Gaussian/Batch

From ScientificComputing
Jump to: navigation, search

You can submit a Gaussian computation for the input file test000.com in batch mode with the following command.

bsub [LSF options] -R "rusage[scratch=500]" g09 test000

The results of the simulation will be stored in a file called test000.log. LSF options are documented on the wiki page about using the batch system. Please note that you need to request scratch space in any case. The batch system automatically sets

GAUSS_SCRDIR=$TMPDIR

which forces Gaussian to write temporary file during the calculation into the local scratch of the compute node. Using a local scratch directory offers some significant advantages, as for instance there is no risk to fill up your home directory and you get a very high I/O performance.