diff --git a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config index bfedd64986b5601760ee4314071d6eabe5fd06ea..157bb279e9460baeeaef4c418ad9b9bb1d3ef805 100644 --- a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config +++ b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config @@ -7,12 +7,15 @@ cp2k/8.2 https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2 [DEPENDENCY] module purge module use ./software/modulefiles -module use ./software/moduledeps/bisheng4.2.0 -module use ./software/moduledeps/bisheng4.2.0-hmpi25.0.0 -./jarvis -install package/hpckit/${HPCKIT_VERSION} any -module use ${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/modulefiles -module load bisheng/compiler4.2.0/bishengmodule -export CC=clang CXX=clang++ FC=flang +module purge +module use ./software/modulefiles +./jarvis -install hpckit/${HPCKIT_VERSION} any +module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles +module use ./software/moduledeps/bisheng${BISHENG_VERSION} +module use ./software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION} +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release + +export CC=clang FC=flang CXX=clang++ ./jarvis -install cmake/3.23.1 any module load cmake/3.23.1 ./jarvis -install gmp/6.2.0 clang @@ -27,7 +30,7 @@ module load boost-clang/1.72.0 module load gmp/6.2.0 gsl/2.6 libvori/21.04.12 module load libxc/5.1.4 openblas/0.3.18 spglib/1.16.0 module load lapack-bisheng/3.8.0 -module load bisheng/hmpi25.0.0/hmpi + export CC=mpicc CXX=mpicxx FC=mpifort export boost_path=$BOOST_CLANG_PATH ./jarvis -install libint/2.6.0 clang+mpi @@ -38,21 +41,19 @@ module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 scalapack-clang/2.1.0 ./jarvis -install elpa/2020.11.001 clang+mpi module load elpa/2020.11.001 - [ENV] module purge module use ./software/modulefiles -module use ./software/moduledeps/bisheng4.2.0 -module use ./software/moduledeps/bisheng4.2.0-hmpi25.0.0 -module use ${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/modulefiles -module load bisheng/compiler4.2.0/bishengmodule +module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles +module use ./software/moduledeps/bisheng${BISHENG_VERSION} +module use ./software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION} +module load bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release export CC=clang CXX=clang++ FC=flang module load cmake/3.23.1 module load boost-clang/1.72.0 module load gmp/6.2.0 gsl/2.6 libvori/21.04.12 module load libxc/5.1.4 openblas/0.3.18 spglib/1.16.0 module load lapack-bisheng/3.8.0 -module load bisheng/hmpi25.0.0/hmpi export CC=mpicc CXX=mpicxx FC=mpifort export boost_path=$BOOST_CLANG_PATH module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 scalapack-clang/2.1.0 @@ -69,10 +70,11 @@ case_dir = ${JARVIS_ROOT}/cp2k-8.2/benchmarks/QS/ [BUILD] cd ${JARVIS_ROOT} rm -rf cp2k-8.2 +tar -xf ${JARVIS_DOWNLOAD}/cp2k-8.2.tar.bz2 cd ${JARVIS_ROOT}/cp2k-8.2/arch cp ${JARVIS_ROOT}/templates/CP2K/8.2/Linux-arm-clang-sve.psmp ./ -sed -i "9s%path1%${JARVIS_ROOT}/software/libs/bisheng3.2.0/hmpi2.3.0%g" Linux-arm-clang-sve.psmp -sed -i "10s%path2%${JARVIS_ROOT}/software/libs/bisheng3.2.0%g" Linux-arm-clang-sve.psmp +sed -i "9s%path1%${JARVIS_ROOT}/software/libs/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}%g" Linux-arm-clang-sve.psmp +sed -i "10s%path2%${JARVIS_ROOT}/software/libs/bisheng${BISHENG_VERSION}%g" Linux-arm-clang-sve.psmp cd .. make -j ARCH=Linux-arm-clang-sve VERSION=psmp