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 reply and confirm to Michael Sternberg <[email protected]> that we hold the license numbers

VASP-4   …
VASP-5   …

with the following people in my research group:

…
…


With best regards,
…

Versions

Review the available versions:

• VASP-4
• VASP-5

Choose and 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

Each module points to an installation directory using an environment variable corresponding to the module name. Do not hardcode the directory anywhere, as that location is determined by the module and may change in subsequent versions. There should not be a reason to do so, since $PATH will be managed appropriately.

• Each module provides two binaries:

  vasp

  complex

  vasp-gamma

  gamma-only (compiled with NGZhalf and wNGZhalf)

• Since the binaries' names are the same for all modules, the modules are mutually exclusive, or at least only the last one loaded is active.
• You do not need to specify a path for vasp for the mpirun statement in the PBS job script.
• Potentials are available in /opt/soft/vasp-pot.
• A sample PBS job file is at $VASP_HOME/vasp.job (or the respective $..._HOME variable.)

In addition to VASP, there is an additional module with Graeme Henkelman's script suite, which you can use with any of the above-mentioned vasp flavors:

module load vasp-vtstscripts

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

See also

• Benchmarks – Generation 1 vs 2
• Advanced node selection