PBS for CP2K
cp2k-pbs
1#!/bin/bash
2#PBS -N cp2k-test
3#PBS -l nodes=1:ppn=36
4#PBS -l walltime=999:00:00
5#PBS -q n56
6#PBS -j oe
7#PBS -V
8JOBNAME=test.inp
9
10cd $PBS_O_WORKDIR
11
12#source ~/.bashrc
13source /share/apps/intel/intel-2018up4/parallel_studio_xe_2018/bin/psxevars.sh intel64 && \
14source /share/apps/intel/intel-2018up4/compilers_and_libraries_2018.5.274/linux/mkl/bin/mklvars.sh intel64 && \
15source /share/apps/intel/intel-2018up4/compilers_and_libraries_2018.5.274/linux/bin/ifortvars.sh intel64 && \
16source /share/apps/intel/intel-2018up4/compilers_and_libraries_2018.5.274/linux/bin/iccvars.sh intel64 && \
17source /share/apps/intel/intel-2018up4/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpivars.sh intel64
18
19source /share/apps/cp2k/gnu/install/setup
20export PATH=/share/apps/cp2k/gnu/exe/local:${PATH}
21
22
23
24#source /opt/env-intel.sh
25#ulimit -s unlimited
26export LD_LIBRARY_PATH=/share/apps/cp2k/gnu/install/elpa-2020.11.001/cpu/lib:$LD_LIBRARY_PATH
27mpirun -np 36 /share/apps/cp2k/gnu/exe/local/cp2k.popt $JOBNAME > test_pbs.out