Program execution
Note: You are viewing an old revision of this page. View the 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
: the name of your molecule
ntasks: the number of tasks
niter: the number of iterations
runningtasks: 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