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en:services:application_services:high_performance_computing:orca [2019/04/08 14:05]
tehlers [Using ORCA]
en:services:application_services:high_performance_computing:orca [2019/05/14 13:12] (current)
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} ​
 +wait
  
-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