Using LSF with Gaussian

Platform LSF accepts jobs running the Gaussian electronic structure modeling program.

Configuring LSF for Gaussian

To configure LSF for Gaussian:

  • LSF HPC features must be enabled.

  • Gaussian 98, available from Gaussian, Inc., must be installed.

During installation, lsfinstall adds the Boolean resource gaussian to the Resource section of lsf.shared.

If only some of your hosts can accept Gaussian jobs, configure the Host section of lsf.cluster.cluster_name to identify those hosts.

Edit LSF_ENVDIR/conf/lsf.cluster.cluster_name file and add the gaussian resource to the hosts that can run Gaussian jobs:

Begin Host
HOSTNAME    model   type  server  r1m   mem   swp  RESOURCES
hostA       !       !       1     3.5   ()    ()   ()
hostB       !       !       1     3.5   ()    ()   (gaussian)
hostC       !       !       1     3.5   ()    ()   ()
End Host

Submitting Gaussian jobs

Use bsub to submit the job, including parameters required for Gaussian.