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en:services:application_services:high_performance_computing:software:orca [2021/04/22 15:22] (current)
mboden created
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 +======= Orca =======
  
 +To run Orca, you should register at [[https://​orcaforum.cec.mpg.de/​]]. For now we are allowed to have Orca installed centrally in the SCC. This may change in the future!
 +
 +=====  Using ORCA  =====
 +
 +Load the following modules:
 +<​code>​
 +module load openmpi
 +module load orca</​code>​
 +\\
 +For a serial job, create a jobscript like:
 +
 +<​code>​
 +#!/bin/bash
 +#SBATCH -p medium
 +#SBATCH -n 1
 +#SBATCH -t 1-00:00:00
 +
 +INPUTFILE=test.inp
 +
 +$ORCA_PATH/​orca ${INPUTFILE}</​code>​
 +\\
 +This tells the batch system to submit the job to queue medium and require 1 processor for 24 hours.
 +
 +For parallel jobs, this needs a little trick, since orca can't run on shared filesystems like NFS, CVFS or FHGFS. We need to use /local as a local filesystem for the run:
 +
 +<​code>​
 +#!/bin/bash
 +#SBATCH -p medium
 +#SBATCH -J ORCA
 +#SBATCH -n 20
 +#SBATCH -N 1
 +#SBATCH -t 1-00:00:00
 +#SBATCH --ntasks-per-node=20
 +#SBATCH --signal=B:​12@600
 +#SBATCH -C local
 +
 +INPUTFILE=test.inp
 +
 +work=$PWD
 +
 +trap 'srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/​* ${work}/; exit 12' 12
 +
 +cp -af ${INPUTFILE} ${work}/​*.gbw ${work}/​*.pot ${TMP_LOCAL}/​
 +
 +cd $TMP_LOCAL
 +
 +$ORCA_PATH/​orca ${INPUTFILE} &
 +wait
 +
 +srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/​* ${work}/ >/​dev/​null 2>&1
 +
 +</​code>​
 +\\
 +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
 +
 +<​code>​
 +sbatch myjob.job</​code>​