Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
Last revision Both sides next revision
en:services:application_services:high_performance_computing:orca [2019/04/08 14:05]
tehlers [Using ORCA]
en:services:application_services:high_performance_computing:orca [2019/05/09 09:14]
mboden [Using ORCA]
Line 35: Line 35:
 #SBATCH -t 1-00:00:00 #SBATCH -t 1-00:00:00
 #SBATCH --ntasks-per-node=20 #SBATCH --ntasks-per-node=20
-#SBATCH --signal=12@600+#SBATCH --signal=B:12@600
  
 INPUTFILE=test.inp INPUTFILE=test.inp
  
-TEMP=/​local/​${USER}/​orca.${SLURM_JOB_ID} +work=$PWD
-srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 mkdir -p ${TEMP} >/​dev/​null 2>&​1 +
-work=$(pwd)+
  
-trap 'srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 ​/bin/cp -af ${TEMP}/* ${work}/; exit 12' 12+trap 'srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/* ${work}/; exit 12' 12
  
-/bin/cp -af ${INPUTFILE} ${work}/​*.gbw ${work}/​*.pot ${TEMP}/+cp -af ${INPUTFILE} ${work}/​*.gbw ${work}/​*.pot ${TMP_LOCAL}/
  
-cd $TEMP+cd $TMP_LOCAL
  
 $ORCA_PATH/​orca ${INPUTFILE} $ORCA_PATH/​orca ${INPUTFILE}
  
-srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 ​/bin/cp -af ${TEMP}/* ${work}/ >/​dev/​null 2>&1 +srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/* ${work}/ >/​dev/​null 2>&1
-cd ${work}+
  
-if [ "​${TEMP#/​local}"​ != "​${TEMP}"​ ]; then +</​code>​
-srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 rm -rf $TEMP >/​dev/​null 2>&​1 +
-fi</​code>​+
 \\ \\
-This tells the batch system to submit the job to queue mpi and require 20 processors for 24 hours. **Please make sure that your input file in this case (-n 20) contains the line '%pal nprocs 20 end' (without quotes)!** '%pal nprocs 20 end' must equal the number of processes you reserve with the '​-n'​ option.+This tells the batch system to submit the job to partition medium ​and require 20 processors ​on one node for 24 hours. **Please make sure that your input file in this case (-n 20) contains the line '%pal nprocs 20 end' (without quotes)!** '%pal nprocs 20 end' must equal the number of processes you reserve with the '​-n'​ option.
  
 Save the script as myjob.job, for example, and submit with Save the script as myjob.job, for example, and submit with