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Update Kokkos library in LAMMPS to v3.3.0

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This commit is contained in:
Stan Gerald Moore
2020-12-22 08:52:37 -07:00
parent b36363e0fb
commit eea14c55a9
927 changed files with 18603 additions and 46876 deletions
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141
lib/kokkos/generate_makefile.bash
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@ -20,17 +20,38 @@ get_kokkos_device_list() {
PARSE_DEVICES_LST=$(echo $KOKKOS_DEVICES | tr "," "\n")
PARSE_DEVICES_LST=$(echo $PARSE_DEVICES_LST | tr "_" "\n")
for DEVICE_ in $PARSE_DEVICES_LST
do
do
UC_DEVICE=$(echo $DEVICE_ | tr "[:lower:]" "[:upper:]")
if [ "${UC_DEVICE}" == "CUDA" ]; then
WITH_CUDA_BACKEND=ON
fi
if [ "${UC_DEVICE}" == "HIP" ]; then
WITH_HIP_BACKEND=ON
fi
if [ "${UC_DEVICE}" == "OPENMPTARGET" ]; then
WITH_OMPT_BACKEND=ON
fi
KOKKOS_DEVICE_CMD="-DKokkos_ENABLE_${UC_DEVICE}=ON ${KOKKOS_DEVICE_CMD}"
done
if [ "${WITH_CUDA_BACKEND}" == "ON" ] && [ "${WITH_HIP_BACKEND}" == "ON" ]; then
echo "Invalid configuration - Cuda and Hip cannot be simultaneously enabled"
exit
fi
if [ "${WITH_CUDA_BACKEND}" == "ON" ] && [ "${WITH_OMPT_BACKEND}" == "ON" ]; then
echo "Invalid configuration - Cuda and OpenMPTarget cannot be simultaneously enabled"
exit
fi
if [ "${WITH_OMPT_BACKEND}" == "ON" ] && [ "${WITH_HIP_BACKEND}" == "ON" ]; then
echo "Invalid configuration - OpenMPTarget and Hip cannot be simultaneously enabled"
exit
fi
}
get_kokkos_arch_list() {
KOKKOS_ARCH_CMD=
PARSE_ARCH_LST=$(echo $KOKKOS_ARCH | tr "," "\n")
for ARCH_ in $PARSE_ARCH_LST
do
do
UC_ARCH=$(echo $ARCH_ | tr "[:lower:]" "[:upper:]")
KOKKOS_ARCH_CMD="-DKokkos_ARCH_${UC_ARCH}=ON ${KOKKOS_ARCH_CMD}"
done
@ -41,11 +62,11 @@ get_kokkos_cuda_option_list() {
KOKKOS_CUDA_OPTION_CMD=
PARSE_CUDA_LST=$(echo $KOKKOS_CUDA_OPTIONS | tr "," "\n")
for CUDA_ in $PARSE_CUDA_LST
do
do
CUDA_OPT_NAME=
if [ "${CUDA_}" == "enable_lambda" ]; then
CUDA_OPT_NAME=CUDA_LAMBDA
elif [ "${CUDA_}" == "rdc" ]; then
elif [ "${CUDA_}" == "rdc" ]; then
CUDA_OPT_NAME=CUDA_RELOCATABLE_DEVICE_CODE
elif [ "${CUDA_}" == "force_uvm" ]; then
CUDA_OPT_NAME=CUDA_UVM
@ -60,12 +81,49 @@ get_kokkos_cuda_option_list() {
done
}
get_kokkos_hip_option_list() {
echo parsing KOKKOS_HIP_OPTIONS=$KOKKOS_HIP_OPTIONS
KOKKOS_HIP_OPTION_CMD=
PARSE_HIP_LST=$(echo $KOKKOS_HIP_OPTIONS | tr "," "\n")
for HIP_ in $PARSE_HIP_LST
do
HIP_OPT_NAME=
if [ "${HIP_}" == "rdc" ]; then
HIP_OPT_NAME=HIP_RELOCATABLE_DEVICE_CODE
else
echo "${HIP_} is not a valid hip option..."
fi
if [ "${HIP_OPT_NAME}" != "" ]; then
KOKKOS_HIP_OPTION_CMD="-DKokkos_ENABLE_${HIP_OPT_NAME}=ON ${KOKKOS_HIP_OPTION_CMD}"
fi
done
}
get_kokkos_ompt_option_list() {
echo parsing KOKKOS_OMPT_OPTIONS=$KOKKOS_OMPT_OPTIONS
KOKKOS_OMPT_OPTION_CMD=
PARSE_OMPT_LST=$(echo $KOKKOS_OMPT_OPTIONS | tr "," "\n")
# Stub for eventual OpenMPTarget options
# for OMPT_ in $PARSE_OMPT_LST
# do
# OMPT_OPT_NAME=
# if [ "${OMPT_}" == "?" ]; then
# OMPT_OPT_NAME=OMPT_?
# else
# echo "${OMPT_} is not a valid openmptarget option..."
# fi
# if [ "${OMPT_OPT_NAME}" != "" ]; then
# KOKKOS_OMPT_OPTION_CMD="-DKokkos_ENABLE_${OMPT_OPT_NAME}=ON ${KOKKOS_OMPT_OPTION_CMD}"
# fi
# done
}
get_kokkos_option_list() {
echo parsing KOKKOS_OPTIONS=$KOKKOS_OPTIONS
KOKKOS_OPTION_CMD=
PARSE_OPTIONS_LST=$(echo $KOKKOS_OPTIONS | tr "," "\n")
for OPT_ in $PARSE_OPTIONS_LST
do
do
UC_OPT_=$(echo $OPT_ | tr "[:lower:]" "[:upper:]")
if [[ "$UC_OPT_" == *DISABLE* ]]; then
FLIP_OPT_=${UC_OPT_/DISABLE/ENABLE}
@ -86,16 +144,22 @@ display_help_text() {
echo "--prefix=/Install/Path: Path to install the Kokkos library."
echo ""
echo "--with-cuda[=/Path/To/Cuda]: Enable Cuda and set path to Cuda Toolkit."
echo "--with-hip[=/Path/To/Hip]: Enable Hip and set path to ROCM Toolkit."
echo "--with-openmptarget: Enable OpenMPTarget backend."
echo "--with-openmp: Enable OpenMP backend."
echo "--with-pthread: Enable Pthreads backend."
echo "--with-serial: Enable Serial backend."
echo "--with-devices: Explicitly add a set of backends."
echo ""
echo "--arch=[OPT]: Set target architectures. Options are:"
echo " [AMD]"
echo " [AMD: CPU]"
echo " AMDAVX = AMD CPU"
echo " ZEN = AMD Zen-Core CPU"
echo " ZEN2 = AMD Zen2-Core CPU"
echo " [AMD: GPU]"
echo " VEGA900 = AMD GPU MI25 GFX900"
echo " VEGA906 = AMD GPU MI50/MI60 GFX906"
echo " VEGA908 = AMD GPU"
echo " [ARM]"
echo " ARMV80 = ARMv8.0 Compatible CPU"
echo " ARMV81 = ARMv8.1 Compatible CPU"
@ -130,13 +194,14 @@ display_help_text() {
echo ""
echo "--compiler=/Path/To/Compiler Set the compiler."
echo "--debug,-dbg: Enable Debugging."
echo "--boundscheck: Enable Kokkos_ENABLE_DEBUG_BOUNDS_CHECK to check View accesses within bounds."
echo "--disable-tests Disable compilation of unit tests (enabled by default)"
echo "--cxxflags=[FLAGS] Overwrite CXXFLAGS for library build and test"
echo " build. This will still set certain required"
echo " flags via KOKKOS_CXXFLAGS (such as -fopenmp,"
echo " --std=c++11, etc.)."
echo "--cxxstandard=[FLAGS] Overwrite KOKKOS_CXX_STANDARD for library build and test"
echo " c++11 (default), c++14, c++17, c++1y, c++1z, c++2a"
echo " --std=c++14, etc.)."
echo "--cxxstandard=[FLAGS] Set CMAKE_CXX_STANDARD for library build and test"
echo " c++14 (default), c++17, c++1y, c++1z, c++2a"
echo "--ldflags=[FLAGS] Overwrite LDFLAGS for library build and test"
echo " build. This will still set certain required"
echo " flags via KOKKOS_LDFLAGS (such as -fopenmp,"
@ -152,9 +217,12 @@ display_help_text() {
echo " "
echo "--with-cuda-options=[OPT]: Additional options to CUDA:"
echo " force_uvm, use_ldg, enable_lambda, rdc"
echo "--with-hip-options=[OPT]: Additional options to HIP:"
echo " rdc"
echo "--with-hpx-options=[OPT]: Additional options to HPX:"
echo " enable_async_dispatch"
echo "--gcc-toolchain=/Path/To/GccRoot: Set the gcc toolchain to use with clang (e.g. /usr)"
echo "--cmake-flags=[CMAKE Command options]: Set cmake options not handled by script"
echo "--make-j=[NUM]: DEPRECATED: call make with appropriate"
echo " -j flag"
@ -163,6 +231,11 @@ display_help_text() {
KOKKOS_DO_TESTS=ON
KOKKOS_DO_EXAMPLES=OFF
# For tracking if Cuda and Hip devices are enabled simultaneously
WITH_CUDA_BACKEND=OFF
WITH_HIP_BACKEND=OFF
WITH_OMPT_BACKEND=OFF
while [[ $# > 0 ]]
do
key="$1"
@ -190,6 +263,25 @@ do
update_kokkos_devices Cuda
CUDA_PATH="${key#*=}"
;;
--with-hip)
update_kokkos_devices Hip
HIP_PATH_HIPCC=$(command -v hipcc)
HIP_PATH=${HIP_PATH_HIPCC%/bin/hipcc}
;;
# Catch this before '--with-hip*'
--with-hip-options*)
KOKKOS_HIP_OPTIONS="${key#*=}"
;;
--with-hip*)
update_kokkos_devices Hip
HIP_PATH="${key#*=}"
;;
--with-openmptarget)
update_kokkos_devices OpenMPTarget
;;
--with-openmptarget-options*)
KOKKOS_OMPT_OPTIONS="${key#*=}"
;;
--with-openmp)
update_kokkos_devices OpenMP
;;
@ -212,7 +304,7 @@ do
DEVICES="${key#*=}"
PARSE_DEVICES=$(echo $DEVICES | tr "," "\n")
for DEVICE_ in $PARSE_DEVICES
do
do
update_kokkos_devices $DEVICE_
done
;;
@ -243,6 +335,12 @@ do
--debug|-dbg)
KOKKOS_DEBUG=ON
;;
--boundscheck)
KOKKOS_BOUNDS_CHECK=ON
;;
--cmake-flags*)
PASSTHRU_CMAKE_FLAGS="${key#*=}"
;;
--make-j*)
echo "Warning: ${key} is deprecated"
echo "Call make with appropriate -j flag"
@ -272,7 +370,7 @@ do
echo "Invalid compiler by --compiler command: '${COMPILER}'"
exit
fi
# ... valid compiler, ensure absolute path set
# ... valid compiler, ensure absolute path set
WCOMPATH=$(command -v $COMPILER)
COMPDIR=$(dirname $WCOMPATH)
COMPNAME=$(basename $WCOMPATH)
@ -296,7 +394,6 @@ do
shift
done
if [ "$COMPILER" == "" ]; then
COMPILER_CMD=
else
@ -304,11 +401,15 @@ else
fi
if [ "$KOKKOS_DEBUG" == "ON" ]; then
KOKKOS_DEBUG_CMD=-DCMAKE_BUILD_TYPE=DEBUG
KOKKOS_DEBUG_CMD="-DCMAKE_BUILD_TYPE=DEBUG -DKokkos_ENABLE_DEBUG=ON"
else
KOKKOS_DEBUG_CMD=-DCMAKE_BUILD_TYPE=RELEASE
fi
if [ "$KOKKOS_BOUNDS_CHECK" == "ON" ]; then
KOKKOS_BC_CMD=-DKokkos_ENABLE_DEBUG_BOUNDS_CHECK=ON
fi
if [ "$KOKKOS_HWLOC" == "ON" ]; then
KOKKOS_HWLOC_CMD=-DKokkos_ENABLE_HWLOC=ON
if [ "$HWLOC_PATH" != "" ]; then
@ -336,7 +437,7 @@ if [ ! -e ${KOKKOS_PATH}/CMakeLists.txt ]; then
exit 0
fi
else
echo "KOKKOS_PATH does not appear to be set properly. please specify in location of CMakeLists.txt"
echo "KOKKOS_PATH does not appear to be set properly. please specify in location of CMakeLists.txt"
display_help_text
exit 0
fi
@ -346,6 +447,8 @@ get_kokkos_device_list
get_kokkos_option_list
get_kokkos_arch_list
get_kokkos_cuda_option_list
get_kokkos_hip_option_list
get_kokkos_ompt_option_list
## if HPX is enabled, we need to enforce cxx standard = 14
if [[ ${KOKKOS_DEVICE_CMD} == *Kokkos_ENABLE_HPX* ]]; then
@ -358,7 +461,7 @@ fi
if [ "$KOKKOS_CXX_STANDARD" == "" ]; then
STANDARD_CMD=
else
STANDARD_CMD=-DKokkos_CXX_STANDARD=${KOKKOS_CXX_STANDARD}
STANDARD_CMD=-DCMAKE_CXX_STANDARD=${KOKKOS_CXX_STANDARD}
fi
if [[ ${COMPILER} == *clang* ]]; then
@ -367,8 +470,8 @@ if [[ ${COMPILER} == *clang* ]]; then
if [ ! "${CUDA_PATH}" == "" ]; then
KOKKOS_CXXFLAGS="${KOKKOS_CXXFLAGS} --cuda-path=${CUDA_PATH}"
fi
fi
fi
echo cmake $COMPILER_CMD -DCMAKE_CXX_FLAGS="${KOKKOS_CXXFLAGS}" -DCMAKE_EXE_LINKER_FLAGS="${KOKKOS_LDFLAGS}" -DCMAKE_INSTALL_PREFIX=${PREFIX} ${KOKKOS_DEVICE_CMD} ${KOKKOS_ARCH_CMD} -DKokkos_ENABLE_TESTS=${KOKKOS_DO_TESTS} -DKokkos_ENABLE_EXAMPLES=${KOKKOS_DO_EXAMPLES} ${KOKKOS_OPTION_CMD} ${KOKKOS_CUDA_OPTION_CMD} -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_CXX_EXTENSIONS=OFF ${STANDARD_CMD} ${KOKKOS_DEBUG_CMD} ${KOKKOS_HWLOC_CMD} ${KOKKOS_HWLOC_PATH_CMD} ${KOKKOS_MEMKIND_CMD} ${KOKKOS_MEMKIND_PATH_CMD} ${KOKKOS_PATH}
cmake $COMPILER_CMD -DCMAKE_CXX_FLAGS="${KOKKOS_CXXFLAGS//\"}" -DCMAKE_EXE_LINKER_FLAGS="${KOKKOS_LDFLAGS//\"}" -DCMAKE_INSTALL_PREFIX=${PREFIX} ${KOKKOS_DEVICE_CMD} ${KOKKOS_ARCH_CMD} -DKokkos_ENABLE_TESTS=${KOKKOS_DO_TESTS} -DKokkos_ENABLE_EXAMPLES=${KOKKOS_DO_EXAMPLES} ${KOKKOS_OPTION_CMD} ${KOKKOS_CUDA_OPTION_CMD} -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_CXX_EXTENSIONS=OFF ${STANDARD_CMD} ${KOKKOS_DEBUG_CMD} ${KOKKOS_HWLOC_CMD} ${KOKKOS_HWLOC_PATH_CMD} ${KOKKOS_MEMKIND_CMD} ${KOKKOS_MEMKIND_PATH_CMD} ${KOKKOS_PATH}
echo cmake $COMPILER_CMD -DCMAKE_CXX_FLAGS="${KOKKOS_CXXFLAGS}" -DCMAKE_EXE_LINKER_FLAGS="${KOKKOS_LDFLAGS}" -DCMAKE_INSTALL_PREFIX=${PREFIX} ${KOKKOS_DEVICE_CMD} ${KOKKOS_ARCH_CMD} -DKokkos_ENABLE_TESTS=${KOKKOS_DO_TESTS} -DKokkos_ENABLE_EXAMPLES=${KOKKOS_DO_EXAMPLES} ${KOKKOS_OPTION_CMD} ${KOKKOS_CUDA_OPTION_CMD} ${KOKKOS_HIP_OPTION_CMD} -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_CXX_EXTENSIONS=OFF ${STANDARD_CMD} ${KOKKOS_DEBUG_CMD} ${KOKKOS_BC_CMD} ${KOKKOS_HWLOC_CMD} ${KOKKOS_HWLOC_PATH_CMD} ${KOKKOS_MEMKIND_CMD} ${KOKKOS_MEMKIND_PATH_CMD} ${KOKKOS_PATH}
cmake $COMPILER_CMD -DCMAKE_CXX_FLAGS="${KOKKOS_CXXFLAGS//\"}" -DCMAKE_EXE_LINKER_FLAGS="${KOKKOS_LDFLAGS//\"}" -DCMAKE_INSTALL_PREFIX=${PREFIX} ${KOKKOS_DEVICE_CMD} ${KOKKOS_ARCH_CMD} -DKokkos_ENABLE_TESTS=${KOKKOS_DO_TESTS} -DKokkos_ENABLE_EXAMPLES=${KOKKOS_DO_EXAMPLES} ${KOKKOS_OPTION_CMD} ${KOKKOS_CUDA_OPTION_CMD} ${KOKKOS_HIP_OPTION_CMD} -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_CXX_EXTENSIONS=OFF ${STANDARD_CMD} ${KOKKOS_DEBUG_CMD} ${KOKKOS_BC_CMD} ${KOKKOS_HWLOC_CMD} ${KOKKOS_HWLOC_PATH_CMD} ${KOKKOS_MEMKIND_CMD} ${KOKKOS_MEMKIND_PATH_CMD} ${PASSTHRU_CMAKE_FLAGS} ${KOKKOS_PATH}