UMass Boston

Gaussian is available on chimera. While Gaussian is able to run in a distributed memory configuration, we ask that users limit individual runs to shared memory nodes only due to the large bandwidth requirements of gaussian. This can be accomplished using the “gaussian” parallel environment when submitting jobs on chimera.

For users who intended to use Gaussian on chimera, you need to contact us first to have your user name added to the gaussian group before you can run your jobs.

A very simple job submission script might look like:

#!/bin/bash
#$-S /bin/bash
#
#01:00:00 is 1 hour runtime
#num_proc=32 requests a 32 core node
#h_vmem=64G memory request for your program
#$-l h_rt=01:00:00,num_proc=32,h_vmem=64G
#$-q scavenger.smp
#$-P SCAVENGER
#$-N yourJobName
#Parallel Environment and number of processes
#'gaussian' pe limits to single node (shared memory)
#$-pe gaussian 32
#$-cwd
#
#
#Diagnostic/Logging Information
echo "using $NSLOTS CPUs"
echo `date`

module load gaussian
. $g09root/g09/bsd/g09.profile

#Job Commands
g09 inputfilename.gjf

#Diagnostic/Logging Information
echo "Finish Run"
echo "end time is'date'"