HPC/Applications/vasp

Requesting Access

Both VASP-4 and VASP-5 major versions are available on Carbon, and require a license. VASP-5 is a separate license, which includes access to VASP-4 and potpaw_PBE potentials.

You are welcome to use the Carbon binaries, but I (stern) need written or emailed confirmation of your license status. Please kindly ask the vaspmaster to confirm to me that you hold or are covered by a license. You may wish to use the following template.

To: [email protected]
CC: [email protected]
Subject: License confirmation

We are users of the Center for Nanoscale Materials at Argonne National Laboratory.
We would like to use the VASP installation at this site.

Please confirm to "Michael Sternberg" <[email protected]> that the following people
in my research group:

...
...

are licensees of VASP-4.x and/or VASP-5.x
Regards, ...

Versions

Review the available versions:

• VASP-4
• VASP-5

Then add one of the following lines to your ~/.bashrc file:

module load vasp                # sets $VASP_HOME
module load vasp-vtst           # sets $VASP_VTST_HOME
module load vasp5               # sets $VASP5_HOME

Node resources for VASP

Consider the follwing to specify PBS node resources (in job files and on the qsub command line).

Single-node jobs

• When on gen1 nodes use ppn=4 and disallow sharing

#PBS -l nodes=1:ppn=4:gen1 naccesspolicy=SINGLEJOB

• When on gen2, use ppn=7 or 8

#PBS -l nodes=1:ppn=8:gen2

Multi-node jobs

Run on gen2 only, by using the following options for qsub or #PBS:

#PBS -l nodes=__:ppn=__:gen2