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Commit 56e913f2 authored by Lukáš Krupčík's avatar Lukáš Krupčík
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Merge branch 'orca_fix' into 'master' 

Fix path to ORCA

See merge request !257
parents 07e61b56 d2486fac
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5 merge requests!368Update prace.md to document the change from qprace to qprod as the default...,!367Update prace.md to document the change from qprace to qprod as the default...,!366Update prace.md to document the change from qprace to qprod as the default...,!323extended-acls-storage-section,!257Fix path to ORCA
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docs.it4i/software/chemistry/orca.md
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...@@ -37,9 +37,10 @@ Next, create a PBS submission file (interactive job can be used too). ...@@ -37,9 +37,10 @@ Next, create a PBS submission file (interactive job can be used too).
#PBS -N ORCA_SERIAL #PBS -N ORCA_SERIAL
#PBS -l select=1 #PBS -l select=1
#PBS -q qexp #PBS -q qexp
#PBS -A OPEN-0-0
ml ORCA/4.0.1.2 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. 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 ...@@ -109,9 +110,10 @@ You also need to edit the previously used PBS submission file. You have to speci
#PBS -N ORCA_PARALLEL #PBS -N ORCA_PARALLEL
#PBS -l select=4:ncpus=16:mpiprocs=16 #PBS -l select=4:ncpus=16:mpiprocs=16
#PBS -q qexp #PBS -q qexp
#PBS -A OPEN-0-0
ml ORCA/4.0.1.2 ml ORCA/4.0.1.2
${EBROOTORCA}/orca orca_parallel.inp > output.out orca orca_parallel.inp > output.out
``` ```
!!! note !!! note
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