diff --git a/CMakeLists.txt b/CMakeLists.txt index 87fbef8f8e..82730031b3 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -352,9 +352,19 @@ if(USE_CUDA) endif() if (ENABLE_CUSOLVERMP) add_compile_definitions(__CUSOLVERMP) + find_library(CAL_LIBRARY + NAMES cal + PATHS ${CAL_CUSOLVERMP_PATH} + NO_DEFAULT_PATH + ) + find_library(CUSOLVERMP_LIBRARY + NAMES cusolverMp + PATHS ${CAL_CUSOLVERMP_PATH} + NO_DEFAULT_PATH + ) target_link_libraries(${ABACUS_BIN_NAME} - cal - cusolverMp + ${CAL_LIBRARY} + ${CUSOLVERMP_LIBRARY} ) endif() endif() diff --git a/toolchain/README.md b/toolchain/README.md index 7c35a15d4a..d190ff1064 100644 --- a/toolchain/README.md +++ b/toolchain/README.md @@ -2,7 +2,7 @@ Version 2025.1 -## Author +## Main Developer [QuantumMisaka](https://github.com/QuantumMisaka) (Zhaoqing Liu) @PKU @AISI @@ -26,8 +26,9 @@ and give setup files that you can use to compile ABACUS. - [x] Automatic installation of [CEREAL](https://github.com/USCiLab/cereal) and [LIBNPY](https://github.com/llohse/libnpy) (by github.com) - [x] Support for [LibRI](https://github.com/abacusmodeling/LibRI) by submodule or automatic installation from github.com (but installed LibRI via `wget` seems to have some problem, please be cautious) - [x] A mirror station by Bohrium database, which can download CEREAL, LibNPY, LibRI and LibComm by `wget` in China Internet. -- [x] Support for GPU compilation, users can add `-DUSE_CUDA=1` in builder scripts. +- [x] Support for GPU-PW and GPU-LCAO compilation (elpa, cusolvermp is developing), and `-DUSE_CUDA=1` is needed builder scripts. - [x] Support for AMD compiler and math lib `AOCL` and `AOCC` (not fully complete due to flang and AOCC-ABACUS compliation error) +- [ ] Support for more GPU device out of Nvidia. - [ ] Change the downloading url from cp2k mirror to other mirror or directly downloading from official website. (doing) - [ ] Support a JSON or YAML configuration file for toolchain, which can be easily modified by users. - [ ] A better README and Detail markdown file. @@ -138,7 +139,9 @@ Dependencies below are optional， which is NOT installed by default: - `LibComm` 0.1.1 Users can install them by using `--with-*=install` in toolchain*.sh, which is `no` in default. Also, user can specify the absolute path of the package by `--with-*=path/to/package` in toolchain*.sh to allow toolchain to use the package. -> Notice: LibRI, LibComm and Libnpy is on actively development, you should check-out the package version when using this toolchain. Also, LibRI and LibComm can be installed by github submodule, that is also work for libnpy, which is more recommended. +> Notice: LibTorch always suffer from GLIBC_VERSION problem, if you encounter this, please downgrade LibTorch version to 1.12.1 in scripts/stage4/install_torch.sh +> +> Notice: LibRI, LibComm, Rapidjson and Libnpy is on actively development, you should check-out the package version when using this toolchain. Users can easily compile and install dependencies of ABACUS by running these scripts after loading `gcc` or `intel-mkl-mpi` @@ -187,6 +190,74 @@ or you can also do it in a more completely way: > rm -rf install build/*/* build/OpenBLAS*/ build/setup_* ``` +## GPU version of ABACUS + +Toolchain supports compiling GPU version of ABACUS with Nvidia-GPU and CUDA. For usage, adding following options in build*.sh: + +```shell +# in build_abacus_gnu.sh +cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ + -DCMAKE_CXX_COMPILER=g++ \ + -DMPI_CXX_COMPILER=mpicxx \ + ...... + -DUSE_CUDA=ON \ + # -DCMAKE_CUDA_COMPILER=${path to cuda toolkit}/bin/nvcc \ # add if needed + ...... +# in build_abacus_intel.sh +cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ + -DCMAKE_CXX_COMPILER=icpc \ + -DMPI_CXX_COMPILER=mpiicpc \ + ...... + -DUSE_CUDA=ON \ + # -DCMAKE_CUDA_COMPILER=${path to cuda toolkit}/bin/nvcc \ # add if needed + ...... +``` +which will enable GPU version of ABACUS, and the `ks_solver cusolver` method can be directly used for PW and LCAO calculation. + +Notice: You CANNOT use `icpx` compiler for GPU version of ABACUS for now, see discussion here [#2906](https://github.com/deepmodeling/abacus-develop/issues/2906) and [#4976](https://github.com/deepmodeling/abacus-develop/issues/4976) + +If you wants to use ABACUS GPU-LCAO by `cusolvermp` or `elpa` for multiple-GPU calculation, please compile according to the following usage: + +1. For the elpa method, add +```shell +export CUDA_PATH=/path/to/CUDA +# install_abacus_toolchain.sh part options +--enable-cuda \ +--gpu-ver=(GPU-compatibility-number) \ +``` +to the `toolchain_*.sh`, and then follow the normal step to install the dependencies using `./toolchain_*.sh`. For checking the GPU compatibility number, you can refer to the [CUDA compatibility](https://developer.nvidia.com/cuda-gpus). + +Afterwards, make sure these option are enable in your `build_abacus_*.sh` script +```shell +-DUSE_ELPA=ON \ +-DUSE_CUDA=ON \ +``` +then just build the abacus executable program by compiling it with `./build_abacus_*.sh`. + +The ELPA method need more parameter setting, but it doesn't seem to be affected by the CUDA toolkits version, and it is no need to manually install and package. + +2. For the cusolvermp method, toolchain_*.sh does not need to be changed, just follow it directly install dependencies using `./toolchain_*.sh`, and then add +```shell +-DUSE_CUDA=ON \ +-DENABLE_CUSOLVERMP=ON \ +-D CAL_CUSOLVERMP_PATH=/path/to/math.libs/1x.x/target/x86_64-linux/lib \ +``` +to the `build.abacus_*.sh` file. add the following three items to the environment (assuming you are using hpcsdk): +```shell +export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/path/to/comm_libs/1x.x/hpcx/hpcx-x.xx/ucc/lib +export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/path/to/comm_libs/1x.x/hpcx/hpcx-x.xx/ucx/lib +export CPATH=$CPATH:/path/to/math_libs/1x.x/targets/x86_64-linux/include +``` +Just enough to build the abacus executable program by compiling it with `./build_abacus_*.sh`. + +You can refer to the linking video for auxiliary compilation and installation. [Bilibili](https://www.bilibili.com/video/BV1eqr5YuETN/). + +The cusolverMP requires installation from sources such as apt or yum, which is suitable for containers or local computers. +The second choice is using [NVIDIA HPC_SDK](https://developer.nvidia.com/hpc-sdk-downloads) for installation, which is relatively simple, but the package from NVIDIA HPC_SDK may not be suitable, especially for muitiple-GPU parallel running. To better use cusolvermp and its dependency (libcal, ucx, ucc) in multi-GPU running, please contact your server manager. + +After compiling, you can specify `device GPU` in INPUT file to use GPU version of ABACUS. + + ## Common Problems and Solutions ### Intel-oneAPI problem @@ -215,7 +286,7 @@ wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0722521a-34b5-4 Related discussion here [#4976](https://github.com/deepmodeling/abacus-develop/issues/4976) -#### link problem in early 2023 version oneAPI +#### linking problem in early 2023 version oneAPI Sometimes Intel-oneAPI have problem to link `mpirun`, which will always show in 2023.2.0 version of MPI in Intel-oneAPI. @@ -253,23 +324,6 @@ git clone https://github.com/abacusmodeling/LibComm OpenMPI in version 5 has huge update, lead to compatibility problem. If one wants to use the OpenMPI in version 4 (4.1.6), one can specify `--with-openmpi-4th=yes` in *toolchain_gnu.sh* -### GPU version of ABACUS - -For GPU version of ABACUS (do not GPU version installer of ELPA, which is still doing work), add following options in build*.sh: - -```shell -cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ - -DCMAKE_CXX_COMPILER=icpx \ - -DMPI_CXX_COMPILER=mpiicpc \ - ...... - -DUSE_CUDA=1 \ - -DCMAKE_CUDA_COMPILER=${path to cuda toolkit}/bin/nvcc \ - ...... -``` - -Notice: You CANNOT use `icpx` compiler for GPU version of ABACUS for now, see discussion here [#2906](https://github.com/deepmodeling/abacus-develop/issues/2906) and [#4976](https://github.com/deepmodeling/abacus-develop/issues/4976) - -If you wants to use ABACUS GPU-LCAO by `cusolvermp` or `elpa`, please contact the coresponding developer, toolchain do not fully support them now. ### Shell problem @@ -325,4 +379,4 @@ of each packages, which may let the installation more fiexible. ## More -More infomation can be read from `Details.md`. \ No newline at end of file +More infomation can be read from `Details.md`. diff --git a/toolchain/build_abacus_gnu-aocl.sh b/toolchain/build_abacus_gnu-aocl.sh index 3ab0ce97fd..ab283efb3b 100755 --- a/toolchain/build_abacus_gnu-aocl.sh +++ b/toolchain/build_abacus_gnu-aocl.sh @@ -18,7 +18,7 @@ cd $ABACUS_DIR ABACUS_DIR=$(pwd) #AOCLhome=/opt/aocl # user can specify this parameter -BUILD_DIR=build_abacus_gnu +BUILD_DIR=build_abacus_aocl rm -rf $BUILD_DIR PREFIX=$ABACUS_DIR diff --git a/toolchain/build_abacus_gnu.sh b/toolchain/build_abacus_gnu.sh index 27328c7eec..febe2fa5aa 100755 --- a/toolchain/build_abacus_gnu.sh +++ b/toolchain/build_abacus_gnu.sh @@ -24,6 +24,7 @@ PREFIX=$ABACUS_DIR LAPACK=$INSTALL_DIR/openblas-0.3.28/lib SCALAPACK=$INSTALL_DIR/scalapack-2.2.1/lib ELPA=$INSTALL_DIR/elpa-2025.01.001/cpu +# ELPA=$INSTALL_DIR/elpa-2025.01.001/nvidia # for gpu-lcao FFTW3=$INSTALL_DIR/fftw-3.3.10 CEREAL=$INSTALL_DIR/cereal-1.3.2/include/cereal LIBXC=$INSTALL_DIR/libxc-7.0.0 @@ -49,6 +50,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ -DUSE_ELPA=ON \ -DENABLE_RAPIDJSON=ON \ -DRapidJSON_DIR=$RAPIDJSON \ +# -DUSE_CUDA=ON \ # -DENABLE_DEEPKS=1 \ # -DTorch_DIR=$LIBTORCH \ # -Dlibnpy_INCLUDE_DIR=$LIBNPY \ @@ -56,6 +58,8 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ # -DLIBRI_DIR=$LIBRI \ # -DLIBCOMM_DIR=$LIBCOMM \ # -DDeePMD_DIR=$DEEPMD \ + #-DENABLE_CUSOLVERMP=ON \ + #-D CAL_CUSOLVERMP_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/2x.xx/math_libs/1x.x/targets/x86_64-linux/lib # # add mkl env for libtorch to link # if one want to install libtorch, mkl should be load in build process @@ -81,4 +85,4 @@ Done! To use the installed ABACUS version You need to source ${TOOL}/abacus_env.sh first ! """ -EOF \ No newline at end of file +EOF diff --git a/toolchain/build_abacus_intel.sh b/toolchain/build_abacus_intel.sh index a2ef7dd8b0..5fc96a26b8 100755 --- a/toolchain/build_abacus_intel.sh +++ b/toolchain/build_abacus_intel.sh @@ -23,6 +23,7 @@ rm -rf $BUILD_DIR PREFIX=$ABACUS_DIR ELPA=$INSTALL_DIR/elpa-2025.01.001/cpu +# ELPA=$INSTALL_DIR/elpa-2025.01.001/nvidia # for gpu-lcao CEREAL=$INSTALL_DIR/cereal-1.3.2/include/cereal LIBXC=$INSTALL_DIR/libxc-7.0.0 RAPIDJSON=$INSTALL_DIR/rapidjson-1.1.0/ @@ -32,7 +33,7 @@ RAPIDJSON=$INSTALL_DIR/rapidjson-1.1.0/ # LIBCOMM=$INSTALL_DIR/LibComm-0.1.1 # DEEPMD=$HOME/apps/anaconda3/envs/deepmd # v3.0 might have problem -# if use deepks and deepmd +# Notice: if you are compiling with AMD-CPU or GPU-version ABACUS, then `icpc` and `mpiicpc` compilers are recommended cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ -DCMAKE_CXX_COMPILER=icpx \ -DMPI_CXX_COMPILER=mpiicpx \ @@ -46,6 +47,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ -DUSE_ELPA=ON \ -DENABLE_RAPIDJSON=ON \ -DRapidJSON_DIR=$RAPIDJSON \ +# -DUSE_CUDA=ON \ # -DENABLE_DEEPKS=1 \ # -DTorch_DIR=$LIBTORCH \ # -Dlibnpy_INCLUDE_DIR=$LIBNPY \ @@ -74,4 +76,4 @@ Done! To use the installed ABACUS version You need to source ${TOOL}/abacus_env.sh first ! """ -EOF \ No newline at end of file +EOF diff --git a/toolchain/install_abacus_toolchain.sh b/toolchain/install_abacus_toolchain.sh index 2ed465f646..b84ac0af1a 100755 --- a/toolchain/install_abacus_toolchain.sh +++ b/toolchain/install_abacus_toolchain.sh @@ -328,7 +328,7 @@ export intel_classic="no" # and will lead to problem in force calculation # but icx is recommended by intel compiler # option: --with-intel-classic can change it to yes/no -# JamesMisaka by 2023.08 +# QuantumMisaka by 2023.08 export intelmpi_classic="no" export with_ifx="yes" # whether ifx is used in oneapi export with_flang="no" # whether flang is used in aocc @@ -397,7 +397,7 @@ while [ $# -ge 1 ]; do eval with_${ii}="__INSTALL__" fi done - # I'd like to use OpenMPI as default -- zhaoqing liu in 2023.09.17 + # I'd like to use OpenMPI as default -- QuantumMisaka in 2023.09.17 export MPI_MODE="openmpi" ;; --mpi-mode=*) @@ -448,16 +448,7 @@ while [ $# -ge 1 ]; do ;; --gpu-ver=*) user_input="${1#*=}" - case "${user_input}" in - K20X | K40 | K80 | P100 | V100 | A100 | Mi50 | Mi100 | Mi250 | no) - export GPUVER="${user_input}" - ;; - *) - report_error ${LINENO} \ - "--gpu-ver currently only supports K20X, K40, K80, P100, V100, A100, Mi50, Mi100, Mi250, and no as options" - exit 1 - ;; - esac + export GPUVER="${user_input}" ;; --target-cpu=*) user_input="${1#*=}" @@ -684,7 +675,7 @@ else esac fi # If MATH_MODE is mkl ,then openblas, scalapack and fftw is not needed -# zhaoqing in 2023-09-17 +# QuantumMisaka in 2023-09-17 if [ "${MATH_MODE}" = "mkl" ]; then if [ "${with_openblas}" != "__DONTUSE__" ]; then echo "Using MKL, so openblas is disabled." @@ -700,6 +691,17 @@ if [ "${MATH_MODE}" = "mkl" ]; then fi fi +# Select the correct compute number based on the GPU architecture +# QuantumMisaka in 2025-03-19 +export ARCH_NUM="${GPUVER//.}" +if [[ "$ARCH_NUM" =~ ^[1-9][0-9]*$ ]] || [ $ARCH_NUM = "no" ]; then + echo "Notice: GPU compilation is enabled, and GPU compatibility is set via --gpu-ver to sm_${ARCH_NUM}." +else + report_error ${LINENO} \ + "When GPU compilation is enabled, the --gpu-ver variable should be properly set regarding to GPU compatibility. For check your GPU compatibility, visit https://developer.nvidia.com/cuda-gpus. For example: A100 -> 8.0 (or 80), V100 -> 7.0 (or 70), 4090 -> 8.9 (or 89)" + exit 1 +fi + # If CUDA or HIP are enabled, make sure the GPU version has been defined. if [ "${ENABLE_CUDA}" = "__TRUE__" ] || [ "${ENABLE_HIP}" = "__TRUE__" ]; then if [ "${GPUVER}" = "no" ]; then @@ -708,9 +710,10 @@ if [ "${ENABLE_CUDA}" = "__TRUE__" ] || [ "${ENABLE_HIP}" = "__TRUE__" ]; then fi fi -# several packages require cmake. -if [ "${with_scalapack}" = "__INSTALL__" ]; then - [ "${with_cmake}" = "__DONTUSE__" ] && with_cmake="__INSTALL__" +# ABACUS itself and some dependencies require cmake. +if [ "${with_cmake}" = "__DONTUSE__" ]; then + report_error "CMake is required for ABACUS and some dependencies. Please enable it." + exit 1 fi @@ -816,45 +819,6 @@ fi echo "Compiling with $(get_nprocs) processes for target ${TARGET_CPU}." -# Select the correct compute number based on the GPU architecture -case ${GPUVER} in - K20X) - export ARCH_NUM="35" - ;; - K40) - export ARCH_NUM="35" - ;; - K80) - export ARCH_NUM="37" - ;; - P100) - export ARCH_NUM="60" - ;; - V100) - export ARCH_NUM="70" - ;; - A100) - export ARCH_NUM="80" - ;; - Mi50) - # TODO: export ARCH_NUM= - ;; - Mi100) - # TODO: export ARCH_NUM= - ;; - Mi250) - # TODO: export ARCH_NUM= - ;; - no) - export ARCH_NUM="no" - ;; - *) - report_error ${LINENO} \ - "--gpu-ver currently only supports K20X, K40, K80, P100, V100, A100, Mi50, Mi100, Mi250, and no as options" - exit 1 - ;; -esac - write_toolchain_env ${INSTALLDIR} # write toolchain config diff --git a/toolchain/scripts/stage3/install_elpa.sh b/toolchain/scripts/stage3/install_elpa.sh index 01e7980810..94cc3d1bb9 100755 --- a/toolchain/scripts/stage3/install_elpa.sh +++ b/toolchain/scripts/stage3/install_elpa.sh @@ -98,26 +98,27 @@ case "$with_elpa" in config_flags="--enable-avx-kernels=${has_AVX} --enable-avx2-kernels=${has_AVX2} --enable-avx512-kernels=${has_AVX512}" fi fi + # CUDA_CFLAGS="-std=c++14 -allow-unsupported-compiler" \ for TARGET in "cpu" "nvidia"; do [ "$TARGET" = "nvidia" ] && [ "$ENABLE_CUDA" != "__TRUE__" ] && continue + # disable cpu if cuda is enabled + [ "$TARGET" != "nvidia" ] && [ "$ENABLE_CUDA" = "__TRUE__" ] && continue echo "Installing from scratch into ${pkg_install_dir}/${TARGET}" - mkdir -p "build_${TARGET}" cd "build_${TARGET}" - if [ "${with_amd}" != "__DONTUSE__" ]; then - echo "AMD compiler detected, enable special option operation" + if [ "${with_amd}" != "__DONTUSE__" ] && [ "${with_flang}" = "yes" ] ; then + echo "AMD fortran compiler detected, enable special option operation" ../configure --prefix="${pkg_install_dir}/${TARGET}/" \ --libdir="${pkg_install_dir}/${TARGET}/lib" \ --enable-openmp=${enable_openmp} \ - --enable-shared=yes \ --enable-static=yes \ + --enable-shared=yes \ --disable-c-tests \ --disable-cpp-tests \ ${config_flags} \ --enable-nvidia-gpu-kernels=$([ "$TARGET" = "nvidia" ] && echo "yes" || echo "no") \ --with-cuda-path=${CUDA_PATH:-${CUDA_HOME:-/CUDA_HOME-notset}} \ - --with-NVIDIA-GPU-compute-capability=$([ "$TARGET" = "nvidia" ] && echo "sm_$ARCH_NUM" || echo "sm_75") \ - CUDA_CFLAGS="-std=c++14 -allow-unsupported-compiler" \ + --with-NVIDIA-GPU-compute-capability=$([ "$TARGET" = "nvidia" ] && echo "sm_$ARCH_NUM" || echo "sm_70") \ OMPI_MCA_plm_rsh_agent=/bin/false \ FC=${MPIFC} \ CC=${MPICC} \ @@ -138,16 +139,14 @@ case "$with_elpa" in ../configure --prefix="${pkg_install_dir}/${TARGET}/" \ --libdir="${pkg_install_dir}/${TARGET}/lib" \ --enable-openmp=${enable_openmp} \ - --enable-shared=yes \ --enable-static=yes \ + --enable-shared=yes \ --disable-c-tests \ --disable-cpp-tests \ ${config_flags} \ --enable-nvidia-gpu-kernels=$([ "$TARGET" = "nvidia" ] && echo "yes" || echo "no") \ --with-cuda-path=${CUDA_PATH:-${CUDA_HOME:-/CUDA_HOME-notset}} \ - --with-NVIDIA-GPU-compute-capability=$([ "$TARGET" = "nvidia" ] && echo "sm_$ARCH_NUM" || echo "sm_75") \ - CUDA_CFLAGS="-std=c++14 -allow-unsupported-compiler" \ - OMPI_MCA_plm_rsh_agent=/bin/false \ + --with-NVIDIA-GPU-compute-capability=$([ "$TARGET" = "nvidia" ] && echo "sm_$ARCH_NUM" || echo "sm_70") \ FC=${MPIFC} \ CC=${MPICC} \ CXX=${MPICXX} \ diff --git a/toolchain/scripts/tool_kit.sh b/toolchain/scripts/tool_kit.sh index 8ecfc9decb..e03c125c3b 100755 --- a/toolchain/scripts/tool_kit.sh +++ b/toolchain/scripts/tool_kit.sh @@ -369,12 +369,13 @@ check_command() { } # check if directory exists +# add more error msg by QuantumMisaka in 2025.03.19 check_dir() { local __dir=$1 if [ -d "$__dir" ]; then echo "Found directory $__dir" else - report_error "Cannot find $__dir" + report_error "Cannot find $__dir, please check your --with-PKG input to march options: [system|install|no|(path/to/pkg)]" return 1 fi } diff --git a/toolchain/toolchain_amd.sh b/toolchain/toolchain_amd.sh index b8055176c6..797f7c67ea 100755 --- a/toolchain/toolchain_amd.sh +++ b/toolchain/toolchain_amd.sh @@ -33,5 +33,5 @@ --with-4th-openmpi=no \ --with-flang=no \ | tee compile.log -# if you want to use openmpi-version4: set --with-4th-openmpi=yes +# to use openmpi-version4: set --with-4th-openmpi=yes # flang is not recommended to use in this stage \ No newline at end of file diff --git a/toolchain/toolchain_gnu.sh b/toolchain/toolchain_gnu.sh index bf5be6a129..bea1ee0793 100755 --- a/toolchain/toolchain_gnu.sh +++ b/toolchain/toolchain_gnu.sh @@ -12,6 +12,8 @@ # libtorch and libnpy are for deepks support, which can be =no # if you want to run EXX calculation, you should set --with-libri=install # mpich (and intel toolchain) is recommended for EXX support +# gpu-lcao supporting modify: CUDA_PATH and --enable-cuda +# export CUDA_PATH=/usr/local/cuda ./install_abacus_toolchain.sh \ --with-gcc=system \ @@ -31,4 +33,9 @@ --with-libcomm=no \ --with-4th-openmpi=no \ | tee compile.log -# if you want to use openmpi-version4: set --with-4th-openmpi=yes \ No newline at end of file +# to use openmpi-version4: set --with-4th-openmpi=yes +# to enable gpu-lcao, add the following lines: +# --enable-cuda \ +# --gpu-ver=75 \ +# one should check your gpu compute capability number +# and use it in --gpu-ver diff --git a/toolchain/toolchain_intel-mpich.sh b/toolchain/toolchain_intel-mpich.sh index 1f50679f1a..afa9871762 100755 --- a/toolchain/toolchain_intel-mpich.sh +++ b/toolchain/toolchain_intel-mpich.sh @@ -30,4 +30,4 @@ --with-libcomm=no \ --with-intel-classic=no \ | tee compile.log -# if you are using AMD server: set --with-intel-classic=yes \ No newline at end of file +# for using AMD-CPU or GPU-version: set --with-intel-classic=yes \ No newline at end of file diff --git a/toolchain/toolchain_intel.sh b/toolchain/toolchain_intel.sh index d12afc919d..4af7236896 100755 --- a/toolchain/toolchain_intel.sh +++ b/toolchain/toolchain_intel.sh @@ -12,7 +12,7 @@ # libtorch and libnpy are for deepks support, which can be =no # module load mkl mpi compiler - +export CUDA_PATH=/usr/local/cuda ./install_abacus_toolchain.sh \ --with-intel=system \ --math-mode=mkl \ @@ -31,4 +31,9 @@ --with-libcomm=no \ --with-intel-classic=no \ | tee compile.log -# if you are using AMD server: set --with-intel-classic=yes \ No newline at end of file +# for using AMD-CPU or GPU-version: set --with-intel-classic=yes +# to enable gpu-lcao, add the following lines: +# --enable-cuda \ +# --gpu-ver=75 \ +# one should check your gpu compute capability number +# and use it in --gpu-ver \ No newline at end of file