 0; + flag = 0; if (comm->user_procgrid[0] != 0 && procgrid[0] != comm->user_procgrid[0]) flag = 1; if (comm->user_procgrid[1] != 0 && diff --git a/src/read_restart.h b/src/read_restart.h index fc2a27fa67..51b154bb52 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader.h b/src/reader.h index 7b31b666ba..a31fc99531 100644 --- a/src/reader.h +++ b/src/reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader_native.h b/src/reader_native.h index f34bd094ab..e2f5c04d7f 100644 --- a/src/reader_native.h +++ b/src/reader_native.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader_xyz.h b/src/reader_xyz.h index f8b0ebcea1..13cf069bd9 100644 --- a/src/reader_xyz.h +++ b/src/reader_xyz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region.h b/src/region.h index 0dce004a5b..54112283a9 100644 --- a/src/region.h +++ b/src/region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_block.h b/src/region_block.h index 7989ddb8af..cfb37185ac 100644 --- a/src/region_block.h +++ b/src/region_block.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_cone.h b/src/region_cone.h index 4aa9e568ac..0976749d95 100644 --- a/src/region_cone.h +++ b/src/region_cone.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_cylinder.h b/src/region_cylinder.h index 55b4bf3142..332826a855 100644 --- a/src/region_cylinder.h +++ b/src/region_cylinder.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_deprecated.h b/src/region_deprecated.h index d7e0d20330..f26a79277c 100644 --- a/src/region_deprecated.h +++ b/src/region_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_intersect.h b/src/region_intersect.h index 2c4a2f2a0b..dde7c3e1e2 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_plane.h b/src/region_plane.h index 96b37133dc..67095248e8 100644 --- a/src/region_plane.h +++ b/src/region_plane.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_prism.h b/src/region_prism.h index 4b518def74..f5914ba06a 100644 --- a/src/region_prism.h +++ b/src/region_prism.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_sphere.h b/src/region_sphere.h index 82bac6a619..4ca385c4ae 100644 --- a/src/region_sphere.h +++ b/src/region_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_union.h b/src/region_union.h index cf481c324c..a87d236afb 100644 --- a/src/region_union.h +++ b/src/region_union.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/replicate.cpp b/src/replicate.cpp index 5a596c524c..6a56feb906 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -166,7 +166,7 @@ void Replicate::command(int narg, char **arg) atom->molecules = (Molecule **) memory->smalloc((old->nmolecule)*sizeof(Molecule *), "atom::molecules"); atom->nmolecule = old->nmolecule; - for (int i = 0; i < old->nmolecule; ++i) + for (i = 0; i < old->nmolecule; ++i) atom->molecules[i] = old->molecules[i]; memory->sfree(old->molecules); old->molecules = nullptr; diff --git a/src/replicate.h b/src/replicate.h index b4be578b23..36d1c5ff32 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/rerun.h b/src/rerun.h index c10ca8780e..46039a4360 100644 --- a/src/rerun.h +++ b/src/rerun.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h index 6c262f2bd8..f22b12b17f 100644 --- a/src/reset_atom_ids.h +++ b/src/reset_atom_ids.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reset_mol_ids.h b/src/reset_mol_ids.h index 5759cf8b4e..8259acbf40 100644 --- a/src/reset_mol_ids.h +++ b/src/reset_mol_ids.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/respa.h b/src/respa.h index f910f0c666..1076a3602c 100644 --- a/src/respa.h +++ b/src/respa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/run.h b/src/run.h index 747af6a61c..5557432d93 100644 --- a/src/run.h +++ b/src/run.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/set.h b/src/set.h index 330bd484a3..cc096bd3b0 100644 --- a/src/set.h +++ b/src/set.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/special.h b/src/special.h index 10d2609536..b98beace90 100644 --- a/src/special.h +++ b/src/special.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/suffix.h b/src/suffix.h index 177990eb68..32b2a3ce40 100644 --- a/src/suffix.h +++ b/src/suffix.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/table_file_reader.h b/src/table_file_reader.h index 962ddf4209..b6db23e6f8 100644 --- a/src/table_file_reader.h +++ b/src/table_file_reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index 7a6e914639..b0d5bef53e 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -100,7 +100,7 @@ char *TextFileReader::next_line(int nparams) { if (nwords > 0) n = strlen(line); while (nwords == 0 || nwords < nparams) { - char *ptr = fgets(&line[n], MAXLINE - n, fp); + ptr = fgets(&line[n], MAXLINE - n, fp); if (ptr == nullptr) { // EOF diff --git a/src/text_file_reader.h b/src/text_file_reader.h index 0da21e4581..1b7ca73fed 100644 --- a/src/text_file_reader.h +++ b/src/text_file_reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/thermo.h b/src/thermo.h index 90ce41c6e4..427266952b 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/timer.h b/src/timer.h index a12d04311f..278ac1c65c 100644 --- a/src/timer.h +++ b/src/timer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/tokenizer.h b/src/tokenizer.h index b3bbf05296..a17ab13d04 100644 --- a/src/tokenizer.h +++ b/src/tokenizer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/universe.h b/src/universe.h index e37f07930b..aca644ea4c 100644 --- a/src/universe.h +++ b/src/universe.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/update.h b/src/update.h index f2a28619fb..86a9268536 100644 --- a/src/update.h +++ b/src/update.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/utils.cpp b/src/utils.cpp index aa13950620..c501e89557 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -230,6 +230,36 @@ void utils::sfread(const char *srcname, int srcline, void *s, size_t size, /* ------------------------------------------------------------------ */ +/* read N lines and broadcast */ +int utils::read_lines_from_file(FILE *fp, int nlines, int nmax, + char *buffer, int me, MPI_Comm comm) +{ + char *ptr = buffer; + *ptr = '\0'; + + if (me == 0) { + if (fp) { + for (int i = 0; i < nlines; i++) { + ptr = fgets(ptr,nmax,fp); + if (!ptr) break; // EOF? + // advance ptr to end of string and append newline char if needed. + ptr += strlen(ptr); + if (*(--ptr) != '\n') *(++ptr) = '\n'; + // ensure buffer is null terminated. null char is start of next line. + *(++ptr) = '\0'; + } + } + } + + int n = strlen(buffer); + MPI_Bcast(&n,1,MPI_INT,0,comm); + if (n == 0) return 1; + MPI_Bcast(buffer,n+1,MPI_CHAR,0,comm); + return 0; +} + +/* ------------------------------------------------------------------ */ + std::string utils::check_packages_for_style(const std::string &style, const std::string &name, LAMMPS *lmp) @@ -678,6 +708,18 @@ std::string utils::utf8_subst(const std::string &line) // ZERO WIDTH SPACE (U+200B) if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x8bU)) out += ' ', i += 2; + // LEFT SINGLE QUOTATION MARK (U+2018) + if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x98U)) + out += '\'', i += 2; + // RIGHT SINGLE QUOTATION MARK (U+2019) + if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x99U)) + out += '\'', i += 2; + // LEFT DOUBLE QUOTATION MARK (U+201C) + if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x9cU)) + out += '"', i += 2; + // RIGHT DOUBLE QUOTATION MARK (U+201D) + if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x9dU)) + out += '"', i += 2; // NARROW NO-BREAK SPACE (U+202F) if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0xafU)) out += ' ', i += 2; @@ -1001,8 +1043,8 @@ std::string utils::get_potential_file_path(const std::string &path) { while (dirs.has_next()) { auto pot = utils::path_basename(filepath); - auto path = dirs.next(); - filepath = utils::path_join(path, pot); + auto dir = dirs.next(); + filepath = utils::path_join(dir, pot); if (utils::file_is_readable(filepath)) { return filepath; diff --git a/src/utils.h b/src/utils.h index 5f3644b558..d0ac15adbb 100644 --- a/src/utils.h +++ b/src/utils.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -19,9 +19,11 @@ #include "lmptype.h" #include "fmt/format.h" +#include + +#include #include #include -#include namespace LAMMPS_NS { @@ -76,7 +78,7 @@ namespace LAMMPS_NS { void logmesg(LAMMPS *lmp, const std::string &mesg); - /** return a string representing the current system error status + /** Return a string representing the current system error status * * This is a wrapper around calling strerror(errno). * @@ -84,8 +86,10 @@ namespace LAMMPS_NS { std::string getsyserror(); - /** safe wrapper around fgets() which aborts on errors - * or EOF and prints a suitable error message to help debugging + /** Safe wrapper around fgets() which aborts on errors + * or EOF and prints a suitable error message to help debugging. + * + * Use nullptr as the error parameter to avoid the abort on EOF or error. * * \param srcname name of the calling source file (from FLERR macro) * \param srcline line in the calling source file (from FLERR macro) @@ -93,13 +97,15 @@ namespace LAMMPS_NS { * \param size size of buffer s (max number of bytes read by fgets()) * \param fp file pointer used by fgets() * \param filename file name associated with fp (may be a null pointer; then LAMMPS will try to detect) - * \param error pointer to Error class instance (for abort) */ + * \param error pointer to Error class instance (for abort) or nullptr */ void sfgets(const char *srcname, int srcline, char *s, int size, FILE *fp, const char *filename, Error *error); - /** safe wrapper around fread() which aborts on errors - * or EOF and prints a suitable error message to help debugging + /** Safe wrapper around fread() which aborts on errors + * or EOF and prints a suitable error message to help debugging. + * + * Use nullptr as the error parameter to avoid the abort on EOF or error. * * \param srcname name of the calling source file (from FLERR macro) * \param srcline line in the calling source file (from FLERR macro) @@ -108,11 +114,31 @@ namespace LAMMPS_NS { * \param num number of data elements read by fread() * \param fp file pointer used by fread() * \param filename file name associated with fp (may be a null pointer; then LAMMPS will try to detect) - * \param error pointer to Error class instance (for abort) */ + * \param error pointer to Error class instance (for abort) or nullptr */ void sfread(const char *srcname, int srcline, void *s, size_t size, size_t num, FILE *fp, const char *filename, Error *error); + /** Read N lines of text from file into buffer and broadcast them + * + * This function uses repeated calls to fread() to fill a buffer with + * newline terminated text. If a line does not end in a newline (e.g. + * at the end of a file), it is added. The caller has to allocate an + * nlines by nmax sized buffer for storing the text data. + * Reading is done by MPI rank 0 of the given communicator only, and + * thus only MPI rank 0 needs to provide a valid file pointer. + * + * \param fp file pointer used by fread + * \param nlines number of lines to be read + * \param nmax maximum length of a single line + * \param buffer buffer for storing the data. + * \param me MPI rank of calling process in MPI communicator + * \param comm MPI communicator for broadcast + * \return 1 if the read was short, 0 if read was successful */ + + int read_lines_from_file(FILE *fp, int nlines, int nmax, + char *buffer, int me, MPI_Comm comm); + /** Report if a requested style is in a package or may have a typo * * \param style type of style that is to be checked for diff --git a/src/variable.cpp b/src/variable.cpp index dfe5494c3f..52b6ec35b9 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -2338,7 +2338,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) double Variable::collapse_tree(Tree *tree) { - double arg1,arg2; + double arg1,arg2,arg3; if (tree->type == VALUE) return tree->value; if (tree->type == ATOMARRAY) return 0.0; @@ -2805,19 +2805,19 @@ double Variable::collapse_tree(Tree *tree) error->one(FLERR,"Invalid math function in variable formula"); if (ivalue4 < ivalue1 || ivalue5 > ivalue2) error->one(FLERR,"Invalid math function in variable formula"); - bigint istep; + bigint istep, offset; if (update->ntimestep < ivalue1) istep = ivalue1; else if (update->ntimestep < ivalue2) { if (update->ntimestep < ivalue4 || update->ntimestep > ivalue5) { - bigint offset = update->ntimestep - ivalue1; + offset = update->ntimestep - ivalue1; istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; if (update->ntimestep < ivalue2 && istep > ivalue4) tree->value = ivalue4; } else { - bigint offset = update->ntimestep - ivalue4; + offset = update->ntimestep - ivalue4; istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; if (istep > ivalue5) { - bigint offset = ivalue5 - ivalue1; + offset = ivalue5 - ivalue1; istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; if (istep > ivalue2) istep = MAXBIGINT; } @@ -2828,8 +2828,8 @@ double Variable::collapse_tree(Tree *tree) } if (tree->type == VDISPLACE) { - double arg1 = collapse_tree(tree->first); - double arg2 = collapse_tree(tree->second); + arg1 = collapse_tree(tree->first); + arg2 = collapse_tree(tree->second); if (tree->first->type != VALUE || tree->second->type != VALUE) return 0.0; tree->type = VALUE; double delta = update->ntimestep - update->beginstep; @@ -2838,9 +2838,9 @@ double Variable::collapse_tree(Tree *tree) } if (tree->type == SWIGGLE) { - double arg1 = collapse_tree(tree->first); - double arg2 = collapse_tree(tree->second); - double arg3 = collapse_tree(tree->extra[0]); + arg1 = collapse_tree(tree->first); + arg2 = collapse_tree(tree->second); + arg3 = collapse_tree(tree->extra[0]); if (tree->first->type != VALUE || tree->second->type != VALUE || tree->extra[0]->type != VALUE) return 0.0; tree->type = VALUE; @@ -2853,9 +2853,9 @@ double Variable::collapse_tree(Tree *tree) } if (tree->type == CWIGGLE) { - double arg1 = collapse_tree(tree->first); - double arg2 = collapse_tree(tree->second); - double arg3 = collapse_tree(tree->extra[0]); + arg1 = collapse_tree(tree->first); + arg2 = collapse_tree(tree->second); + arg3 = collapse_tree(tree->extra[0]); if (tree->first->type != VALUE || tree->second->type != VALUE || tree->extra[0]->type != VALUE) return 0.0; tree->type = VALUE; @@ -3134,19 +3134,19 @@ double Variable::eval_tree(Tree *tree, int i) error->one(FLERR,"Invalid math function in variable formula"); if (ivalue4 < ivalue1 || ivalue5 > ivalue2) error->one(FLERR,"Invalid math function in variable formula"); - bigint istep; + bigint istep, offset; if (update->ntimestep < ivalue1) istep = ivalue1; else if (update->ntimestep < ivalue2) { if (update->ntimestep < ivalue4 || update->ntimestep > ivalue5) { - bigint offset = update->ntimestep - ivalue1; + offset = update->ntimestep - ivalue1; istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; if (update->ntimestep < ivalue2 && istep > ivalue4) tree->value = ivalue4; } else { - bigint offset = update->ntimestep - ivalue4; + offset = update->ntimestep - ivalue4; istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; if (istep > ivalue5) { - bigint offset = ivalue5 - ivalue1; + offset = ivalue5 - ivalue1; istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; if (istep > ivalue2) istep = MAXBIGINT; } @@ -3716,18 +3716,18 @@ int Variable::math_function(char *word, char *contents, Tree **tree, error->one(FLERR,"Invalid math function in variable formula"); if (ivalue4 < ivalue1 || ivalue5 > ivalue2) error->one(FLERR,"Invalid math function in variable formula"); - bigint istep; + bigint istep, offset; if (update->ntimestep < ivalue1) istep = ivalue1; else if (update->ntimestep < ivalue2) { if (update->ntimestep < ivalue4 || update->ntimestep > ivalue5) { - bigint offset = update->ntimestep - ivalue1; + offset = update->ntimestep - ivalue1; istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; if (update->ntimestep < ivalue4 && istep > ivalue4) istep = ivalue4; } else { - bigint offset = update->ntimestep - ivalue4; + offset = update->ntimestep - ivalue4; istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; if (istep > ivalue5) { - bigint offset = ivalue5 - ivalue1; + offset = ivalue5 - ivalue1; istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; if (istep > ivalue2) istep = MAXBIGINT; } @@ -4107,9 +4107,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Compute *compute = nullptr; Fix *fix = nullptr; - int ivar = -1; int index,nvec,nstride; char *ptr1,*ptr2; + int ivar = -1; // argument is compute @@ -5176,7 +5176,7 @@ int VarReader::read_peratom() bigint nread = 0; while (nread < nlines) { nchunk = MIN(nlines-nread,CHUNK); - eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); + eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world); if (eof) return 1; char *buf = buffer; diff --git a/src/variable.h b/src/variable.h index da759ecf6a..2c63790ea9 100644 --- a/src/variable.h +++ b/src/variable.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/velocity.cpp b/src/velocity.cpp index e0c80baa91..44d1556676 100644 --- a/src/velocity.cpp +++ b/src/velocity.cpp @@ -186,15 +186,11 @@ void Velocity::create(double t_desired, int seed) Compute *temperature_nobias = nullptr; if (temperature == nullptr || bias_flag) { - char **arg = new char*[3]; - arg[0] = (char *) "velocity_temp"; - arg[1] = group->names[igroup]; - arg[2] = (char *) "temp"; + modify->add_compute(fmt::format("velocity_temp {} temp",group->names[igroup])); if (temperature == nullptr) { - temperature = new ComputeTemp(lmp,3,arg); + temperature = modify->compute[modify->ncompute-1]; tcreate_flag = 1; - } else temperature_nobias = new ComputeTemp(lmp,3,arg); - delete [] arg; + } else temperature_nobias = modify->compute[modify->ncompute-1]; } // initialize temperature computation(s) @@ -401,8 +397,8 @@ void Velocity::create(double t_desired, int seed) // if temperature compute was created, delete it delete random; - if (tcreate_flag) delete temperature; - if (temperature_nobias) delete temperature_nobias; + if (tcreate_flag) modify->delete_compute("velocity_temp"); + if (temperature_nobias) modify->delete_compute("velocity_temp"); } /* ---------------------------------------------------------------------- */ @@ -578,13 +574,9 @@ void Velocity::scale(int /*narg*/, char **arg) int tflag = 0; if (temperature == nullptr) { - char **arg = new char*[3]; - arg[0] = (char *) "velocity_temp"; - arg[1] = group->names[igroup]; - arg[2] = (char *) "temp"; - temperature = new ComputeTemp(lmp,3,arg); + modify->add_compute(fmt::format("velocity_temp {} temp",group->names[igroup])); + temperature = modify->compute[modify->ncompute-1]; tflag = 1; - delete [] arg; } // initialize temperature computation @@ -612,7 +604,7 @@ void Velocity::scale(int /*narg*/, char **arg) // if temperature was created, delete it - if (tflag) delete temperature; + if (tflag) modify->delete_compute("velocity_temp"); } /* ---------------------------------------------------------------------- diff --git a/src/velocity.h b/src/velocity.h index d7405f87fd..b86f7a8c32 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/verlet.h b/src/verlet.h index e71932a861..91b69c2821 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_coeff.h b/src/write_coeff.h index 8815162c48..ddbeb958a1 100644 --- a/src/write_coeff.h +++ b/src/write_coeff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_data.h b/src/write_data.h index cecfaa4800..be13e03dc0 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_dump.h b/src/write_dump.h index 763fd12f60..75a8b57fd5 100644 --- a/src/write_dump.h +++ b/src/write_dump.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_restart.h b/src/write_restart.h index 05f5c45ec6..c04f18d50a 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/tools/lammps-shell/lammps-shell.cpp b/tools/lammps-shell/lammps-shell.cpp index 6c8873093f..699062059a 100644 --- a/tools/lammps-shell/lammps-shell.cpp +++ b/tools/lammps-shell/lammps-shell.cpp @@ -11,7 +11,6 @@ #include #include #include -#include #include #include #include @@ -352,7 +351,7 @@ static char *plugin_generator(const char *text, int state) { const char *subcmd[] = {"load", "unload", "list", "clear", NULL}; const char *sub; - static std::size_t idx, len; + static std::size_t idx=0, len; if (!state) idx = 0; len = strlen(text); @@ -368,7 +367,7 @@ static char *plugin_style_generator(const char *text, int state) { const char *styles[] = {"pair", "fix", "command", NULL}; const char *s; - static std::size_t idx, len; + static std::size_t idx=0, len; if (!state) idx = 0; len = strlen(text); while ((s = styles[idx]) != NULL) { @@ -384,10 +383,10 @@ static char *plugin_name_generator(const char *text, int state) auto words = utils::split_words(text); if (words.size() < 4) return nullptr; - static std::size_t idx, len; + static std::size_t idx, len, nmax; if (!state) idx = 0; len = words[3].size(); - int nmax = lammps_plugin_count(); + nmax = lammps_plugin_count(); while (idx < nmax) { char style[buflen], name[buflen]; diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt index 412cf8d3d6..addc8bc244 100644 --- a/unittest/CMakeLists.txt +++ b/unittest/CMakeLists.txt @@ -7,7 +7,7 @@ add_test(NAME RunLammps COMMAND $ -log none -echo none -in in.empty WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(RunLammps PROPERTIES - ENVIRONMENT "TSAN_OPTIONS='ignore_noninstrumented_modules=1'" + ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1" PASS_REGULAR_EXPRESSION "^LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]\\)") if(BUILD_MPI) diff --git a/unittest/force-styles/tests/atomic-pair-beck.yaml b/unittest/force-styles/tests/atomic-pair-beck.yaml index 3faebc561b..5416d2eb4f 100644 --- a/unittest/force-styles/tests/atomic-pair-beck.yaml +++ b/unittest/force-styles/tests/atomic-pair-beck.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:59 2021 -epsilon: 5e-13 +epsilon: 2e-12 prerequisites: ! | pair beck pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml index c67ff58bf8..e9df0744c6 100644 --- a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:09 2021 -epsilon: 5e-13 +epsilon: 2e-12 prerequisites: ! | pair table pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-table_linear.yaml b/unittest/force-styles/tests/atomic-pair-table_linear.yaml index bb7f3959e0..2a0e88e8ca 100644 --- a/unittest/force-styles/tests/atomic-pair-table_linear.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_linear.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:10 2021 -epsilon: 5e-13 +epsilon: 2e-12 prerequisites: ! | pair table pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-table_spline.yaml b/unittest/force-styles/tests/atomic-pair-table_spline.yaml index 276dae27c2..9fce2192a5 100644 --- a/unittest/force-styles/tests/atomic-pair-table_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_spline.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:10 2021 -epsilon: 5e-13 +epsilon: 2e-12 prerequisites: ! | pair table pre_commands: ! "" diff --git a/unittest/force-styles/tests/manybody-pair-tersoff.yaml b/unittest/force-styles/tests/manybody-pair-tersoff.yaml index 366810b84e..8ebf41524e 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:20 2021 -epsilon: 5e-13 +epsilon: 1e-11 prerequisites: ! | pair tersoff pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml index a630f67ef8..2580778581 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:20 2021 -epsilon: 1e-12 +epsilon: 2e-11 skip_tests: intel prerequisites: ! | pair tersoff/mod/c diff --git a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml index 4aeae6cd1b..c590c10dc7 100644 --- a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml +++ b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml @@ -1,7 +1,7 @@ --- lammps_version: 8 Apr 2021 date_generated: Mon Apr 19 08:49:07 2021 -epsilon: 7.5e-14 +epsilon: 1.5e-13 prerequisites: ! | atom full pair lj/cut diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml index 23ee5a4b93..c08d9cf059 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:48 2021 -epsilon: 1e-13 +epsilon: 2e-13 prerequisites: ! | atom full pair lj/cut/coul/cut diff --git a/unittest/force-styles/tests/mol-pair-lj_expand.yaml b/unittest/force-styles/tests/mol-pair-lj_expand.yaml index 7f7a73df55..fd0d04a6e2 100644 --- a/unittest/force-styles/tests/mol-pair-lj_expand.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_expand.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:50 2021 -epsilon: 1e-13 +epsilon: 5e-13 prerequisites: ! | atom full pair lj/expand diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index 414c2dba21..79fac5f36e 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -29,6 +29,7 @@ using namespace LAMMPS_NS; using testing::MatchesRegex; using testing::StrEq; +using utils::read_lines_from_file; using utils::sfgets; using utils::sfread; using utils::split_words; @@ -125,6 +126,37 @@ TEST_F(FileOperationsTest, safe_fread) fclose(fp); } +TEST_F(FileOperationsTest, read_lines_from_file) +{ + char *buf = new char[MAX_BUF_SIZE]; + FILE *fp = nullptr; + MPI_Comm world = MPI_COMM_WORLD; + int me, rv; + memset(buf, 0, MAX_BUF_SIZE); + + rv = utils::read_lines_from_file(nullptr, 1, MAX_BUF_SIZE, buf, me, world); + ASSERT_EQ(rv, 1); + + MPI_Comm_rank(world, &me); + if (me == 0) { + fp = fopen("safe_file_read_test.txt", "r"); + ASSERT_NE(fp, nullptr); + } else + ASSERT_EQ(fp, nullptr); + + rv = utils::read_lines_from_file(fp, 2, MAX_BUF_SIZE / 2, buf, me, world); + ASSERT_EQ(rv, 0); + ASSERT_THAT(buf, StrEq("one line\ntwo_lines\n")); + + rv = utils::read_lines_from_file(fp, 2, MAX_BUF_SIZE / 2, buf, me, world); + ASSERT_EQ(rv, 0); + ASSERT_THAT(buf, StrEq("\nno newline\n")); + + rv = utils::read_lines_from_file(fp, 2, MAX_BUF_SIZE / 2, buf, me, world); + ASSERT_EQ(rv, 1); + delete[] buf; +} + TEST_F(FileOperationsTest, logmesg) { char buf[64];