Gaussian on Octans

To submit Gaussian jobs, OctansCluster users need to have the following in their bash profile:

export g03root=/usr/apps

export GAUSS_SCRDIR=/home/TMP/g03

. $g03root/g03/bsd/g03.profile

A sample submission statement:

bsub -n 8 -R "span[ptile=8]" -e /home/ghastin1/rwang3/a0/EP680Cla1Cla2HisW2AXT2008D.err.%J -o /home/ghastin1/rwang3/a0/EP680Cla1Cla2HisW2AXT2008D.out.%J -q normal "g03 </home/ghastin1/rwang3/a0/EP680Cla1Cla2HisW2AXT2008D.com >/home/ghastin1/rwang3/a0/EP680Cla1Cla2HisW2AXT2008D.log"

It is a one line statement. LSF substitutes Job ID for %J.

-e error file

-o output file

-q queue

-n number of CPUs

-n 8 -R "span[ptile=8]" - limiting the job to one blade to minimize inter-blade MPI traffic

Refer to the LSF page for more details about the scheduler.

-- JaroKlc - 21 Nov 2008