diff --git a/templates/CP2K/2023.2/data.CP2K.gcc.cpu.x86.config b/templates/CP2K/2023.2/data.CP2K.gcc.cpu.x86.config new file mode 100644 index 0000000000000000000000000000000000000000..4a6c0ae3ba3e09de048b2c51d262bf0e21247ed3 --- /dev/null +++ b/templates/CP2K/2023.2/data.CP2K.gcc.cpu.x86.config @@ -0,0 +1,118 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +cp2k/2023.2 https://github.com/cp2k/cp2k/releases/download/v2023.2/cp2k-2023.2.tar.bz2 +cmake/3.26.3 https://www.cp2k.org/static/downloads/cmake-3.26.3-linux-x86_64.sh +COSMA/v2.6.6 https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz +COSTA/v2.2.2 https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz +elpa/2022.11.001 https://www.cp2k.org/static/downloads/elpa-2022.11.001.tar.gz +fftw/3.3.10 https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz +gsl/2.7 https://www.cp2k.org/static/downloads/gsl-2.7.tar.gz +hdf5/1.12.0 https://www.cp2k.org/static/downloads/hdf5-1.12.0.tar.bz2 +libint/v2.6.0 https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz +libvdwxc/0.4.0 https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz +libvori/220621 https://www.cp2k.org/static/downloads/libvori-220621.tar.gz +libxc/6.2.2 https://www.cp2k.org/static/downloads/libxc-6.2.2.tar.gz +libxsmm/1.17 https://www.cp2k.org/static/downloads/libxsmm-1.17.tar.gz +OpenBLAS/0.3.23 https://www.cp2k.org/static/downloads/OpenBLAS-0.3.23.tar.gz +openmpi/4.1.5 https://www.cp2k.org/static/downloads/openmpi-4.1.5.tar.gz +plumed/2.8.2 https://www.cp2k.org/static/downloads/plumed-src-2.8.2.tgz +scalapack/2.2.1 https://www.cp2k.org/static/downloads/scalapack-2.2.1.tgz +SIRIUS/7.4.3 https://www.cp2k.org/static/downloads/SIRIUS-7.4.3.tar.gz +SpFFT/1.0.6 https://www.cp2k.org/static/downloads/SpFFT-1.0.6.tar.gz +spglib/1.16.2 https://www.cp2k.org/static/downloads/spglib-1.16.2.tar.gz +SpLA/1.5.5 https://www.cp2k.org/static/downloads/SpLA-1.5.5.tar.gz +Tiled-MM/v2.2 https://www.cp2k.org/static/downloads/Tiled-MM-v2.2.tar.gz + +[DEPENDENCY] +module purge +./jarvis -install package/gcc/9.3.0 com +module use ${JARVIS_ROOT}/software/modulefiles +module load gcc/9.3.0 + +[ENV] +module purge +module use ${JARVIS_ROOT}/software/modulefiles +module load gcc/9.3.0 +export PATH=${JARVIS_ROOT}/cp2k-2023.2/exe/local:$PATH +export PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/bin:$PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/openblas-0.3.23/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/libxc-6.2.2/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/scalapack-2.2.1/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/COSMA-2.6.6/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/elpa-2022.11.001/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/gsl-2.7/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/plumed-2.8.2/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/hdf5-1.12.0/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/libvdwxc-0.4.0/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/spglib-1.16.2/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/libvori-220621/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/SpFFT-1.0.6/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/SpLA-1.5.5/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/sirius-7.4.3/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/sirius-7.4.3/lib/cuda:$LD_LIBRARY_PATH + + + +[APP] +app_name = CP2K +build_dir = ${JARVIS_ROOT} +binary_dir = ${JARVIS_ROOT}/cp2k-2023.2/exe/local +case_dir = ${JARVIS_ROOT}/cp2k-2023.2/benchmarks/QS_mp2_rpa/32-H2O + +[BUILD] +cd ${JARVIS_ROOT} +rm -rf cp2k-2023.2 +tar xf ${JARVIS_DOWNLOAD}/cp2k-2023.2.tar.bz2 +cd cp2k-2023.2/tools/toolchain +mkdir build +cp ${JARVIS_DOWNLOAD}/cmake-3.26.3-linux-x86_64.sh build +cp ${JARVIS_DOWNLOAD}/COSMA-v2.6.6.tar.gz build +cp ${JARVIS_DOWNLOAD}/COSTA-v2.2.2.tar.gz build +cp ${JARVIS_DOWNLOAD}/elpa-2022.11.001.tar.gz build +cp ${JARVIS_DOWNLOAD}/fftw-3.3.10.tar.gz build +cp ${JARVIS_DOWNLOAD}/gsl-2.7.tar.gz build +cp ${JARVIS_DOWNLOAD}/hdf5-1.12.0.tar.bz2 build +cp ${JARVIS_DOWNLOAD}/libint-v2.6.0-cp2k-lmax-5.tgz build +cp ${JARVIS_DOWNLOAD}/libvdwxc-0.4.0.tar.gz build +cp ${JARVIS_DOWNLOAD}/libvori-220621.tar.gz build +cp ${JARVIS_DOWNLOAD}/libxc-6.2.2.tar.gz build +cp ${JARVIS_DOWNLOAD}/libxsmm-1.17.tar.gz build +cp ${JARVIS_DOWNLOAD}/OpenBLAS-0.3.23.tar.gz build +cp ${JARVIS_DOWNLOAD}/openmpi-4.1.5.tar.gz build +cp ${JARVIS_DOWNLOAD}/plumed-src-2.8.2.tgz build +cp ${JARVIS_DOWNLOAD}/scalapack-2.2.1.tgz build +cp ${JARVIS_DOWNLOAD}/SIRIUS-7.4.3.tar.gz build +cp ${JARVIS_DOWNLOAD}/SpFFT-1.0.6.tar.gz build +cp ${JARVIS_DOWNLOAD}/spglib-1.16.2.tar.gz build +cp ${JARVIS_DOWNLOAD}/SpLA-1.5.5.tar.gz build +cp ${JARVIS_DOWNLOAD}/Tiled-MM-v2.2.tar.gz build +#Note:"SKYLAKEX" is the current chip architecture of the server. Users should refer to the actual chip architecture of the server for accuracy. +sed '/^ make lapack_prebuild/s/$/ TARGET=SKYLAKEX/' scripts/get_openblas_arch.sh + +./install_cp2k_toolchain.sh --math-mode=openblas --with-openmpi=install --mpi-mode=openmpi --no-check-certificate +cp ${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/arch/* ${JARVIS_ROOT}/cp2k-2023.2/arch/ +cd ${JARVIS_ROOT}/cp2k-2023.2 +source tools/toolchain/install/setup +make -j 88 ARCH=local VERSION=psmp + +[CLEAN] +rm -rf ${JARVIS_ROOT}/cp2k-2023.2 + +[RUN] +run = mpirun --allow-run-as-root -np 88 -map-by ppr:88:node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 +binary = cp2k.psmp RI-MP2.inp +nodes = 1 + +[BATCH] +#!/bin/bash + + +cd ${JARVIS_ROOT}/cp2k-2023.2/benchmarks/QS_mp2_rpa/32-H2O + +echo 3 > /proc/sys/vm/drop_caches + +time -p mpirun --allow-run-as-root -np 88 -map-by ppr:8:node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 cp2k.psmp RI-MP2.inp