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Merge pull request #1986 from akohlmey/correct-kokkos-docs 

Update docs and CMake scripts for Kokkos 3.0+
This commit is contained in:
Axel Kohlmeyer 2020-04-13 11:01:26 -04:00 committed by GitHub
parent d6624fe444 8b1c6cb279
commit 4abff7b4d3
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
247 changed files with 905 additions and 514 deletions
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29
cmake/CMakeLists.txt
View File

@ -64,16 +64,17 @@ if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")
set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native")
endif()
# we require C++11
# we require C++11 without extensions
set(CMAKE_CXX_STANDARD 11)
set(CMAKE_CXX_STANDARD_REQUIRED ON)
set(CMAKE_CXX_EXTENSIONS OFF)
# GNU compiler specific features for testing
if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF)
mark_as_advanced(ENABLE_COVERAGE)
if(ENABLE_COVERAGE)
set (CMAK_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
endif()
endif()
@ -239,16 +240,7 @@ if(OpenMP_FOUND)
endif()
endif()
# TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30
# GNU GCC 9.x uses settings incompatible with our use of 'default(none)' in OpenMP pragmas
# where we assume older GCC semantics. For the time being, we disable OpenMP by default
# for GCC 9.x and beyond. People may manually turn it on, but need to run the script
# src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9.
if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9))
option(BUILD_OMP "Build with OpenMP support" OFF)
else()
option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
endif()
option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
if(BUILD_OMP)
find_package(OpenMP REQUIRED)
@ -256,6 +248,17 @@ if(BUILD_OMP)
if(NOT HAVE_OMP_H_INCLUDE)
message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
endif()
if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) OR
((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 9.99.9)) OR
((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 18.99.9))
)
# GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
# Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=4)
else()
target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=3)
endif()
target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX)
endif()
@ -761,7 +764,7 @@ if(PKG_KSPACE)
message(STATUS "Using non-threaded FFTs")
endif()
if(PKG_KOKKOS)
if(KOKKOS_ENABLE_CUDA)
if(Kokkos_ENABLE_CUDA)
if (${FFT} STREQUAL "KISS")
message(STATUS "Kokkos FFT: KISS")
else()

60
cmake/LAMMPSConfig.cmake.in
View File

@ -2,20 +2,22 @@ include(CMakeFindDependencyMacro)
if(@BUILD_MPI@)
find_dependency(MPI REQUIRED CXX)
endif()
if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3")
if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3)
add_library(FFTW3::FFTW3 UNKNOWN IMPORTED)
set_target_properties(FFTW3::FFTW3 PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_INCLUDE_DIRS@")
endif()
if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F)
add_library(FFTW3F::FFTW3F UNKNOWN IMPORTED)
set_target_properties(FFTW3F::FFTW3F PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3F_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@")
if(@PKG_KSPACE@)
if(@FFT@ STREQUAL "FFTW3")
if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3)
add_library(FFTW3::FFTW3 UNKNOWN IMPORTED)
set_target_properties(FFTW3::FFTW3 PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_INCLUDE_DIRS@")
endif()
if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F)
add_library(FFTW3F::FFTW3F UNKNOWN IMPORTED)
set_target_properties(FFTW3F::FFTW3F PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3F_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@")
endif()
endif()
endif()
if(NOT @BUILD_SHARED_LIBS@)
@ -36,20 +38,22 @@ if(NOT @BUILD_SHARED_LIBS@)
if(@PKG_USER-SMD@ AND NOT @DOWNLOAD_EIGEN3@)
find_dependency(Eigen3 NO_MODULE REQUIRED)
endif()
if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@)
if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP)
add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED)
set_target_properties(FFTW3::FFTW3_OMP PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3_OMP_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_OMP_INCLUDE_DIRS@")
endif()
if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F_OMP)
add_library(FFTW3F::FFTW3F_OMP UNKNOWN IMPORTED)
set_target_properties(FFTW3F::FFTW3F_OMP PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3F_OMP_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@")
if(@PKG_KSPACE@)
if(@FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@)
if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP)
add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED)
set_target_properties(FFTW3::FFTW3_OMP PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3_OMP_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_OMP_INCLUDE_DIRS@")
endif()
if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F_OMP)
add_library(FFTW3F::FFTW3F_OMP UNKNOWN IMPORTED)
set_target_properties(FFTW3F::FFTW3F_OMP PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3F_OMP_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@")
endif()
endif()
endif()
if(@PKG_USER-SCAFACOS@ AND NOT @DOWNLOAD_SCAFACOS@)

3
cmake/Modules/Packages/KIM.cmake
View File

@ -51,6 +51,9 @@ if(DOWNLOAD_KIM)
INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api")
target_link_libraries(lammps PRIVATE LAMMPS::KIM)
add_dependencies(LAMMPS::KIM kim_build)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
endif()
else()
find_package(PkgConfig REQUIRED)
pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION})

18
cmake/Modules/Packages/KOKKOS.cmake
View File

@ -1,3 +1,16 @@
########################################################################
# consistency checks and Kokkos options/settings required by LAMMPS
if(Kokkos_ENABLE_CUDA)
message(STATUS "KOKKOS: Enabling CUDA LAMBDA function support")
set(Kokkos_ENABLE_CUDA_LAMBDA ON CACHE BOOL "" FORCE)
endif()
# Adding OpenMP compiler flags without the checks done for
# BUILD_OMP can result in compile failures. Enforce consistency.
if(Kokkos_ENABLE_OPENMP AND NOT BUILD_OMP)
message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP")
endif()
########################################################################
option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF)
option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF)
if(DOWNLOAD_KOKKOS)
@ -22,6 +35,9 @@ if(DOWNLOAD_KOKKOS)
INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})
target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)
add_dependencies(LAMMPS::KOKKOS kokkos_build)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
endif()
elseif(EXTERNAL_KOKKOS)
find_package(Kokkos 3)
if(NOT Kokkos_FOUND)
@ -64,7 +80,7 @@ if(PKG_KSPACE)
list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp)
if(KOKKOS_ENABLE_CUDA)
if(Kokkos_ENABLE_CUDA)
if(NOT ${FFT} STREQUAL "KISS")
target_compile_definitions(lammps PRIVATE -DFFT_CUFFT)
target_link_libraries(lammps PRIVATE cufft)

3
cmake/Modules/Packages/LATTE.cmake
View File

@ -27,6 +27,9 @@ if(DOWNLOAD_LATTE)
INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
target_link_libraries(lammps PRIVATE LAMMPS::LATTE)
add_dependencies(LAMMPS::LATTE latte_build)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
endif()
else()
find_package(LATTE)
if(NOT LATTE_FOUND)

3
cmake/Modules/Packages/MSCG.cmake
View File

@ -35,6 +35,9 @@ if(DOWNLOAD_MSCG)
INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
target_link_libraries(lammps PRIVATE LAMMPS::MSCG)
add_dependencies(LAMMPS::MSCG mscg_build)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
endif()
else()
find_package(MSCG)
if(NOT MSCG_FOUND)

3
cmake/Modules/Packages/USER-PLUMED.cmake
View File

@ -70,6 +70,9 @@ if(DOWNLOAD_PLUMED)
ExternalProject_get_property(plumed_build INSTALL_DIR)
add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
add_dependencies(LAMMPS::PLUMED plumed_build)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
endif()
if(PLUMED_MODE STREQUAL "STATIC")
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_WRAPPER_CXX=1")
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed.a INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")

3
cmake/Modules/Packages/USER-SCAFACOS.cmake
View File

@ -52,6 +52,9 @@ if(DOWNLOAD_SCAFACOS)
INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/libfcs.a;${INSTALL_DIR}/lib/libfcs_direct.a;${INSTALL_DIR}/lib/libfcs_ewald.a;${INSTALL_DIR}/lib/libfcs_fmm.a;${INSTALL_DIR}/lib/libfcs_p2nfft.a;${INSTALL_DIR}/lib/libfcs_p3m.a;GSL::gsl;${INSTALL_DIR}/lib/libfcs_near.a;${INSTALL_DIR}/lib/libfcs_gridsort.a;${INSTALL_DIR}/lib/libfcs_resort.a;${INSTALL_DIR}/lib/libfcs_redist.a;${INSTALL_DIR}/lib/libfcs_common.a;${INSTALL_DIR}/lib/libfcs_pnfft.a;${INSTALL_DIR}/lib/libfcs_pfft.a;${INSTALL_DIR}/lib/libfcs_fftw3_mpi.a;${INSTALL_DIR}/lib/libfcs_fftw3.a;MPI::MPI_Fortran;MPI::MPI_C")
target_link_libraries(lammps PRIVATE LAMMPS::SCAFACOS)
add_dependencies(LAMMPS::SCAFACOS scafacos_build)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
endif()
else()
find_package(PkgConfig REQUIRED)
pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos)

3
cmake/Modules/Packages/USER-SMD.cmake
View File

@ -18,6 +18,9 @@ if(DOWNLOAD_EIGEN3)
set_target_properties(LAMMPS::EIGEN3 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}")
target_link_libraries(lammps PRIVATE LAMMPS::EIGEN3)
add_dependencies(LAMMPS::EIGEN3 Eigen3_build)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
endif()
else()
find_package(Eigen3 NO_MODULE)
mark_as_advanced(Eigen3_DIR)

3
cmake/Modules/Packages/VORONOI.cmake
View File

@ -35,6 +35,9 @@ if(DOWNLOAD_VORO)
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/src")
target_link_libraries(lammps PRIVATE LAMMPS::VORO)
add_dependencies(LAMMPS::VORO voro_build)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
endif()
else()
find_package(VORO)
if(NOT VORO_FOUND)

5
cmake/Modules/Testing.cmake
View File

@ -28,7 +28,7 @@ if(ENABLE_TESTING AND BUILD_EXE)
"https://github.com/lammps/lammps-testing in LAMMPS_TESTING_SOURCE_DIR")
endif()
add_test(ShowHelp ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -help)
add_test(NAME ShowHelp COMMAND $<TARGET_FILE:lmp> -help)
if(EXISTS ${LAMMPS_TESTING_SOURCE_DIR})
message(STATUS "Running test discovery...")
@ -42,8 +42,7 @@ if(ENABLE_TESTING AND BUILD_EXE)
string(REPLACE "-" "_" TEST_NAME ${TEST_NAME})
string(REPLACE "+" "_" TEST_NAME ${TEST_NAME})
set(TEST_NAME "test_core_${TEST_NAME}_serial")
add_test(${TEST_NAME} ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -in ${SCRIPT_NAME})
set_tests_properties(${TEST_NAME} PROPERTIES WORKING_DIRECTORY ${PARENT_DIR})
add_test(NAME ${TEST_NAME} COMMAND $<TARGET_FILE:lmp> -in ${SCRIPT_NAME} WORKING_DIRECTORY ${PARENT_DIR})
endforeach()
list(LENGTH TEST_SCRIPTS NUM_TESTS)

10
cmake/README.md
View File

@ -264,6 +264,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
</dl>
</td>
</tr>
<tr>
<td><code>LAMMPS_OMP_COMPAT</code></td>
<td>Workaround for backwards-incompatible changes regarding predetermined sharing modes in OpenMP 4.x. A value of 3 or 4 should be used, reflecting the version of the OpenMP spec that is implemented by the compiler.</td>
<td>
<dl>
<dt><code>3</code> (default except for known OMP 4.0 compilers)</dt>
<dt><code>4</code></dt>
</dl>
</td>
</tr>
<tr>
<td><code>LAMMPS_MEMALIGN</code></td>
<td>controls the alignment of blocks of memory allocated by LAMMPS</td>

11
cmake/presets/kokkos-cuda.cmake Normal file
View File

@ -0,0 +1,11 @@
# preset that enables KOKKOS and selects CUDA compilation with OpenMP
# enabled as well. This preselects CC 5.0 as default GPU arch, since
# that is compatible with all higher CC, but not the default CC 3.5
set(PKG_KOKKOS ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_CUDA ON CACHE BOOL "" FORCE)
set(Kokkos_ARCH_MAXWELL50 on CACHE BOOL "" FORCE)
set(BUILD_OMP ON CACHE BOOL "" FORCE)
get_filename_component(NVCC_WRAPPER_CMD ${CMAKE_CURRENT_SOURCE_DIR}/../lib/kokkos/bin/nvcc_wrapper ABSOLUTE)
set(CMAKE_CXX_COMPILER ${NVCC_WRAPPER_CMD} CACHE FILEPATH "" FORCE)

6
cmake/presets/kokkos-openmp.cmake Normal file
View File

@ -0,0 +1,6 @@
# preset that enables KOKKOS and selects OpenMP (only) compilation
set(PKG_KOKKOS ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_CUDA OFF CACHE BOOL "" FORCE)
set(BUILD_OMP ON CACHE BOOL "" FORCE)

5
cmake/presets/kokkos-serial.cmake Normal file
View File

@ -0,0 +1,5 @@
# preset that enables KOKKOS and selects serial compilation only
set(PKG_KOKKOS ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_OPENMP OFF CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_CUDA OFF CACHE BOOL "" FORCE)

17
doc/src/Build_basics.rst
View File

@ -142,14 +142,15 @@ please refer to its documentation.
**OpenMP Compiler compatibility info**\ :
Some compilers do not fully support the ``default(none)`` directive
and others (e.g. GCC version 9 and beyond) may implement OpenMP 4.0
semantics, which are incompatible with the OpenMP 3.1 semantics used
in LAMMPS (for maximal compatibility with compiler versions in use).
In those case, all ``default(none)`` directives (which aid in detecting
incorrect and unwanted sharing) can be replaced with ``default(shared)``
while dropping all ``shared()`` directives. The script
'src/USER-OMP/hack_openmp_for_pgi_gcc9.sh' can be used to automate
this conversion.
and others (e.g. GCC version 9 and beyond, Clang version 10 and later)
may implement strict OpenMP 4.0 and later semantics, which are incompatible
with the OpenMP 3.1 semantics used in LAMMPS for maximal compatibility
with compiler versions in use. If compilation with OpenMP enabled fails
because of your compiler requiring strict OpenMP 4.0 semantic, you can
change the behavior by adding ``-D LAMMPS_OMP_COMPAT=4`` to the ``LMP_INC``
variable in your makefile, or add it to the command line while configuring
with CMake. CMake will detect the suitable setting for the GNU, Clang,
and Intel compilers.
----------

210
doc/src/Build_extras.rst
View File

@ -307,74 +307,131 @@ using. For example:
.. _kokkos:
KOKKOS package
---------------------------
--------------
To build with this package, you must choose which hardware you want to
build for, either CPUs (multi-threading via OpenMP) or KNLs (OpenMP)
or GPUs (NVIDIA Cuda).
Using the KOKKOS package requires choosing several settings. You have
to select whether you want to compile with parallelization on the host
and whether you want to include offloading of calculations to a device
(e.g. a GPU). The default setting is to have no host parallelization
and no device offloading. In addition, you can select the hardware
architecture to select the instruction set. Since most hardware is
backward compatible, you may choose settings for an older architecture
to have an executable that will run on this and newer architectures.
For a CMake or make build, these are the possible choices for the
``KOKKOS_ARCH`` settings described below. Note that for CMake, these are
really Kokkos variables, not LAMMPS variables. Hence you must use
case-sensitive values, e.g. BDW, not bdw.
.. note::
* AMDAVX = AMD 64-bit x86 CPUs
* EPYC = AMD EPYC Zen class CPUs
* ARMv80 = ARMv8.0 Compatible CPU
* ARMv81 = ARMv8.1 Compatible CPU
* ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU
* ARMv8-TX2 = ARMv8 Cavium ThunderX2 CPU
* WSM = Intel Westmere CPUs
* SNB = Intel Sandy/Ivy Bridge CPUs
* HSW = Intel Haswell CPUs
* BDW = Intel Broadwell Xeon E-class CPUs
* SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512)
* KNC = Intel Knights Corner Xeon Phi
* KNL = Intel Knights Landing Xeon Phi
* BGQ = IBM Blue Gene/Q CPUs
* Power7 = IBM POWER8 CPUs
* Power8 = IBM POWER8 CPUs
* Power9 = IBM POWER9 CPUs
* Kepler = NVIDIA Kepler default (generation CC 3.5)
* Kepler30 = NVIDIA Kepler generation CC 3.0
* Kepler32 = NVIDIA Kepler generation CC 3.2
* Kepler35 = NVIDIA Kepler generation CC 3.5
* Kepler37 = NVIDIA Kepler generation CC 3.7
* Maxwell = NVIDIA Maxwell default (generation CC 5.0)
* Maxwell50 = NVIDIA Maxwell generation CC 5.0
* Maxwell52 = NVIDIA Maxwell generation CC 5.2
* Maxwell53 = NVIDIA Maxwell generation CC 5.3
* Pascal60 = NVIDIA Pascal generation CC 6.0
* Pascal61 = NVIDIA Pascal generation CC 6.1
* Volta70 = NVIDIA Volta generation CC 7.0
* Volta72 = NVIDIA Volta generation CC 7.2
* Turing75 = NVIDIA Turing generation CC 7.5
NVIDIA GPUs with CC 5.0 (Maxwell) and newer are not compatible with
CC 3.x (Kepler). If you run Kokkos on a newer architecture than what
LAMMPS was compiled with, there will be a significant delay during
device initialization since the just-in-time compiler has to
recompile the GPU kernel code for the new hardware.
**CMake build**\ :
The settings discussed below have been tested with LAMMPS and are
confirmed to work. Kokkos is an active project with ongoing improvements
and projects working on including support for additional architectures.
More information on Kokkos can be found on the
`Kokkos GitHub project <https://github.com/kokkos>`_.
Available Architecture settings
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
These are the possible choices for the Kokkos architecture ID. They must
be specified in uppercase.
.. list-table::
:header-rows: 0
:widths: auto
* - **Arch-ID**
- **Description**
* - AMDAVX
- AMD 64-bit x86 CPU (AVX 1)
* - EPYC
- AMD EPYC Zen class CPU (AVX 2)
* - ARMV80
- ARMv8.0 Compatible CPU
* - ARMV81
- ARMv8.1 Compatible CPU
* - ARMV8_THUNDERX
- ARMv8 Cavium ThunderX CPU
* - ARMV8_THUNDERX2
- ARMv8 Cavium ThunderX2 CPU
* - WSM
- Intel Westmere CPU (SSE 4.2)
* - SNB
- Intel Sandy/Ivy Bridge CPU (AVX 1)
* - HSW
- Intel Haswell CPU (AVX 2)
* - BDW
- Intel Broadwell Xeon E-class CPU (AVX 2 + transactional mem)
* - SKX
- Intel Sky Lake Xeon E-class HPC CPU (AVX512 + transactional mem)
* - KNC
- Intel Knights Corner Xeon Phi
* - KNL
- Intel Knights Landing Xeon Phi
* - BGQ
- IBM Blue Gene/Q CPU
* - POWER7
- IBM POWER8 CPU
* - POWER8
- IBM POWER8 CPU
* - POWER9
- IBM POWER9 CPU
* - KEPLER30
- NVIDIA Kepler generation CC 3.0 GPU
* - KEPLER32
- NVIDIA Kepler generation CC 3.2 GPU
* - KEPLER35
- NVIDIA Kepler generation CC 3.5 GPU
* - KEPLER37
- NVIDIA Kepler generation CC 3.7 GPU
* - MAXWELL50
- NVIDIA Maxwell generation CC 5.0 GPU
* - MAXWELL52
- NVIDIA Maxwell generation CC 5.2 GPU
* - MAXWELL53
- NVIDIA Maxwell generation CC 5.3 GPU
* - PASCAL60
- NVIDIA Pascal generation CC 6.0 GPU
* - PASCAL61
- NVIDIA Pascal generation CC 6.1 GPU
* - VOLTA70
- NVIDIA Volta generation CC 7.0 GPU
* - VOLTA72
- NVIDIA Volta generation CC 7.2 GPU
* - TURING75
- NVIDIA Turing generation CC 7.5 GPU
CMake build settings:
^^^^^^^^^^^^^^^^^^^^^
For multicore CPUs using OpenMP, set these 2 variables.
.. code-block:: bash
-D KOKKOS_ARCH=archCPU # archCPU = CPU from list above
-D KOKKOS_ENABLE_OPENMP=yes
-D Kokkos_ARCH_CPUARCH=yes # CPUARCH = CPU from list above
-D Kokkos_ENABLE_OPENMP=yes
-D BUILD_OMP=yes
For Intel KNLs using OpenMP, set these 2 variables:
Please note that enabling OpenMP for KOKKOS requires that OpenMP is
also :ref:`enabled for the rest of LAMMPS <serial>`.
For Intel KNLs using OpenMP, set these variables:
.. code-block:: bash
-D KOKKOS_ARCH=KNL
-D KOKKOS_ENABLE_OPENMP=yes
-D Kokkos_ARCH_KNL=yes
-D Kokkos_ENABLE_OPENMP=yes
For NVIDIA GPUs using CUDA, set these 4 variables:
For NVIDIA GPUs using CUDA, set these variables:
.. code-block:: bash
-D KOKKOS_ARCH="archCPU;archGPU" # archCPU = CPU from list above that is hosting the GPU
# archGPU = GPU from list above
-D KOKKOS_ENABLE_CUDA=yes
-D KOKKOS_ENABLE_OPENMP=yes
-D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper
-D Kokkos_ARCH_CPUARCH=yes # CPUARCH = CPU from list above
-D Kokkos_ARCH_GPUARCH=yes # GPUARCH = GPU from list above
-D Kokkos_ENABLE_CUDA=yes
-D Kokkos_ENABLE_OPENMP=yes
-D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper
The wrapper value is the Cuda nvcc compiler wrapper provided in the
Kokkos library: ``lib/kokkos/bin/nvcc_wrapper``\ . The setting should
@ -382,20 +439,35 @@ include the full path name to the wrapper, e.g.
.. code-block:: bash
-D CMAKE_CXX_COMPILER=/home/username/lammps/lib/kokkos/bin/nvcc_wrapper
-D CMAKE_CXX_COMPILER=${HOME}/lammps/lib/kokkos/bin/nvcc_wrapper
**Traditional make**\ :
To simplify the compilation, three preset files are included in the
``cmake/presets`` folder, ``kokkos-serial.cmake``, ``kokkos-openmp.cmake``,
and ``kokkos-cuda.cmake``. They will enable the KOKKOS package and
enable some hardware choice. So to compile with OpenMP host parallelization,
CUDA device parallelization (for GPUs with CC 5.0 and up) with some
common packages enabled, you can do the following:
.. code-block:: bash
mkdir build-kokkos-cuda
cd build-kokkos-cuda
cmake -C ../cmake/presets/minimal.cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake
cmake --build .
Traditional make settings:
^^^^^^^^^^^^^^^^^^^^^^^^^^
Choose which hardware to support in ``Makefile.machine`` via
``KOKKOS_DEVICES`` and ``KOKKOS_ARCH`` settings. See the
``src/MAKE/OPTIONS/Makefile.kokkos\*`` files for examples.
``src/MAKE/OPTIONS/Makefile.kokkos*`` files for examples.
For multicore CPUs using OpenMP:
.. code-block:: make
KOKKOS_DEVICES = OpenMP
KOKKOS_ARCH = archCPU # archCPU = CPU from list above
KOKKOS_ARCH = CPUARCH # CPUARCH = CPU from list above
For Intel KNLs using OpenMP:
@ -409,22 +481,28 @@ For NVIDIA GPUs using CUDA:
.. code-block:: make
KOKKOS_DEVICES = Cuda
KOKKOS_ARCH = archCPU,archGPU # archCPU = CPU from list above that is hosting the GPU
# archGPU = GPU from list above
FFT_INC = -DFFT_CUFFT # enable use of cuFFT (optional)
FFT_LIB = -lcufft # link to cuFFT library
KOKKOS_ARCH = CPUARCH,GPUARCH # CPUARCH = CPU from list above that is hosting the GPU
# GPUARCH = GPU from list above
FFT_INC = -DFFT_CUFFT # enable use of cuFFT (optional)
FFT_LIB = -lcufft # link to cuFFT library
For GPUs, you also need the following 2 lines in your Makefile.machine
before the CC line is defined, in this case for use with OpenMPI mpicxx.
The 2 lines define a nvcc wrapper compiler, which will use nvcc for
compiling CUDA files and use a C++ compiler for non-Kokkos, non-CUDA
files.
For GPUs, you also need the following lines in your ``Makefile.machine``
before the CC line is defined. They tell ``mpicxx`` to use an ``nvcc``
compiler wrapper, which will use ``nvcc`` for compiling CUDA files and a
C++ compiler for non-Kokkos, non-CUDA files.
.. code-block:: make
# For OpenMPI
KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
CC = mpicxx
CC = mpicxx
.. code-block:: make
# For MPICH and derivatives
KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
CC = mpicxx -cxx=$(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
----------
@ -463,7 +541,7 @@ args:
$ make lib-latte args="-b" # download and build in lib/latte/LATTE-master
$ make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte
$ make lib-latte args="-b -m gfortran" # download and build in lib/latte and
# copy Makefile.lammps.gfortran to Makefile.lammps
# copy Makefile.lammps.gfortran to Makefile.lammps
Note that 3 symbolic (soft) links, "includelink" and "liblink" and
"filelink.o", are created in lib/latte to point into the LATTE home

2
doc/src/Commands_removed.rst
View File

@ -48,7 +48,7 @@ The USER-CUDA package had been removed, since it had been unmaintained
for a long time and had known bugs and problems. Significant parts of
the design were transferred to the
:ref:`KOKKOS package <PKG-KOKKOS>`, which has similar
performance characteristics on Nvidia GPUs. Both, the KOKKOS
performance characteristics on NVIDIA GPUs. Both, the KOKKOS
and the :ref:`GPU package <PKG-GPU>` are maintained
and allow running LAMMPS with GPU acceleration.

2
doc/src/Speed_compare.rst
View File

@ -87,7 +87,7 @@ section below for examples where this has been done.
* The GPU package requires neighbor lists to be built on the CPU when using
exclusion lists, or a triclinic simulation box.
* The GPU package can be compiled for CUDA or OpenCL and thus supports
both, Nvidia and AMD GPUs well. On Nvidia hardware, using CUDA is typically
both, NVIDIA and AMD GPUs well. On NVIDIA hardware, using CUDA is typically
resulting in equal or better performance over OpenCL.
* OpenCL in the GPU package does theoretically also support Intel CPUs or
Intel Xeon Phi, but the native support for those in KOKKOS (or USER-INTEL)

2
doc/src/Speed_packages.rst
View File

@ -20,7 +20,7 @@ standard or user packages:
+-----------------------------------------+-------------------------------------------------------+
| :doc:`USER-INTEL Package <Speed_intel>` | for Intel CPUs and Intel Xeon Phi |
+-----------------------------------------+-------------------------------------------------------+
| :doc:`KOKKOS Package <Speed_kokkos>` | for Nvidia GPUs, Intel Xeon Phi, and OpenMP threading |
| :doc:`KOKKOS Package <Speed_kokkos>` | for NVIDIA GPUs, Intel Xeon Phi, and OpenMP threading |
+-----------------------------------------+-------------------------------------------------------+
| :doc:`USER-OMP Package <Speed_omp>` | for OpenMP threading and generic CPU optimizations |
+-----------------------------------------+-------------------------------------------------------+

2
doc/src/pair_cosine_squared.rst
View File

@ -46,7 +46,7 @@ Style *cosine/squared* computes a potential of the form
E =
\begin{cases}
-\epsilon& \quad r < \sigma \\
-\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)&\quad \sigma \leq r < r_c \\
-\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)^2&\quad \sigma \leq r < r_c \\
0& \quad r \geq r_c
\end{cases}

3
doc/utils/sphinx-config/false_positives.txt
View File

@ -1735,6 +1735,7 @@ Melchor
Meloni
Melrose
Mem
mem
memalign
MEMALIGN
membered
@ -2105,7 +2106,6 @@ nvc
nvcc
nve
nvidia
Nvidia
nvk
nvt
Nwait
@ -2960,6 +2960,7 @@ traceless
tradeoff
traj
Tranchida
transactional
transferability
translational
Translational

5
src/MPIIO/dump_atom_mpiio.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Paul Coffman (IBM)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dump_atom_mpiio.h"
#include <cmath>
#include <cstdlib>
@ -587,7 +588,7 @@ int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;
@ -677,7 +678,7 @@ int DumpAtomMPIIO::convert_noimage_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;

3
src/MPIIO/dump_cfg_mpiio.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Paul Coffman (IBM)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dump_cfg_mpiio.h"
#include <cmath>
#include <cstdlib>
@ -365,7 +366,7 @@ int DumpCFGMPIIO::convert_string_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;

3
src/MPIIO/dump_custom_mpiio.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Paul Coffman (IBM)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dump_custom_mpiio.h"
#include <cmath>
#include <cstdlib>
@ -612,7 +613,7 @@ int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;

3
src/MPIIO/dump_xyz_mpiio.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Paul Coffman (IBM)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dump_xyz_mpiio.h"
#include <cmath>
#include <cstdlib>
@ -350,7 +351,7 @@ int DumpXYZMPIIO::convert_string_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;

4
src/USER-CGDNA/bond_oxdna_fene.cpp
View File

@ -221,7 +221,7 @@ void BondOxdnaFene::compute(int eflag, int vflag)
TAGINT_FORMAT " " TAGINT_FORMAT " %g",
update->ntimestep,atom->tag[a],atom->tag[b],r);
error->warning(FLERR,str,0);
if (rlogarg <= -8.0) error->one(FLERR,"Bad FENE bond");
rlogarg = 0.1;
}
fbond = -k[type]*rr0/rlogarg/Deltasq/r;
@ -421,7 +421,7 @@ double BondOxdnaFene::single(int type, double rsq, int /*i*/, int /*j*/,
sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g",
update->ntimestep,sqrt(rsq));
error->warning(FLERR,str,0);
if (rlogarg <= -8.0) error->one(FLERR,"Bad FENE bond");
rlogarg = 0.1;
}
double eng = -0.5 * k[type]*log(rlogarg);

3
src/USER-DIFFRACTION/compute_saed.cpp
View File

@ -15,6 +15,7 @@
Contributing authors: Shawn Coleman & Douglas Spearot (Arkansas)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "compute_saed.h"
#include <mpi.h>
#include <cmath>
@ -418,7 +419,7 @@ void ComputeSAED::compute_vector()
double frac = 0.1;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(offset,ASFSAED,typelocal,xlocal,Fvec,m,frac)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(offset,ASFSAED,typelocal,xlocal,Fvec,m,frac)
#endif
{
double *f = new double[ntypes]; // atomic structure factor by type

3
src/USER-DIFFRACTION/compute_xrd.cpp
View File

@ -16,6 +16,7 @@
Updated: 06/17/2015-2
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "compute_xrd.h"
#include <mpi.h>
#include <cmath>
@ -353,7 +354,7 @@ void ComputeXRD::compute_array()
double frac = 0.1;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(typelocal,xlocal,Fvec,m,frac,ASFXRD)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(typelocal,xlocal,Fvec,m,frac,ASFXRD)
#endif
{
double *f = new double[ntypes]; // atomic structure factor by type

3
src/USER-INTEL/angle_charmm_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include <cstdlib>
#include "angle_charmm_intel.h"
@ -134,7 +135,7 @@ void AngleCharmmIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/angle_harmonic_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include <cstdlib>
#include "angle_harmonic_intel.h"
@ -134,7 +135,7 @@ void AngleHarmonicIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/bond_fene_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Stan Moore (Sandia)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include <cstdlib>
#include "bond_fene_intel.h"
@ -127,7 +128,7 @@ void BondFENEIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/bond_harmonic_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include <cstdlib>
#include "bond_harmonic_intel.h"
@ -127,7 +128,7 @@ void BondHarmonicIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

5
src/USER-INTEL/dihedral_charmm_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include "dihedral_charmm_intel.h"
@ -148,7 +149,7 @@ void DihedralCharmmIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
opv0,opv1,opv2,opv3,opv4,opv5)
@ -522,7 +523,7 @@ void DihedralCharmmIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
opv0,opv1,opv2,opv3,opv4,opv5)

3
src/USER-INTEL/dihedral_fourier_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include "dihedral_fourier_intel.h"
@ -127,7 +128,7 @@ void DihedralFourierIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/dihedral_harmonic_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include "dihedral_harmonic_intel.h"
@ -127,7 +128,7 @@ void DihedralHarmonicIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/dihedral_opls_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include "dihedral_opls_intel.h"
@ -131,7 +132,7 @@ void DihedralOPLSIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/fix_intel.cpp
View File

@ -16,6 +16,7 @@
Anupama Kurpad (Intel) - Host Affinitization
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_intel.h"
#include "comm.h"
#include "error.h"
@ -220,7 +221,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
comm->nthreads = nomp;
} else {
int nthreads;
#pragma omp parallel default(none) shared(nthreads)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthreads)
nthreads = omp_get_num_threads();
comm->nthreads = nthreads;
}

3
src/USER-INTEL/improper_cvff_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include <cstdlib>
@ -138,7 +139,7 @@ void ImproperCvffIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/improper_harmonic_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include <cstdlib>
@ -139,7 +140,7 @@ void ImproperHarmonicIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/npair_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "comm.h"
#include "domain.h"
#include "timer.h"
@ -263,7 +264,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(overflow, nstencilp, binstart, binend)
#endif
{

31
src/USER-INTEL/pppm_disp_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing authors: William McDoniel (RWTH Aachen University)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cstdlib>
#include <cmath>
@ -729,7 +730,7 @@ void PPPMDispIntel::particle_map(double delx, double dely, double delz,
int flag = 0;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr, delx, dely, delz, sft, p2g, nup, nlow, nxlo,\
nylo, nzlo, nxhi, nyhi, nzhi) reduction(+:flag) if(!_use_lrt)
#endif
@ -803,7 +804,7 @@ void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, nlocal, global_density) if(!_use_lrt)
#endif
{
@ -909,7 +910,7 @@ void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> * /*buffers*/)
// reduce all the perthread_densities into global_density
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, global_density) if(!_use_lrt)
#endif
{
@ -951,7 +952,7 @@ void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, nlocal, global_density) if(!_use_lrt)
#endif
{
@ -1059,7 +1060,7 @@ void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> * /*buffers*/)
// reduce all the perthread_densities into global_density
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, global_density) if(!_use_lrt)
#endif
{
@ -1234,7 +1235,7 @@ void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, nlocal, global_density) if(!_use_lrt)
#endif
{
@ -1343,7 +1344,7 @@ void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> * /*buffers*/)
// reduce all the perthread_densities into global_density
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, global_density) if(!_use_lrt)
#endif
{
@ -1386,7 +1387,7 @@ void PPPMDispIntel::fieldforce_c_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -1536,7 +1537,7 @@ void PPPMDispIntel::fieldforce_c_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -1734,7 +1735,7 @@ void PPPMDispIntel::fieldforce_g_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -1881,7 +1882,7 @@ void PPPMDispIntel::fieldforce_g_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -2078,7 +2079,7 @@ void PPPMDispIntel::fieldforce_a_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -2312,7 +2313,7 @@ void PPPMDispIntel::fieldforce_a_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR * _noalias const particle_ekz6 = this->particle_ekz6;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -2603,7 +2604,7 @@ void PPPMDispIntel::fieldforce_none_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -2762,7 +2763,7 @@ void PPPMDispIntel::fieldforce_none_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{

11
src/USER-INTEL/pppm_intel.cpp
View File

@ -18,6 +18,7 @@
W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cstdlib>
#include <cmath>
@ -372,7 +373,7 @@ void PPPMIntel::particle_map(IntelBuffers<flt_t,acc_t> *buffers)
error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) reduction(+:flag) if(!_use_lrt)
#endif
{
@ -446,7 +447,7 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, nlocal, global_density) if(!_use_lrt)
#endif
{
@ -549,7 +550,7 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
// reduce all the perthread_densities into global_density
if (nthr > 1) {
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, global_density) if(!_use_lrt)
#endif
{
@ -598,7 +599,7 @@ void PPPMIntel::fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers)
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -749,7 +750,7 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{

8
src/USER-OMP/README
View File

@ -9,11 +9,3 @@ doc/Section_accelerate.html, sub-section 5.2
The person who created this package is Axel Kohlmeyer at Temple U
(akohlmey at gmail.com). Contact him directly if you have questions.
--------------------------
This directory also contains a shell script:
hack_openmp_for_pgi.sh
which will convert OpenMP directives in src files
into a form compatible with the PGI compiler.

3
src/USER-OMP/angle_charmm_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_charmm_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCharmmOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_class2_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_class2_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleClass2OMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_delta_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_delta_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineDeltaOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_periodic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_periodic_omp.h"
#include <cmath>
#include "atom.h"
@ -49,7 +50,7 @@ void AngleCosinePeriodicOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_shift_exp_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_shift_exp_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineShiftExpOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_shift_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_shift_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineShiftOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_squared_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_squared_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineSquaredOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_dipole_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_dipole_omp.h"
#include <cmath>
#include "atom.h"
@ -51,7 +52,7 @@ void AngleDipoleOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_fourier_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_fourier_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleFourierOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_fourier_simple_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_fourier_simple_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleFourierSimpleOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_harmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_harmonic_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_quartic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_quartic_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleQuarticOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_sdk_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_sdk_omp.h"
#include <cmath>
#include "atom.h"
@ -49,7 +50,7 @@ void AngleSDKOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_table_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_table_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleTableOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_class2_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_class2_omp.h"
#include "atom.h"
#include "comm.h"
@ -47,7 +48,7 @@ void BondClass2OMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_fene_expand_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_fene_expand_omp.h"
#include "atom.h"
#include "comm.h"
@ -48,7 +49,7 @@ void BondFENEExpandOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_fene_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_fene_omp.h"
#include "atom.h"
#include "comm.h"
@ -48,7 +49,7 @@ void BondFENEOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_gromos_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_gromos_omp.h"
#include "atom.h"
#include "comm.h"
@ -44,7 +45,7 @@ void BondGromosOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_harmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_harmonic_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_harmonic_shift_cut_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_harmonic_shift_cut_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondHarmonicShiftCutOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_harmonic_shift_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_harmonic_shift_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondHarmonicShiftOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_morse_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_morse_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondMorseOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_nonlinear_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_nonlinear_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondNonlinearOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_quartic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_quartic_omp.h"
#include "atom.h"
#include "comm.h"
@ -52,7 +53,7 @@ void BondQuarticOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_table_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_table_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondTableOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_charmm_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dihedral_charmm_omp.h"
#include <cmath>
#include "atom.h"
@ -56,7 +57,7 @@ void DihedralCharmmOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_class2_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_class2_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralClass2OMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_cosine_shift_exp_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralCosineShiftExpOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_fourier_omp.cpp
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@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dihedral_fourier_omp.h"
#include <cmath>
#include "atom.h"
@ -49,7 +50,7 @@ void DihedralFourierOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_harmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_harmonic_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_helix_omp.cpp
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@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_helix_omp.h"
#include "atom.h"
@ -53,7 +54,7 @@ void DihedralHelixOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_multi_harmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_multi_harmonic_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralMultiHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_nharmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_nharmonic_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralNHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_opls_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_opls_omp.h"
#include "atom.h"
@ -51,7 +52,7 @@ void DihedralOPLSOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_quadratic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_quadratic_omp.h"
#include "atom.h"
@ -51,7 +52,7 @@ void DihedralQuadraticOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_table_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dihedral_table_omp.h"
#include <cmath>
#include "atom.h"
@ -113,7 +114,7 @@ void DihedralTableOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

7
src/USER-OMP/domain_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author : Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "accelerator_omp.h"
#include "atom.h"
@ -45,7 +46,7 @@ void DomainOMP::pbc()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
imageint idim,otherdims;
@ -143,7 +144,7 @@ void DomainOMP::lamda2x(int n)
const int num = n;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < num; i++) {
x[i].x = h[0]*x[i].x + h[5]*x[i].y + h[4]*x[i].z + boxlo[0];
@ -163,7 +164,7 @@ void DomainOMP::x2lamda(int n)
const int num = n;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < num; i++) {
double delta0 = x[i].x - boxlo[0];

5
src/USER-OMP/ewald_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "ewald_omp.h"
#include <mpi.h>
#include <cmath>
@ -104,7 +105,7 @@ void EwaldOMP::compute(int eflag, int vflag)
v0=v1=v2=v3=v4=v5=0.0;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag) reduction(+:eng_tmp,v0,v1,v2,v3,v4,v5)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) reduction(+:eng_tmp,v0,v1,v2,v3,v4,v5)
#endif
{
@ -234,7 +235,7 @@ void EwaldOMP::eik_dot_r()
const int nthreads = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
int i,ifrom,ito,k,l,m,n,ic,tid;

5
src/USER-OMP/fix_gravity_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_gravity_omp.h"
#include "atom.h"
#include "update.h"
@ -69,7 +70,7 @@ void FixGravityOMP::post_force(int /* vflag */)
if (rmass) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(-:grav)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(-:grav)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -81,7 +82,7 @@ void FixGravityOMP::post_force(int /* vflag */)
}
} else {
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(-:grav)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(-:grav)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {

9
src/USER-OMP/fix_neigh_history_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_neigh_history_omp.h"
#include <cstring>
#include "my_page.h"
@ -73,7 +74,7 @@ void FixNeighHistoryOMP::pre_exchange_onesided()
maxpartner = 0;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
@ -199,7 +200,7 @@ void FixNeighHistoryOMP::pre_exchange_newton()
for (int i = 0; i < nall_neigh; i++) npartner[i] = 0;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
@ -373,7 +374,7 @@ void FixNeighHistoryOMP::pre_exchange_no_newton()
maxpartner = 0;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
@ -525,7 +526,7 @@ void FixNeighHistoryOMP::post_neighbor()
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{

9
src/USER-OMP/fix_nh_asphere_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cstring>
#include <cstdlib>
#include <cmath>
@ -82,7 +83,7 @@ void FixNHAsphereOMP::nve_v()
// merged with FixNHOMP instead of calling it for the COM update.
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -122,7 +123,7 @@ void FixNHAsphereOMP::nve_x()
// principal moments of inertia
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -163,7 +164,7 @@ void FixNHAsphereOMP::nh_v_temp()
if (which == NOBIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -177,7 +178,7 @@ void FixNHAsphereOMP::nh_v_temp()
}
} else if (which == BIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double buf[3];

19
src/USER-OMP/fix_nh_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing authors: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nh_omp.h"
#include <cmath>
#include "atom.h"
@ -57,7 +58,7 @@ void FixNHOMP::remap()
if (allremap) domain->x2lamda(nlocal);
else {
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
@ -207,7 +208,7 @@ void FixNHOMP::remap()
if (allremap) domain->lamda2x(nlocal);
else {
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
@ -235,7 +236,7 @@ void FixNHOMP::nh_v_press()
if (which == NOBIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -253,7 +254,7 @@ void FixNHOMP::nh_v_press()
}
} else if (which == BIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double buf[3];
@ -289,7 +290,7 @@ void FixNHOMP::nve_v()
if (atom->rmass) {
const double * _noalias const rmass = atom->rmass;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -303,7 +304,7 @@ void FixNHOMP::nve_v()
const double *_noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -330,7 +331,7 @@ void FixNHOMP::nve_x()
// x update by full step only for atoms in group
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -352,7 +353,7 @@ void FixNHOMP::nh_v_temp()
if (which == NOBIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -363,7 +364,7 @@ void FixNHOMP::nh_v_temp()
}
} else if (which == BIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double buf[3];

7
src/USER-OMP/fix_nh_sphere_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nh_sphere_omp.h"
#include "atom.h"
#include "compute.h"
@ -85,7 +86,7 @@ void FixNHSphereOMP::nve_v()
// 4 cases depending on radius vs shape and rmass vs mass
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -115,7 +116,7 @@ void FixNHSphereOMP::nh_v_temp()
if (which == NOBIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -129,7 +130,7 @@ void FixNHSphereOMP::nh_v_temp()
}
} else if (which == BIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double buf[3];

9
src/USER-OMP/fix_nve_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nve_omp.h"
#include "atom.h"
@ -41,7 +42,7 @@ void FixNVEOMP::initial_integrate(int /* vflag */)
if (atom->rmass) {
const double * const rmass = atom->rmass;
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -58,7 +59,7 @@ void FixNVEOMP::initial_integrate(int /* vflag */)
const double * const mass = atom->mass;
const int * const type = atom->type;
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -87,7 +88,7 @@ void FixNVEOMP::final_integrate()
if (atom->rmass) {
const double * const rmass = atom->rmass;
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -101,7 +102,7 @@ void FixNVEOMP::final_integrate()
const double * const mass = atom->mass;
const int * const type = atom->type;
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {

9
src/USER-OMP/fix_nve_sphere_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nve_sphere_omp.h"
#include <cmath>
#include "atom.h"
@ -49,7 +50,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */)
// update v,x,omega for all particles
// d_omega/dt = torque / inertia
#if defined(_OPENMP)
#pragma omp parallel for default(none)
#pragma omp parallel for LMP_DEFAULT_NONE
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -76,7 +77,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */)
double * const * const mu = atom->mu;
if (dlm == NODLM) {
#if defined(_OPENMP)
#pragma omp parallel for default(none)
#pragma omp parallel for LMP_DEFAULT_NONE
#endif
for (int i = 0; i < nlocal; i++) {
double g0,g1,g2,msq,scale;
@ -95,7 +96,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */)
}
} else {
#if defined(_OPENMP)
#pragma omp parallel for default(none)
#pragma omp parallel for LMP_DEFAULT_NONE
#endif
// Integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme
for (int i = 0; i < nlocal; i++) {
@ -223,7 +224,7 @@ void FixNVESphereOMP::final_integrate()
// d_omega/dt = torque / inertia
#if defined(_OPENMP)
#pragma omp parallel for default(none)
#pragma omp parallel for LMP_DEFAULT_NONE
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {

3
src/USER-OMP/fix_nvt_sllod_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nvt_sllod_omp.h"
#include <cstring>
#include "math_extra.h"
@ -114,7 +115,7 @@ void FixNVTSllodOMP::nh_v_temp()
MathExtra::multiply_shape_shape(domain->h_rate,domain->h_inv,h_two);
#if defined(_OPENMP)
#pragma omp parallel for default(none) shared(h_two) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(h_two) schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double vdelu0,vdelu1,vdelu2,buf[3];

9
src/USER-OMP/fix_omp.cpp
View File

@ -16,6 +16,7 @@
OpenMP based threading support for LAMMPS
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
@ -70,7 +71,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
if (narg > 3) {
#if defined(_OPENMP)
if (strcmp(arg[3],"0") == 0)
#pragma omp parallel default(none) shared(nthreads)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthreads)
nthreads = omp_get_num_threads();
else
nthreads = force->inumeric(FLERR,arg[3]);
@ -134,7 +135,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
thr = new ThrData *[nthreads];
_nthr = nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(lmp)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(lmp)
#endif
{
const int tid = get_tid();
@ -186,7 +187,7 @@ void FixOMP::init()
thr = new ThrData *[nthreads];
_nthr = nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
const int tid = get_tid();
@ -350,7 +351,7 @@ void FixOMP::pre_force(int)
double *drho = atom->drho;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(f,torque,erforce,de,drho)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(f,torque,erforce,de,drho)
#endif
{
const int tid = get_tid();

23
src/USER-OMP/fix_rigid_nh_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_rigid_nh_omp.h"
#include <mpi.h>
#include <cstring>
@ -89,7 +90,7 @@ void FixRigidNHOMP::initial_integrate(int vflag)
double akt=0.0, akr=0.0;
#if defined(_OPENMP)
#pragma omp parallel for default(none) shared(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr)
#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
double mbody[3],tbody[3],fquat[4];
@ -250,7 +251,7 @@ void FixRigidNHOMP::compute_forces_and_torques()
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) reduction(+:s0,s1,s2,s3,s4,s5)
#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -289,7 +290,7 @@ void FixRigidNHOMP::compute_forces_and_torques()
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) shared(ib) reduction(+:s0,s1,s2,s3,s4,s5)
#pragma omp parallel for LMP_DEFAULT_NONE private(i) LMP_SHARED(ib) reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -330,7 +331,7 @@ void FixRigidNHOMP::compute_forces_and_torques()
memset(&sum[0][0],0,6*nbody*sizeof(double));
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
#if defined(_OPENMP)
@ -373,7 +374,7 @@ 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 default(none) private(ibody) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE private(ibody) schedule(static)
#endif
for (ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];
@ -388,7 +389,7 @@ void FixRigidNHOMP::compute_forces_and_torques()
if (id_gravity) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(ibody) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE private(ibody) schedule(static)
#endif
for (ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] += gvec[0]*masstotal[ibody];
@ -433,7 +434,7 @@ void FixRigidNHOMP::final_integrate()
const double dtf2 = dtf * 2.0;
#if defined(_OPENMP)
#pragma omp parallel for default(none) shared(scale_t,scale_r) schedule(static) reduction(+:akt,akr)
#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(scale_t,scale_r) schedule(static) reduction(+:akt,akr)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
double mbody[3],tbody[3],fquat[4];
@ -554,7 +555,7 @@ void FixRigidNHOMP::remap()
if (allremap) domain->x2lamda(nlocal);
else {
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
@ -586,7 +587,7 @@ void FixRigidNHOMP::remap()
if (allremap) domain->lamda2x(nlocal);
else {
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
@ -631,7 +632,7 @@ void FixRigidNHOMP::set_xv_thr()
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -832,7 +833,7 @@ void FixRigidNHOMP::set_v_thr()
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];

19
src/USER-OMP/fix_rigid_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_rigid_omp.h"
#include <mpi.h>
#include <cmath>
@ -47,7 +48,7 @@ typedef struct { double x,y,z; } dbl3_t;
void FixRigidOMP::initial_integrate(int vflag)
{
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
@ -120,7 +121,7 @@ void FixRigidOMP::compute_forces_and_torques()
double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:s0,s1,s2,s3,s4,s5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -158,7 +159,7 @@ void FixRigidOMP::compute_forces_and_torques()
double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0;
#if defined(_OPENMP)
#pragma omp parallel for default(none) shared(ib) reduction(+:s0,s1,s2,s3,s4,s5)
#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(ib) reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -199,7 +200,7 @@ void FixRigidOMP::compute_forces_and_torques()
memset(&sum[0][0],0,6*nbody*sizeof(double));
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
#if defined(_OPENMP)
@ -246,7 +247,7 @@ void FixRigidOMP::compute_forces_and_torques()
// fflag,tflag = 0 for some dimensions in 2d
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];
@ -261,7 +262,7 @@ void FixRigidOMP::compute_forces_and_torques()
if (id_gravity) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] += gvec[0]*masstotal[ibody];
@ -280,7 +281,7 @@ void FixRigidOMP::final_integrate()
// update vcm and angmom
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
@ -346,7 +347,7 @@ void FixRigidOMP::set_xv_thr()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -546,7 +547,7 @@ void FixRigidOMP::set_v_thr()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];

17
src/USER-OMP/fix_rigid_small_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_rigid_small_omp.h"
#include <cmath>
#include "atom.h"
@ -46,7 +47,7 @@ void FixRigidSmallOMP::initial_integrate(int vflag)
{
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nlocal_body; ibody++) {
@ -117,7 +118,7 @@ void FixRigidSmallOMP::compute_forces_and_torques()
const int nthreads=comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nlocal_body+nghost_body; ibody++) {
double * _noalias const fcm = body[ibody].fcm;
@ -132,7 +133,7 @@ void FixRigidSmallOMP::compute_forces_and_torques()
// and then each thread only processes some bodies.
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
#if defined(_OPENMP)
@ -183,7 +184,7 @@ void FixRigidSmallOMP::compute_forces_and_torques()
if (langflag) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nlocal_body; ibody++) {
double * _noalias const fcm = body[ibody].fcm;
@ -201,7 +202,7 @@ void FixRigidSmallOMP::compute_forces_and_torques()
if (id_gravity) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
double * _noalias const fcm = body[ibody].fcm;
@ -222,7 +223,7 @@ void FixRigidSmallOMP::final_integrate()
// update vcm and angmom, recompute omega
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nlocal_body; ibody++) {
Body &b = body[ibody];
@ -294,7 +295,7 @@ void FixRigidSmallOMP::set_xv_thr()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = atom2body[i];
@ -489,7 +490,7 @@ void FixRigidSmallOMP::set_v_thr()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = atom2body[i];

12
src/USER-OMP/hack_openmp_for_pgi_gcc9.sh
View File

@ -1,12 +0,0 @@
#!/bin/sh
# convert default(none) directives for OpenMP pragmas to default(shared) and remove shared() directive
# this allows compiling OpenMP pragmas in LAMMPS with compilers that don't support default(none) properly
# or require backward incompatible OpenMP 4 and OpenMP 5 semantics
for f in *.h *.cpp
do \
sed -e '/#pragma omp/s/^\(.*default\)(none)\(.*\)$/\1(shared)\2/' \
-e '/#pragma omp/s/shared([a-z0-9,_]\+)//' \
-i.bak $f
done

3
src/USER-OMP/improper_class2_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_class2_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperClass2OMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/improper_cossq_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_cossq_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperCossqOMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/improper_cvff_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_cvff_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperCvffOMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/improper_fourier_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_fourier_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperFourierOMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

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