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en:services:application_services:high_performance_computing:psi4 [2018/04/16 09:50]
tehlers [Using PSI4]
en:services:application_services:high_performance_computing:psi4 [2019/04/08 14:44] (current)
tehlers [Using PSI4]
Line 14: Line 14:
 <​code>​ <​code>​
 #!/bin/bash #!/bin/bash
-#BSUB -q mpi +#SBATCH ​-p medium 
-#BSUB -J PSI4 +#SBATCH ​-J PSI4 
-#BSUB -n 16 +#SBATCH ​-n 20 
-#BSUB -W 24:00 +#SBATCH ​-t 1-00:00:00 
-#BSUB -a intelmpi +#SBATCH ​-scratch 
-#BSUB -scratch +#SBATCH ​-o out.%J
-#BSUB -o out.%J+
  
 export INPUTFILE=test.dat export INPUTFILE=test.dat
Line 27: Line 26:
 mkdir -p $PSI_SCRATCH mkdir -p $PSI_SCRATCH
  
-mpirun.lsf ​psi4 -i ${INPUTFILE} -o ${OUTPUTFILE}+srun psi4 -i ${INPUTFILE} -o ${OUTPUTFILE}
 </​code>​ </​code>​
  
Line 33: Line 32:
  
 <​code>​ <​code>​
-bsub < myjob.job+sbatch ​myjob.job
 </​code>​ </​code>​
  
 [[Kategorie:​ Scientific Computing]] [[Kategorie:​ Scientific Computing]]