diff --git a/package/ga/5.8.2/install.sh b/package/ga/5.8.2/install.sh new file mode 100644 index 0000000000000000000000000000000000000000..09fdb496b9107d8fc363316c7a8e46eae92633ae --- /dev/null +++ b/package/ga/5.8.2/install.sh @@ -0,0 +1,17 @@ +#!/bin/bash +set -x +set -e +ga_version=5.8.2 +. ${DOWNLOAD_TOOL} -u https://github.com/GlobalArrays/ga/releases/download/v5.8.2/ga-5.8.2.tar.gz + +cd ${JARVIS_TMP} +rm -rf ga-${ga_version} +tar -zxvf ${JARVIS_DOWNLOAD}/ga-5.8.2.tar.gz -C . +cd ga-${ga_version}/ +#ScaLAPACK可选项,且编译时已使能BLAS+LAPACK +#Infiniband可选项 +./configure --prefix=$1 --enable-i8 --enable-cxx --with-scalapack=${ScaLAPACK_PATH} --with-openib=${Infiniband_PATH} CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort MPICC=mpicc MPICXX=mpicxx MPIFC=mpifort MPIF77=mpifort +make -j +make install + +exit 0 diff --git a/package/hdf5/1.12.1/clang/install.sh b/package/hdf5/1.12.1/clang/install.sh index 84e1dccc4460025476bcad89f8f682303c57d942..7b06a78bab5dab2136ce0ce38dff85fefd0d470d 100644 --- a/package/hdf5/1.12.1/clang/install.sh +++ b/package/hdf5/1.12.1/clang/install.sh @@ -10,7 +10,7 @@ rm -rf hdf5-${hdf5_version} tar -xvf ${JARVIS_DOWNLOAD}/hdf5-${hdf5_version}.tar.gz cd hdf5-${hdf5_version} export CC=mpicc CXX=mpicxx FC=mpif90 F77=mpif90 -./configure --prefix=$1 --enable-fortran --enable-static=yes --with-zlib=/usr/lib --enable-parallel --enable-shared CFLAGS="-O3 -fPIC -Wno-incompatible-pointer-types-discards-qualifiers -Wno-non-literal-null-conversion" FCFLAGS="-O3 -fPIC" LDFLAGS="-Wl,--build-id" +./configure --prefix=$1 --enable-fortran --enable-static=yes --with-zlib=/usr --enable-parallel --enable-shared CFLAGS="-O3 -fPIC -Wno-incompatible-pointer-types-discards-qualifiers -Wno-non-literal-null-conversion" FCFLAGS="-O3 -fPIC" LDFLAGS="-Wl,--build-id" sed -i '11835c wl="-Wl,"' libtool make -j16 make install diff --git a/package/hdf5/1.12.1/install.sh b/package/hdf5/1.12.1/install.sh index be2dadfee2e30b82aceac0d210d29e71651d5b5d..34c23e994585f83e055c0a924fb982f800042331 100644 --- a/package/hdf5/1.12.1/install.sh +++ b/package/hdf5/1.12.1/install.sh @@ -11,7 +11,7 @@ cd hdf5-${hdf5_version} #获取除了第一个参数之外的参数 args=${@:2} if [ -z "$args" ]; then - ./configure --prefix=$1 --enable-fortran --enable-static=yes --enable-parallel --enable-shared --with-zlib=/usr/lib + ./configure --prefix=$1 --enable-fortran --enable-static=yes --enable-parallel --enable-shared --with-zlib=/usr else ./configure --prefix=$1 $args fi diff --git a/templates/OpenMolcas/24.10/openmolcas.arm.kgcc.config b/templates/OpenMolcas/24.10/openmolcas.arm.kgcc.config new file mode 100644 index 0000000000000000000000000000000000000000..fa109c448403b27dd80ea56e5fe1edd8c94dba67 --- /dev/null +++ b/templates/OpenMolcas/24.10/openmolcas.arm.kgcc.config @@ -0,0 +1,61 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +OpenMolcas/24.10 ${JARVIS_PROXY}/Molcas/OpenMolcas/archive/refs/tags/v24.10.tar.gz OpenMolcas-24.10.tar.gz + +[DEPENDENCY] +set -e +module purge +module use ./software/modulefiles +./jarvis -install kgcc/10.3.1 com +module load kgcc/10.3.1 +./jarvis -install hmpi/2.4.2 gcc +module load hmpi/2.4.2 +./jarvis -install hdf5/1.12.1 gcc+mpi +module load hdf5/1.12.1 +./jarvis -install lapack/3.10.1 gcc+mpi +module load lapack/3.10.1 +./jarvis -install ga/5.8.2 gcc+mpi + +mkdir -p ${JARVIS_ROOT}/software/app/openmolcas +mkdir -p ${JARVIS_ROOT}/software/app/openmolcas/case +tar -zxvf ${JARVIS_DOWNLOAD}/OpenMolcas-24.10.tar.gz -C ${JARVIS_TMP_DOWNLOAD} + +[ENV] +module purge +module use ./software/modulefiles +module load kgcc/10.3.1 +module load hmpi/2.4.2 +module load hdf5/1.12.1 +module load lapack/3.10.1 +export GAROOT=${JARVIS_LIBS}/kgcc10.3.1/hmpi2.4.2/ga/5.8.2 +export TMPDIR=${JARVIS_ROOT}/software/app/openmolcas/case + +[APP] +app_name = openmolcas +build_dir = ${JARVIS_TMP_DOWNLOAD}/OpenMolcas-24.10 +binary_dir = ${JARVIS_ROOT}/software/app/openmolcas +case_dir = ${JARVIS_ROOT}/software/app/openmolcas/case + +[BUILD] +pip3 install pyparsing==3.2.0 +rm -rf build/ +mkdir build +cd build/ +CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort cmake .. -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/software/app/openmolcas/ -DMPI_Fortran_COMPILER=mpifort -DMPI_C_COMPILER=mpicc -DMPI_CXX_COMPILER=mpicxx -DMPI=ON -DGA=ON -DLINALG=Manual -DLINALG_LIBRARIES="-L${JARVIS_LIBS}/kgcc10.3.1/hmpi2.4.2/lapack/3.10.1/lib64 -lblas -llapack" +make -j4 +make install + +#测试准备部分 +cp -ar ../test/ ${JARVIS_ROOT}/software/app/openmolcas/ + +[CLEAN] +rm -rf ./* + +[RUN] +#MOLCAS_NPROCS用于指定MPI并行核数 +#MOLCAS_KEEP_WORKDIR每次计算完自动清空临时文件 +run = export OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 MOLCAS_NPROCS=8 MOLCAS_KEEP_WORKDIR=NO && +binary = pymolcas verify ../test/standard/004.input +nodes = 1