GAUSSIAN-Teaching
Category
Chemistry
Program On
Teaching
Version
09
Author / Distributor
Description
Gaussian is a set of programs for performing semi-empirical, density functional theory and ab initio molecular orbital calculations.
NOTE: Users are required to sign a license agreement form before being allowed to run this software. Please fill out the GACRC General Support Form
to check if you have permission to use this software.
After you sign the license agreement form and get added to the Gaussian group, please check if there is a directory in /scratch/gtemp with your MyID as its name. If you don't see a directory there for you, please fill out the GACRC General Support Form to request that one such directory be created for you.
Running Program
Also refer to Running Jobs on the teaching cluster.
For more information on Environment Modules on the teaching cluster please see the Lmod page.
Gaussian09 (g09) is installed in /usr/local/apps/eb/gaussian and it was installed without TCP-Linda, so it can only use cores within a single node (and you cannot specify %LindaWorkers larger than one). The number of threads is not specified by default. Please use the %NProcShared keyword to specify the number of threads to use. Note that in this version of Gaussian, the %NProc directive used in earlier versions is obsolete.
For AMD processors:
Gaussian binaries optimized by AMD processors are installed in /usr/local/apps/eb/gaussian/09-AMD-SSE4a. To use this version of Gaussian, please first load the gaussian/09-AMD-SSE4a module and source g09.profile with
module load gaussian/09-AMD-SSE4a . $g09root/g09/bsd/g09.profile
For Intel processors:
Gaussian binaries optimized by Intel processors are installed in /usr/local/apps/eb/gaussian/09-Intel-SSE4_2. To use this version of Gaussian, please first load the gaussian/09-Intel-SSE4_2 module and source g09.profile with
module load gaussian/09-Intel-SSE4_2 . $g09root/g09/bsd/g09.profile
Example of a shell script sub.sh to run g09 on the batch queue (Intel processors):
#!/bin/bash #SBATCH --partition=batch #SBATCH --job-name=testgauss #SBATCH --ntasks=4 #SBATCH --time=20:00:00 #SBATCH --mem=30gb cd $SLURM_SUBMIT_DIR module load gaussian/09-Intel-SSE4_2 . $g09root/g09/bsd/g09.profile g09 params.com params.log
where params.com is a sample input parameter file that needs to be replaced by the name of the file you want to use. Other parameters of the job, such as the maximum wall clock time, maximum memory, the number of cores per node, and the job name need to be modified appropriately as well. In this example, the standard output of the g09 command will be saved into a file called params.log.
Please set the --ntasks= variable to be the same number as the number of threads specified in your parameter file (params.com) with the variable %NProcShared, e.g. %NProcShared=4. Please also request as much memory for the job as you set the %Mem keyword in your parameter file.
Submit the job to the queue with
sbatch sub.sh
Gaussian scratch files:
By default g09 jobs generate temporary files called Gau-* in the user's home directory, /home/username. The job automatically deletes these files when it completes successfully. However, if the job crashes (or if you delete a running g09 job), these files are left in your home directory. Please remove leftover temporary files manually so they do not accumulate in your home directory.
Documentation
Installation
Built without TCP-Linda, therefore it can only run within one node.
The version for Intel processors is installed in /usr/local/apps/eb/gaussian/09-Intel-SSE4_2
The version for AMD processors is installed in /usr/local/apps/eb/gaussian/09-AMD-SSE4a
System
64-bit Linux