||
#!/bin/bash #PBS -l nodes=1:ppn=5 #PBS -j oe #PBS -V #PBS -l walltime=01:00:00 #PBS -q batch #PBS -S /bin/bash ### Set intel environment### source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.sh intel64 source /opt/intel/mkl/bin/mklvars.sh intel64 source /opt/intel/impi/2018.1.163/bin64/mpivars.sh cd $PBS_O_WORKDIR for(( i=1; i<=3; i++ )); do cp INCAR_$i INCAR cp CONTCAR POSCAR #IB mpirun -np 5 /opt/software/vasp.5.4.4/bin-optcell/vasp_std > out_$i done
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