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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o start using any of the scripts of the program, you have to load tsscds/2018 module:
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To start using any of the scripts of the program, you have to load tsscds/2018 module:
  
 
<code>module load tsscds/2018</code>
 
<code>module load tsscds/2018</code>
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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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[[Main Page]]

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


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