diff --git a/package/openblas/0.3.28/install.sh b/package/openblas/0.3.28/install.sh new file mode 100644 index 0000000000000000000000000000000000000000..ecf60dc2f553b2a55aedb82dea616f043fdf4bdf --- /dev/null +++ b/package/openblas/0.3.28/install.sh @@ -0,0 +1,4 @@ +#!/bin/bash +set -e +export openblas_ver=0.3.28 +../meta.sh $1 diff --git a/templates/gromacs/2024.2/data.gromacs.arm.cpu.openblas.config b/templates/gromacs/2024.2/data.gromacs.arm.cpu.openblas.config new file mode 100644 index 0000000000000000000000000000000000000000..b58cae749b43b808bebee10dd597c22f9adb2b8d --- /dev/null +++ b/templates/gromacs/2024.2/data.gromacs.arm.cpu.openblas.config @@ -0,0 +1,70 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +gromacs/2024.2 http://ftp.gromacs.org/gromacs/gromacs-2024.2.tar.gz + +[DEPENDENCY] +module purge + +#gromacs 安装时需要使用kgcc进行测试,不安装则会出现c++17类型报错 +./jarvis -install kgcc/10.3.1 com +module load ./software/modulefiles/kgcc/10.3.1 + +./jarvis -install package/hpckit/${HPCKIT_VERSION}/ any +module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule +module load bisheng/hmpi${HMPI_VERSION} + +./jarvis -install package/openblas/0.3.28 bisheng +module use ./software/moduledeps +module load bisheng${BISHENG_VERSION}/openblas/0.3.28 +./jarvis -install package/fftw/3.3.10 bisheng+mpi +module load bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}/fftw/3.3.10 +./jarvis -install cmake/3.28.2 bisheng +module load bisheng${BISHENG_VERSION}/cmake/3.28.2 + + + +[ENV] +module purge +module load ./software/modulefiles/kgcc/10.3.1 +module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule +module load bisheng/hmpi${HMPI_VERSION} +module use ./software/moduledeps +module load bisheng${BISHENG_VERSION}/openblas/0.3.28 bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}/fftw/3.3.10 +module load bisheng${BISHENG_VERSION}/cmake/3.28.2 +export PATH=$JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}/gromacs-2024.2/bin:$PATH +export FFTW_PATH=$JARVIS_ROOT/software/libs/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/fftw/3.3.10 + +[APP] +app_name = gromacs +build_dir = $JARVIS_TMP +binary_dir = $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}/gromacs-2024.2/bin +case_dir = $JARVIS_TMP + +[BUILD] +rm -rf $JARVIS_TMP/gromacs-2024.2 +cd $JARVIS_TMP +tar -xf ${JARVIS_DOWNLOAD}/gromacs-2024.2.tar.gz +cd gromacs-2024.2 +mkdir -p build +cd build +export OPENBLAS_PATH=${JARVIS_ROOT}/software/libs/bisheng${BISHENG_VERSION}/openblas/0.3.28 + +export CC=clng CXX=clang++ FC=flang +cmake ../ -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}/gromacs-2024.2 -DCMAKE_BUILD_TYPE=Release -DGMX_MPI=ON -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DMPI_C_COMPILER=mpicc -DMPI_CXX_COMPILER=mpicxx -DGMX_INSTALL_LEGACY_API=ON -DGMX_HWLOC=OFF -DGMX_EXTERNAL_LAPACK=ON -DGMX_LAPACK_USER=$OPENBLAS_PATH/lib/libopenblas.a -DGMX_EXTERNAL_BLAS=ON -DGMX_BLAS_USER=$OPENBLAS_PATH/lib/libopenblas.a -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_OPENMP=ON -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY=$FFTW_PATH/lib/libfftw3f.a -DCMAKE_CXX_FLAGS="-lflang" -DCMAKE_VERBOSE_MAKEFILE=ON +make -j verbose=1 +make install + +[CLEAN] +rm -rf $JARVIS_TMP/gromacs-2024.2/build/* + +[RUN] +run = +binary = mpirun -np 128 --allow-run-as-root -x UCX_TLS=sm --bind-to cpulist:ordered -mca pml ucx -mca btl ^vader,tcp,openib,uct $JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HPCKIT_VERSION}/gromacs-2024.2/bin/gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -npme 40 -g md_sve_0229-ucpg-bisheng.log -s stmv.28M.tpr +nodes = 1 + + + diff --git a/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config b/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config index 5e5cc0f04530ec01da65497c6a9fa9fa37931736..c29dd983269eae361eb8020be21e7128901a3513 100644 --- a/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config +++ b/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config @@ -7,7 +7,7 @@ set -e set -x module purge -./jarvis -install hpckit/2025.3.30 com +./jarvis -install hpckit/${HPCKIT_VERSION} any ./jarvis -install fftw/yum com cd ${JARVIS_TMP} @@ -18,11 +18,11 @@ tar -zxvf ${JARVIS_DOWNLOAD}/vasp.5.4.4.tar.gz set -e set -x module purge -module use software/compiler/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles -module load bisheng/compiler4.2.0/bishengmodule -module load bisheng/hmpi25.0.0/hmpi -module load bisheng/kml25.0.0/kml -module load bisheng/kml25.0.0/kblas/multi +module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule +module load bisheng/hmpi${HMPI_VERSION} +module load bisheng/kml${HMPI_VERSION}/kml +module load bisheng/kml${HMPI_VERSION}/kblas/multi export HPCKIT_PATH=$JARVIS_COMPILER/hpckit/${HPCKIT_VERSION} export KML_LIB=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib @@ -30,7 +30,7 @@ export KML_PATH=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml export LD_LIBRARY_PATH=${KML_LIB}/noarch:${KML_LIB}/${kp}:$LD_LIBRARY_PATH export LD_LIBRARY_PATH=${KML_LIB}/${kp}/kblas/multi:$LD_LIBRARY_PATH -kml_path="-L${HPCKIT_PATH}/HPCKit/25.0.0t/kml/bisheng/lib/noarch -lkm -lkm_l9" +kml_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/noarch -lkm -lkm_l9" kml_inc=${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/include blas_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp}/kblas/multi -lkblas" fftw_path="-L${HPCKIT_PATH}/HPCKit/${HPCKIT_VERSION}/kml/bisheng/lib/${kp} -lkfft -lfftw3"