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Gaussian#

In mathematics, a Gaussian function, often simply referred to as a Gaussian, is a function of the base form and with parametric extension for arbitrary real constants a, b and non-zero c. It is named after the mathematician Carl Friedrich Gauss.

Gaussian at NHPCC#

There are two ways to run Gaussian on Panthera cluster:

  • Interactive mode
  • Using subg16 or subg09 commands

Interactive mode#

First, create an interactive job to connect to one of the compute nodes: 

u111112@login1:~/wrkdir> srun -n 4 --mem=1G -p short -t 10 --pty /bin/bash
srun: job 57293 queued and waiting for resources
srun: job 57293 has been allocated resources
u111112@cn-12-1:~/wrkdir>

Then, you have to load the Gaussian module:

u111112@cn-12-1:~/wrkdir> ml gaussian/g16C1

Tip

In order to see all Gaussian versions installed on Panthera you can type gaussian and press the Tab key twice. For more information on how to use modules, please visit this page.

Finally, you can use your software:

u111112@cn-12-1:~/wrkdir> g16 ...

Using subg16 command#

This is the fast and easiest method most users prefer to load and run Gaussian on the cluster. Simply on login node press subg16 command without any options to see it's help:

u111112@login1:~/wrkdir> subg16
Create and submit job for Gaussian-16

Usage: subg16 <INPUT> [OPTION]

        -n  <n1>          Number of processors.
        -m  <mem>         Memory required for job (GB).
        -p  <part>        Partition name to submit the job. (use 'sinfo')
        -d  <disk>        Disk space required for scratch (GB).
        -v  <ver>         G16 Version. Default: g16C1
        -j  <name>        Slurm Job Name. Default: name of INPUT.
        -t  <time>        run time of the job. Valid format: M, H:M:S, D-H, D-H:M
        -A  <account>     Account name
        -f                convert .chk files to .fchk
        -fo <fopt>        formchk options
        -so <sopt>        Additional slurm options if needed.
        -no               Only write job file.
        -h | --help       Print this message and exit.

 Example:  subg16 test.com -n 16 -m 10 -t 3-0 -d 100