gaussian¶
Note
SCARF is migrating to the SLURM batch system, instructions on this page which refer to LSF commands, parameters or configuration do not apply to SLURM. Please see our SLURM page for more information.
RHEL7 Modules:
Description for gaussian:
This description of Gaussian 09 comes from the Gaussian.com web site.
“Gaussian 09 is the latest version of the Gaussian® series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Starting from the fundamental laws of quantum mechanics, Gaussian 09 predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian 09’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., short-lived intermediates and transition structures).”
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Using gaussian:
Gaussian is run on the command line using an LSF job submission script eg:
#!/bin/bash
#BSUB -n 8
#BSUB -o %J.o
#BSUB -e %J.e
#BSUB -W 60
#BSUB -x
#BSUB -J MyJobName
# G09
module load Gaussian/g09_D01
input=gaussian.in
output=gaussian.out
(time rung09_D01 < $input > $output) >&time.out
Submit using:
[me@scarf]$ bsub < jcl
Where jcl is the name of the job submission script file from above. Please note that you must use “%NProcLinda” in the gaussian input deck and that it must be set to the same number of processors as in the “#BSUB -n” card.
To monitor your jobs progress use the normal SLURM batch commands eg:
[me@scarf]$ squeue -u scarfxxx
Gaussian scratch files are directed to the network shared directory /work/scratch/LSF_$LSF_JOBID unless the job is allocated to the processors of one slave host, in which case the scratch files are located locally at /tmp/LSF_$LSF_JOBID if there is >20Gbytes free on /tmp disc on that node.
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Documentation for gaussian:
The online Gaussian manual can be found on the Gaussian web site here : http://gaussian.com/gaussian16
There are available example test input files found at /apps/Gaussian/example.