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en:services:application_services:high_performance_computing:molpro [2017/09/29 13:21]
vend [Molpro]
en:services:application_services:high_performance_computing:molpro [2019/04/09 10:15]
tehlers [Molpro]
Line 15: Line 15:
 <​code>​ <​code>​
-#!/bin/ksh +#!/bin/bash 
-#BSUB -q mpi +#SBATCH ​-p medium 
-#BSUB -a intelmpi +#SBATCH ​-t 24:00:00 
-#BSUB -n 16 +#SBATCH ​-n 20
-#BSUB -W 24:00+
 mkdir -p /​scratch/​$USER mkdir -p /​scratch/​$USER
 export MOLPRO_OPTIONS="​-d /​scratch/​$USER"​ export MOLPRO_OPTIONS="​-d /​scratch/​$USER"​
-mpirun.lsf ​$MOLPRO_START/​bin/​molpro.exe [your job]</​code>​+srun $MOLPRO_START/​bin/​molpro.exe [your job]</​code>​
 \\ \\
 Submit your job via: Submit your job via:
 <​code>​ <​code>​
-bsub < [jobscript]</​code>​+sbatch ​[jobscript]</​code>​
 \\ \\
 Be sure to have your license in ~/​.molpro/​token. Be sure to have your license in ~/​.molpro/​token.