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en:services:application_services:high_performance_computing:psi4 [2021/04/22 15:26]
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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/​${USER}",​ you can control that *after* loading the module with environment variable "​PSI_SCRATCH"​. A jobscript could look like: 
- 
-<​code>​ 
-#!/bin/bash 
-#SBATCH -p medium 
-#SBATCH -J PSI4 
-#SBATCH -n 20 
-#SBATCH -t 1-00:00:00 
-#SBATCH -C scratch 
-#SBATCH -o out.%J 
- 
-export INPUTFILE=test.dat 
-export OUTPUTFILE=out.dat 
-export PSI_SCRATCH=/​scratch/​${USER}/​psi4 
-mkdir -p $PSI_SCRATCH 
- 
-srun psi4 -i ${INPUTFILE} -o ${OUTPUTFILE} 
-</​code>​ 
- 
-Save the script as myjob.job, for example, and submit with 
- 
-<​code>​ 
-sbatch myjob.job 
-</​code>​ 
- 
-[[Kategorie:​ Scientific Computing]]