diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md index 12458b794b479e6cf5f4b25088e12f82c97f2f81..ca8cedd6d9f9b3641ba05520a498d62c396ec833 100644 --- a/docs.it4i/software/chemistry/orca.md +++ b/docs.it4i/software/chemistry/orca.md @@ -180,9 +180,9 @@ You can see, that the program was running with 64 parallel MPI-processes. In ver * SOC * Numerical Gradients and Frequencies -## Running ORCA Version 5.0.0 in Parallel +## Running ORCA 5.0.0 and Higher in Parallel -On Barbora cluster, version 5.0.0 is available. However, to run it in parallel you need to specify execution nodes via `inputfilename.nodes` file. Additionally, all calculations **must** be run on SCRATCH. +On Barbora cluster, version 5.0.1 is available. However, to run it in parallel you need to specify execution nodes via `inputfilename.nodes` file. Additionally, all calculations **must** be run on SCRATCH. Example submission script would look like this: @@ -196,7 +196,7 @@ Example submission script would look like this: #PBS -l walltime=00:05:00 ml purge -ml ORCA/5.0.0-OpenMPI-4.1.1 +ml ORCA/5.0.1-OpenMPI-4.1.1 echo $PBS_O_WORKDIR cd $PBS_O_WORKDIR @@ -235,7 +235,7 @@ EOF cp -r $PBS_O_WORKDIR/* . # run calculations -/apps/all/ORCA/5.0.0-OpenMPI-4.1.1/orca ${PBS_JOBNAME}.inp > $PBS_O_WORKDIR/${PBS_JOBNAME}.out +/apps/all/ORCA/5.0.1-OpenMPI-4.1.1/orca ${PBS_JOBNAME}.inp > $PBS_O_WORKDIR/${PBS_JOBNAME}.out # copy output files to home, delete the rest cp * $PBS_O_WORKDIR/ && cd $PBS_O_WORKDIR