5.6. CRYSTAL17

executable

setting

Execution queue

Pcrystal(runmpi17) MPPcrystal(runmpi17MPP) Pproperties(runmpi_prop17)

source /work/app/CRYSTAL/CRYSTAL17/utils17v2/cry17.bashrc

P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001

Attention

Pcrystal and MPPcrystal are parallel version of CRYSTAL.

Pcrystal vs. MPPcrystal

  • Job Submission Script

#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname

module load oneapi/2025.0.1 2> /dev/null
source /work/app/CRYSTAL/CRYSTAL17/utils17v2/cry17.bashrc

cd ${PBS_O_WORKDIR}

runmpi17 [parallel tasks] input file  > output file 2> error file

  • example

#!/bin/sh
#PBS -l select=1
#PBS -q P_030
#PBS -N crystal

module load oneapi/2025.0.1 2> /dev/null
source /work/app/CRYSTAL/CRYSTAL17/utils17v2/cry17.bashrc

cd ${PBS_O_WORKDIR}

runmpi17 112 test11 > crystal.out 2> crystal.err