Diff: Program execution

Differences between current version and previous revision of Program execution.

Other diffs: Previous Major Revision, Previous Author

Newer page:	version 6	Last edited on 15 March 2018 20:45	by Emilio Martinez Nuñez
Older page:	version 5	Last edited on 15 March 2018 20:45	by Emilio Martinez Nuñez	Revert

@@ -6,14 +6,14 @@

<code>nohup llcalcs.sh molecule.dat ntasks niter runningtasks >llcalcs.log 2>&1 &</code>

where:\\

-<code>molecule</code>: the name of your molecule\\

-ntasks: the number of tasks\\

-niter: the number of iterations\\

-runningtasks: the number of simultaneous tasks

+<code>molecule</code> is the name of your molecule\\

+<code> ntasks</code> is the number of tasks\\

+<code> niter</code> is the number of iterations\\

+<code> runningtasks</code> is the number of simultaneous tasks

To run the high-level calculations use:

<code>nohup hlcalcs.sh molecule.dat runningtasks >hlcalcs.log 2>&1 &</code>

For more details, follow the instructions given in the [tutorial | http://forge.cesga.es/frs/?group_id=77&release_id=21]\\

current version

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