VASP on WestGrid Systems

Introduction

VASP (Vienna ab-initio simulation package, also VAMP) is a commercial package for "performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set".  The VASP web site is http://www.vasp.at/.

VASP 4.6 has been installed on the WestGrid Bugaboo, Glacier and Orcinus clusters for the convenience of those researchers who hold a license for the software and do not need to build a custom version.  VASP 5.2 is available on Bugaboo, Grex, Lattice and Orcinus. Access is restricted to approved users only.  Also note that Lattice accounts require a special request. See the Lattice QuickStart Guide for more information.

Requesting Access

Before WestGrid administrators are allowed to permit access to the software for a given researcher, we are required to confirm with our VASP licensing contact that the researcher has been registered with them as a member of a research group with a valid VASP license. 

If you are a member of a research group that has purchased a VASP license and would like to use the version built by WestGrid, please contact your VASP licensing contact to request permission to run on WestGrid.  After you have obtained their approval, write to us at support@westgrid.ca to request access on WestGrid.  Please include the name of the license holder who is sponsoring you and the name of your department and university.  Also, please indicate that it is okay that we forward your email address to our VASP licensing contact as this information is used to identify you as a legitimate registered user of the software.

Note that VASP 5 licensees may use older versions of VASP, such as VASP 4.6, but, VASP 4.6 license holders may not use more recent versions without upgrading their license.

Site-Specific Notes

Bugaboo

VASP 4.6 and VASP 5.2 have been installed on Bugaboo.  Both versions are made available in /usr/local/mpi2/bin, which is on the default command path.  However, to avoid name conflicts, the VASP 5.2 versions of the parallel vasp and serial vasp-gamma executables have been renamed vasp5 and vasp5-gamma, respectively. The 4.6 versions are available as vasp and vasp-gamma.

Grex

VASP 5.3.2 has been installed on Grex, with parallelization over k-points.  To use this kind of parallelism, the number of cores requested for the job should match the number of k-points. The software was built with the Intel Fortran compiler and uses the Intel Math Kernel Libraries (MKL), including ScaLAPACK.

To initialize your environment for VASP, use

module load vasp/5.3.2

The pseudopotentials are located in sub-directories of  /global/software/vasp5.3.2/pp .

A sample batch job script is available in /global/software/vasp5.3.2/test/vasp.job.

Documentation has been installed under /global/software/vasp5.3.2/doc .

The older VASP 5.2 executables, vasp and vasp-gamma, are still available on Grex, using

module load vasp/5.2

Lattice/Parallel

Parallel VASP 5.2 executables are available in /global/software/vasp/vasp52/bin, with a link from vasp to the latest installed version, 5.2.12.  Several variations on VASP 5.2.11 are also there. The current default version was compiled with the Intel 11.1 compiler using MKL libraries for the linear algebra and the internal VASP FFTs, but, that may change without notice.  Other versions using the Goto BLAS libraries for the linear algebra or FFTW for the Fourier transforms, failed a test example.  If you want to be sure about which version you are using, use the specific name, for example, /global/software/vasp/vasp52/bin/vasp_5.2.12_intel11.1_mkl_fft3dfurth in your job script, rather than the generic name, /global/software/vasp/vasp52/bin/vasp.

VASP 5.3.3 has been installed in /global/software/vasp/vasp533/bin. It was built with the Intel 12.0 compiler and the MKL library with ScaLAPACK and FFTW3 interface (to the MKL FFT routines).

Orcinus

VASP 4.6 (release Feb 2009) and VASP 5.2 have been installed on Orcinus (parallel vasp and a serial vasp-gamma executables). The 4.6 versions are available as:

 /global/software/VASP/vasp.4.6/vasp

and 

 /global/software/VASP/vasp.4.6/vasp-gamma

The  5.2 versions are in the VASP5 directory:

 /global/software/VASP5/vasp.5.2/vasp

and 

 /global/software/VASP5/vasp.5.2/vasp-gamma

2010-02-23: Please note that initial testing of VASP 5.2 showed that the program failed for large tests, probably due to a stack size problem.  Several workarounds are available (essentially amounting to setting "ulimit -s unlimited" in the environment on the nodes on which VASP is run), but, it is not yet clear whether this will be addressed at a system level, by recompiling VASP, or by modifying user job submission procedures.   Write to us at support@westgrid.ca for the latest information.

An example batch job submission script for a parallel run can be found on Orcinus at

 /global/software/VASP/Job_templates/job_template-parallel.bash

For a serial run, one can just use the full path to the executable. 

 


Updated 2013-01-30.