Difference between revisions of "Program execution"
Jump to navigation
Jump to search
(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...") |
|||
| Line 1: | Line 1: | ||
| − | + | 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> | ||
Revision as of 13:27, 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
