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en:services:application_services:high_performance_computing:psi4 [2018/04/13 09:28]
tehlers [Using PSI4]
en:services:application_services:high_performance_computing:psi4 [2018/04/16 09:50]
tehlers [Using PSI4]
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 +====== ​ PSI4  ======
 +
 +=====  Using PSI4  =====
 +
 +Login via ssh to gwdu101 or gwdu102. Load the following modules:
 +
 +<​code>​
 +module load intel/​compiler/​64 intel/​mkl/​64 intel/​mpi/​64
 +module load psi4
 +</​code>​
 +
 +Your default scratch directory is now "/​scratch/​${USER}",​ you can control that *after* loading the module with environment variable "​PSI_SCRATCH"​. A jobscript could look like:
 +
 +<​code>​
 +#!/bin/bash
 +#BSUB -q mpi
 +#BSUB -J PSI4
 +#BSUB -n 16
 +#BSUB -W 24:00
 +#BSUB -a intelmpi
 +#BSUB -R scratch
 +#BSUB -o out.%J
 +
 +export INPUTFILE=test.dat
 +export OUTPUTFILE=out.dat
 +export PSI_SCRATCH=/​scratch/​${USER}/​psi4
 +mkdir -p $PSI_SCRATCH
 +
 +mpirun.lsf psi4 -i ${INPUTFILE} -o ${OUTPUTFILE}
 +</​code>​
 +
 +Save the script as myjob.job, for example, and submit with
 +
 +<​code>​
 +bsub < myjob.job
 +</​code>​
 +
 +[[Kategorie:​ Scientific Computing]]