Difference between revisions of "Program execution"
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(Created page with "o start using any of the scripts of the program, you have to load tsscds/2018 module: <code>module load tsscds/2018</code> To run the low-level calculations use: <code>nohu...") |
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Revision as of 13:27, 13 April 2019
o 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