Gaussian at PDC
How to use Gaussian
Gaussian
Gaussian is commerical electronic struture modelling program. The software has a license fee but KTH has a site license so KTH users can freely use Gaussian at PDC.
Available Gaussian Versions
Several different versions of Gaussian have been installed at PDC to see which versions are available the command
module avail gaussian
should be used.
Running Gaussian on Ferlin
At PDC we do not have a license for Linda paralellisation of Gaussian, so only single node jobs can be run. Intra-node parallelism is done using OpenMP and by default is over all 8 cores on a Ferlin node. The number of cores that are used by Gaussian can be changed using the %NProcShared Link 0 command.
To submit a gaussian job on Ferlin you can use the following commands.
module add gaussian/g09.A02 easy
esubmit -n 1 -t <minutes> $g09root/pdc/g09.easy inputfile
