Commit d2486fac authored by Josef Hrabal's avatar Josef Hrabal

Fix path to ORCA

parent 07e61b56
Pipeline #8022 passed with stages
in 1 minute and 55 seconds
......@@ -37,9 +37,10 @@ Next, create a PBS submission file (interactive job can be used too).
#PBS -N ORCA_SERIAL
#PBS -l select=1
#PBS -q qexp
#PBS -A OPEN-0-0
ml ORCA/4.0.1.2
${EBROOTORCA}orca orca_serial.inp
orca orca_serial.inp
```
Submit the job to the queue and wait before it ends. Then you can find an output log in your working directory.
......@@ -109,9 +110,10 @@ You also need to edit the previously used PBS submission file. You have to speci
#PBS -N ORCA_PARALLEL
#PBS -l select=4:ncpus=16:mpiprocs=16
#PBS -q qexp
#PBS -A OPEN-0-0
ml ORCA/4.0.1.2
${EBROOTORCA}/orca orca_parallel.inp > output.out
orca orca_parallel.inp > output.out
```
!!! note
......
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