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added template config file for CP2K 2024.2 #1214
edfun创建于 5月29日
added template config file for CP2K 2024.2 #1214
已开启
edfun创建于 5月29日
从edfun/hpcrunnerfeature/add-CP2K-2024.2-config合入到openeuler/hpcrunnermaster
共 1 个文件变更+127-0
Atemplates/CP2K/2024.2/data.CP2K.gcc.cpu.config+127-0
@@ -0,0 +1,127 @@
1+[SERVER]
2+11.11.11.11
3+ 
4+[DOWNLOAD]
5+cp2k/2024.2 https://github.com/cp2k/cp2k/releases/download/v2024.2/cp2k-2024.2.tar.bz2
6+cmake/3.30.0 https://www.cp2k.org/static/downloads/cmake-3.30.0-linux-aarch64.sh
7+COSMA/v2.6.6 https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz
8+COSTA/v2.2.2 https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz
9+elpa/2024.03.001 https://www.cp2k.org/static/downloads/elpa-2024.03.001.tar.gz
10+fftw/3.3.10 https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz
11+gsl/2.7 https://www.cp2k.org/static/downloads/gsl-2.7.tar.gz
12+hdf5/1.14.2 https://www.cp2k.org/static/downloads/hdf5-1.14.2.tar.bz2
13+libint/v2.6.0 https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz
14+libvdwxc/0.4.0 https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
15+libvori/220621 https://www.cp2k.org/static/downloads/libvori-220621.tar.gz
16+libxc/6.2.2 https://www.cp2k.org/static/downloads/libxc-6.2.2.tar.gz
17+libxsmm/1.17 https://www.cp2k.org/static/downloads/libxsmm-1.17.tar.gz
18+OpenBLAS/0.3.27 https://www.cp2k.org/static/downloads/OpenBLAS-0.3.27.tar.gz
19+openmpi/4.1.5 https://www.cp2k.org/static/downloads/openmpi-4.1.5.tar.gz
20+plumed/2.8.2 https://www.cp2k.org/static/downloads/plumed-src-2.8.2.tgz
21+scalapack/2.2.1 https://www.cp2k.org/static/downloads/scalapack-2.2.1.tgz
22+SIRIUS/7.5.2 https://www.cp2k.org/static/downloads/SIRIUS-7.5.2.tar.gz
23+SpFFT/1.1.0 https://www.cp2k.org/static/downloads/SpFFT-1.1.0.tar.gz
24+spglib/2.3.1 https://www.cp2k.org/static/downloads/spglib-2.3.1.tar.gz
25+SpLA/1.6.1 https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz
26+Tiled-MM/v2.3.1 https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.1.tar.gz
27+libgrpp-main/20231225 https://www.cp2k.org/static/downloads/libgrpp-main-20231225.zip
28+ 
29+[DEPENDENCY]
30+module purge
31+./jarvis -install hpckit/${HPCKIT_VERSION} any
32+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
33+module load gcc/compiler12.3.1/gccmodule
34+module load gcc/hmpi${HMPI_VERSION}/release
35+module load gcc/kml${HPCKIT_VERSION}/kml
36+module unload gcc/kml${HPCKIT_VERSION}/kblas/pthread
37+module load gcc/kml${HPCKIT_VERSION}/kblas/multi
38+ 
39+[ENV]
40+module purge
41+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
42+module load gcc/compiler12.3.1/gccmodule
43+module load gcc/hmpi${HMPI_VERSION}/release
44+module load gcc/kml${HPCKIT_VERSION}/kml
45+module unload gcc/kml${HPCKIT_VERSION}/kblas/pthread
46+module load gcc/kml${HPCKIT_VERSION}/kblas/multi
47+export PATH=${JARVIS_ROOT}/cp2k-2024.2/exe/local:$PATH
48+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/openblas-0.3.27/lib:$LD_LIBRARY_PATH
49+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/fftw-3.3.10/lib:$LD_LIBRARY_PATH
50+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib:$LD_LIBRARY_PATH
51+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/libxc-6.2.2/lib:$LD_LIBRARY_PATH
52+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/scalapack-2.2.1/lib:$LD_LIBRARY_PATH
53+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/COSMA-2.6.6/lib:$LD_LIBRARY_PATH
54+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/elpa-2024.03.001/lib:$LD_LIBRARY_PATH
55+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/gsl-2.7/lib:$LD_LIBRARY_PATH
56+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/plumed-2.8.2/lib:$LD_LIBRARY_PATH
57+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/hdf5-1.14.2/lib:$LD_LIBRARY_PATH
58+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/libvdwxc-0.4.0/lib:$LD_LIBRARY_PATH
59+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/spglib-2.3.1/lib:$LD_LIBRARY_PATH
60+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/libvori-220621/lib:$LD_LIBRARY_PATH
61+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/SpFFT-1.1.0/lib:$LD_LIBRARY_PATH
62+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/SpLA-1.6.1/lib:$LD_LIBRARY_PATH
63+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/sirius-7.5.2/lib:$LD_LIBRARY_PATH
64+export LD_LIBRARY_PATH=${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/sirius-7.5.2/lib/cuda:$LD_LIBRARY_PATH
65+ 
66+[APP]
67+app_name = CP2K
68+build_dir = ${JARVIS_ROOT}
69+binary_dir = ${JARVIS_ROOT}/cp2k-2024.2/exe/local
70+case_dir = ${JARVIS_ROOT}/cp2k-2024.2/benchmarks/QS_mp2_rpa/32-H2O
71+ 
72+[BUILD]
73+set -e
74+cd ${JARVIS_ROOT}
75+rm -rf cp2k-2024.2
76+tar xf ${JARVIS_DOWNLOAD}/cp2k-2024.2.tar.bz2
77+cd cp2k-2024.2/tools/toolchain
78+mkdir build
79+cp ${JARVIS_DOWNLOAD}/cmake-3.30.0-linux-aarch64.sh build
80+cp ${JARVIS_DOWNLOAD}/COSMA-v2.6.6.tar.gz build
81+cp ${JARVIS_DOWNLOAD}/COSTA-v2.2.2.tar.gz build
82+cp ${JARVIS_DOWNLOAD}/elpa-2024.03.001.tar.gz build
83+cp ${JARVIS_DOWNLOAD}/fftw-3.3.10.tar.gz build
84+cp ${JARVIS_DOWNLOAD}/gsl-2.7.tar.gz build
85+cp ${JARVIS_DOWNLOAD}/hdf5-1.14.2.tar.bz2 build
86+cp ${JARVIS_DOWNLOAD}/libint-v2.6.0-cp2k-lmax-5.tgz build
87+cp ${JARVIS_DOWNLOAD}/libvdwxc-0.4.0.tar.gz build
88+cp ${JARVIS_DOWNLOAD}/libvori-220621.tar.gz build
89+cp ${JARVIS_DOWNLOAD}/libxc-6.2.2.tar.gz build
90+cp ${JARVIS_DOWNLOAD}/libxsmm-1.17.tar.gz build
91+cp ${JARVIS_DOWNLOAD}/OpenBLAS-0.3.27.tar.gz build
92+cp ${JARVIS_DOWNLOAD}/openmpi-4.1.5.tar.gz build
93+cp ${JARVIS_DOWNLOAD}/plumed-src-2.8.2.tgz build
94+cp ${JARVIS_DOWNLOAD}/scalapack-2.2.1.tgz build
95+cp ${JARVIS_DOWNLOAD}/SIRIUS-7.5.2.tar.gz build
96+cp ${JARVIS_DOWNLOAD}/SpFFT-1.1.0.tar.gz build
97+cp ${JARVIS_DOWNLOAD}/spglib-2.3.1.tar.gz build
98+cp ${JARVIS_DOWNLOAD}/SpLA-1.6.1.tar.gz build
99+cp ${JARVIS_DOWNLOAD}/Tiled-MM-v2.3.1.tar.gz build
100+cp ${JARVIS_DOWNLOAD}/libgrpp-main-20231225.zip build
101+sed -i "49a sed -i 's%(int,long)%int%g' python/plumed.pyx" scripts/stage6/install_plumed.sh
102+./install_cp2k_toolchain.sh --math-mode=openblas --with-openmpi=system --with-plumed=install --with-libxsmm=no
103+cp ${JARVIS_ROOT}/cp2k-2024.2/tools/toolchain/install/arch/* ${JARVIS_ROOT}/cp2k-2024.2/arch/
104+cd ${JARVIS_ROOT}/cp2k-2024.2
105+source tools/toolchain/install/setup
106+sed -i "s%-g%%g" arch/local.psmp
107+sed -i "s%PROFOPT)%PROFOPT) -L${JARVIS_ROOT}/cp2k-2024.2/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/${kp}/kblas/multi -lkblas%g" arch/local.psmp
108+sed -i "s%\$(FCFLAGS)%\$(FCFLAGS) -L${JARVIS_ROOT}/cp2k-2024.2/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
109+make -j $(nproc) ARCH=local VERSION=psmp
110+ 
111+[CLEAN]
112+rm -rf ${JARVIS_ROOT}/cp2k-2024.2
113+ 
114+[RUN]
115+run = mpirun --allow-run-as-root -np $(nproc) -map-by ppr:$(nproc):node:pe=1 -bind-to core -x OMP_NUM_THREADS=1
116+binary = cp2k.psmp RI-MP2.inp
117+nodes = 1
118+ 
119+[BATCH]
120+#!/bin/bash
121+ 
122+ 
123+cd ${JARVIS_ROOT}/cp2k-2024.2/benchmarks/QS_mp2_rpa/32-H2O
124+ 
125+echo 3 > /proc/sys/vm/drop_caches
126+ 
127+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