Minnesota Supercomputing Institute
g16.c01
g16.c01, g09.c01.MNGFM6.10, g09.e01, g16.b01, g16.c01.nbo7, g16.c01.nbo7, g09.a02.nbo5, g09.c01.MNGFM6.10, g16.a03, g09.d01
Thursday, April 2, 2020
g16.c01, g09.e01, g16.c01.nbo7, g09.a02.nbo5, g09.c01.MNGFM6.10, g16.a03, g09.d01
g09.d01
g09.c01, g09.d01, g16.a03, g09.d01
Wednesday, February 6, 2019
Gaussian performs semiempirical and ab initio molecular orbital (MO), density functional, and molecular mechanics calculations.
To use this program at MSI, please send a request to help@msi.umn.edu and ask to be added to the Gaussian group. To use Gaussian, you need to be a researcher at the Twin Cities campus.
MSI is in the process of deprecating some older, unused versions of Gaussian. Below is a list of modules that are slated for removal, and for each, a corresponding supported module. If you are using one of the deprecated modules, please transition to the listed supported module.
To view all available Gaussian versions use the command:
module avail gaussian
To load and start Gaussian 09 on Mesabi use the commands:
module load gaussian/g09.e01 qg09 [options] input_file
For a list of options use the command:
qg09 -h
To load and start Gaussian 16 on Mesabi use the commands:
module load gaussian qg16 [options] input_file
qg16 -h
If you encounter the error: "qg09: Command not found.", or something similar, you are probably not part of the Gaussian Group. Please contact help@msi.umn.edu with a request to be added.
When submitting your job script ensure that the amount of memory you request in your Gaussian script, "%mem", is less than the amount of memory you request in your PBS script, "#PBS -l mem=".
For additional information see: http://www.gaussian.com
#!/bin/bash #SBATCH --job-name="rfm_RunGaussianTest_job" #SBATCH --ntasks=4 #SBATCH --ntasks-per-node=4 #SBATCH --output=rfm_RunGaussianTest_job.out #SBATCH --error=rfm_RunGaussianTest_job.err #SBATCH --time=0:10:0 #SBATCH -p small,large,ram256g,ram1t module load gaussian/g16.c01 wget https://public.s3.msi.umn.edu/reframe/sw/gaussian/oh.com g16 < oh.com