Difference between revisions of "Program execution"
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For more details, follow the instructions given in the [http://forge.cesga.es/frs/?group_id=77&release_id=21 tutorial] | For more details, follow the instructions given in the [http://forge.cesga.es/frs/?group_id=77&release_id=21 tutorial] | ||
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Latest revision as of 13:30, 13 April 2019
To start using any of the scripts of the program, you have to load tsscds/2018 module:
module load tsscds/2018
To run the low-level calculations use:
nohup llcalcs.sh molecule.dat ntasks niter runningtasks >llcalcs.log 2>&1 &
where:
molecule is the name of your molecule
ntasks is the number of tasks
niter is the number of iterations
runningtasks is the number of simultaneous tasks
To run the high-level calculations use:
nohup hlcalcs.sh molecule.dat runningtasks >hlcalcs.log 2>&1 &
For more details, follow the instructions given in the tutorial
