VASP

The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.

VASP at NHPCC

There are two ways to run VASP on Panthera cluster:

• Interactive mode
• Using subvasp command

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 VASP module:

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

Tip

In order to see all VASP versions installed on Panthera you can type VASP 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> your_software_command ...

Using subvasp command

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

u111112@login1:~/wrkdir> subvasp
Create and submit job for VASP

Usage: subvasp [OPTION]

        -n  <np>          Number of processors.
        -m  <mem>         Memory required for job (GB).
        -p  <part>        Partition name to submit the job. (use 'sinfo')
        -v  <ver>         Software version. Available: 5.4.4 
        -x  <exe>         Name of exe file. (gam, ncl or std) Default: std
        -j  <jobname>     Default: VASP
        -l  <disk>        Disk space required for scratch (GB). Run on local hard disk.
        -t  <time>        run time of the job. Valid format: M, H:M:S, D-H, D-H:M
        -so <sopt>        Additional slurm options if needed.
        -no               Only write job file.
        -h | --help       Print this message and exit.

 Example:  subvasp -n 16 -m 10 -t 4-0 -p amd128