no way to compare when less than two revisions
Differences
This shows you the differences between two versions of the page.
— | en:services:application_services:high_performance_computing:software:orca [2021/04/22 15:22] (current) – created mboden | ||
---|---|---|---|
Line 1: | Line 1: | ||
+ | ======= Orca ======= | ||
+ | To run Orca, you should register at [[https:// | ||
+ | |||
+ | ===== Using ORCA ===== | ||
+ | |||
+ | Load the following modules: | ||
+ | < | ||
+ | module load openmpi | ||
+ | module load orca</ | ||
+ | \\ | ||
+ | For a serial job, create a jobscript like: | ||
+ | |||
+ | < | ||
+ | #!/bin/bash | ||
+ | #SBATCH -p medium | ||
+ | #SBATCH -n 1 | ||
+ | #SBATCH -t 1-00:00:00 | ||
+ | |||
+ | INPUTFILE=test.inp | ||
+ | |||
+ | $ORCA_PATH/ | ||
+ | \\ | ||
+ | This tells the batch system to submit the job to queue medium and require 1 processor for 24 hours. | ||
+ | |||
+ | For parallel jobs, this needs a little trick, since orca can't run on shared filesystems like NFS, CVFS or FHGFS. We need to use /local as a local filesystem for the run: | ||
+ | |||
+ | < | ||
+ | #!/bin/bash | ||
+ | #SBATCH -p medium | ||
+ | #SBATCH -J ORCA | ||
+ | #SBATCH -n 20 | ||
+ | #SBATCH -N 1 | ||
+ | #SBATCH -t 1-00:00:00 | ||
+ | #SBATCH --ntasks-per-node=20 | ||
+ | #SBATCH --signal=B: | ||
+ | #SBATCH -C local | ||
+ | |||
+ | INPUTFILE=test.inp | ||
+ | |||
+ | work=$PWD | ||
+ | |||
+ | trap 'srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/ | ||
+ | |||
+ | cp -af ${INPUTFILE} ${work}/ | ||
+ | |||
+ | cd $TMP_LOCAL | ||
+ | |||
+ | $ORCA_PATH/ | ||
+ | wait | ||
+ | |||
+ | srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/ | ||
+ | |||
+ | </ | ||
+ | \\ | ||
+ | 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 ' | ||
+ | |||
+ | Save the script as myjob.job, for example, and submit with | ||
+ | |||
+ | < | ||
+ | sbatch myjob.job</ |