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Commit cd417369 authored by Jakub Kropáček's avatar Jakub Kropáček Committed by Jakub Kropáček
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modified: orca.md

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docs.it4i/software/chemistry/orca.md
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......@@ -229,7 +229,7 @@ EOF
cp -r $PBS_O_WORKDIR/* .
# run calculations
/apps/all/ORCA/5.0.1-OpenMPI-4.1.1/orca ${PBS_JOBNAME}.inp > $PBS_O_WORKDIR/${PBS_JOBNAME}.out
$(which 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
......
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