Star1
22
代码
代码
Issues17
Pull Requests8
项目讨论
Wiki
分析
Star1
22
已合并
update CP2K-2023.2 #903
YangHongLin___Joker创建于 2025年12月15日
update CP2K-2023.2 #903
已合并
YangHongLin___Joker创建于 2025年12月15日
从refs/pull/903/head合入到master
共 1 个文件变更+14-15
Mtemplates/CP2K/2023.2/data.CP2K.gcc.cpu.config+14-15
@@ -28,23 +28,21 @@ Tiled-MM/v2.2 https://www.cp2k.org/static/downloads/Tiled-MM-v2.2.tar.gz
28[DEPENDENCY]28[DEPENDENCY]
29module purge29module purge
30./jarvis -install hpckit/${HPCKIT_VERSION} any30./jarvis -install hpckit/${HPCKIT_VERSION} any
31- 
32- 
33module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles31module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
34module load gcc/compiler12.3.1/gccmodule32module load gcc/compiler12.3.1/gccmodule
35-module load gcc/hmpi2.4.3/hmpi33+module load gcc/hmpi${HMPI_VERSION}/release
36-module load gcc/kml2.5.0/kml34+module load gcc/kml${HPCKIT_VERSION}/kml
37-module unload gcc/kml2.5.0/kblas/pthread 35+module unload gcc/kml${HPCKIT_VERSION}/kblas/pthread
38-module load gcc/kml2.5.0/kblas/omp 36+module load gcc/kml${HPCKIT_VERSION}/kblas/multi
39 37 
40[ENV]38[ENV]
41module purge39module purge
42module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles40module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
43module load gcc/compiler12.3.1/gccmodule41module load gcc/compiler12.3.1/gccmodule
44-module load gcc/hmpi2.4.3/hmpi42+module load gcc/hmpi${HMPI_VERSION}/release
45-module load gcc/kml2.5.0/kml43+module load gcc/kml${HPCKIT_VERSION}/kml
46-module unload gcc/kml2.5.0/kblas/pthread44+module unload gcc/kml${HPCKIT_VERSION}/kblas/pthread
47-module load gcc/kml2.5.0/kblas/omp45+module load gcc/kml${HPCKIT_VERSION}/kblas/multi
48export PATH=${JARVIS_ROOT}/cp2k-2023.2/exe/local:$PATH46export PATH=${JARVIS_ROOT}/cp2k-2023.2/exe/local:$PATH
49export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/openblas-0.3.23/lib:$LD_LIBRARY_PATH47export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/openblas-0.3.23/lib:$LD_LIBRARY_PATH
50export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/lib:$LD_LIBRARY_PATH48export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/lib:$LD_LIBRARY_PATH
@@ -71,6 +69,7 @@ binary_dir = ${JARVIS_ROOT}/cp2k-2023.2/exe/local
71case_dir = ${JARVIS_ROOT}/cp2k-2023.2/benchmarks/QS_mp2_rpa/32-H2O69case_dir = ${JARVIS_ROOT}/cp2k-2023.2/benchmarks/QS_mp2_rpa/32-H2O
72 70 
73[BUILD]71[BUILD]
72+set -e
74cd ${JARVIS_ROOT}73cd ${JARVIS_ROOT}
75rm -rf cp2k-2023.274rm -rf cp2k-2023.2
76tar xf ${JARVIS_DOWNLOAD}/cp2k-2023.2.tar.bz275tar xf ${JARVIS_DOWNLOAD}/cp2k-2023.2.tar.bz2
@@ -103,15 +102,15 @@ cp ${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/arch/* ${JARVIS_ROOT}/cp2k
103cd ${JARVIS_ROOT}/cp2k-2023.2102cd ${JARVIS_ROOT}/cp2k-2023.2
104source tools/toolchain/install/setup103source tools/toolchain/install/setup
105sed -i "s%-g%%g" arch/local.psmp104sed -i "s%-g%%g" arch/local.psmp
106-sed -i "s%PROFOPT)%PROFOPT) -L${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/lib -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/sve -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/noarch -lkm -lkm_l9 -lklapack_full -lkscalapack_full -lkfft -lkfft_omp -lkfft_omp_mpi -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/${kp}/kblas/omp -lkblas%g" arch/local.psmp105+sed -i "s%PROFOPT)%PROFOPT) -L${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/lib -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/sve -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/noarch -lkm -lkm_l9 -lklapack_full -lkscalapack_full -lfftw3 -lkfft -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/${kp}/kblas/multi -lkblas%g" arch/local.psmp
107-sed -i "s%\$(FCFLAGS)%\$(FCFLAGS) -L${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/lib -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/sve -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/noarch -lkm -lkm_l9 -lklapack_full -lkscalapack_full -lkfft -lkfft_omp -lkfft_omp_mpi -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/${kp}/kblas/omp -lkblas%g" arch/local.psmp106+sed -i "s%\$(FCFLAGS)%\$(FCFLAGS) -L${JARVIS_ROOT}/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/lib -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/${kp} -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/noarch -lkm -lkm_l9 -lklapack_full -lkscalapack_full -lfftw3 -lkfft -L${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib/${kp}/kblas/multi -lkblas%g" arch/local.psmp
108-make -j 128 ARCH=local VERSION=psmp107+make -j $(nproc) ARCH=local VERSION=psmp
109 108 
110[CLEAN]109[CLEAN]
111rm -rf ${JARVIS_ROOT}/cp2k-2023.2110rm -rf ${JARVIS_ROOT}/cp2k-2023.2
112 111 
113[RUN]112[RUN]
114-run = mpirun --allow-run-as-root -np 128 -map-by ppr:128:node:pe=1 -bind-to core -x OMP_NUM_THREADS=1113+run = mpirun --allow-run-as-root -np $(nproc) -map-by ppr:$(nproc):node:pe=1 -bind-to core -x OMP_NUM_THREADS=1
115binary = cp2k.psmp RI-MP2.inp114binary = cp2k.psmp RI-MP2.inp
116nodes = 1115nodes = 1
117 116 
@@ -123,4 +122,4 @@ cd ${JARVIS_ROOT}/cp2k-2023.2/benchmarks/QS_mp2_rpa/32-H2O
123 122 
124echo 3 > /proc/sys/vm/drop_caches123echo 3 > /proc/sys/vm/drop_caches
125 124 
126-time -p mpirun --allow-run-as-root -np 128 -map-by ppr:128:node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 cp2k.psmp RI-MP2.inp125+time -p mpirun --allow-run-as-root -np $(nproc) -map-by ppr:$(nproc):node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 cp2k.psmp RI-MP2.inp