VASP

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Description

VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. These techniques avoid all problems occurring in the original Car-Parrinello method.

Availability

Program is actually available in version 4.6 and 5.2. MetaCentrum does not own a licence for all users. According to VASP licence agreement we can make VASP available to every research group or institution, which proves the licence ownership. Please send us a scanned copy and we make the necessary steps to make the application available to you in the corresponding version. Available modules

vasp-5.4.1-intel-new
vasp-5.4.1-intel
vasp-5.4.1-intel12
vasp53-mpi-pokus
vasp53-mpi
vasp52
vasp52-mpi
vasp46
vasp46-mpi
vasp-utils

Vasp utils

Module vasp-utils is file of helping scripts, which can be used for calculations using VASP. Its use is "paid" by citation.

Licence

Access to VASP on our systems is based on an agreement with the software vendor. The procedure is as follows: Ask your project manager to contact the software vendor (email Doris Vogtenhuber <doris.vogtenhuber@univie.ac.at> to tell her that you should be granted access and ask her to inform us). Vasp-utils is without registration, but its use should be cited.

Use

Load module ("module add X"), where X could be: vasp46, vasp46-parallel, vasp52, vasp52-parallel to run paralell program:

#environment initialisation 
lamboot
cd ...
mpirun C vasp
... #also more runs ("C" means run in all allocated processors)

# environment cleaning
lamhalt

Documentation

On-line documentation is available.

Program administrator

meta@cesnet.cz

Homepage

URL: http://cms.mpi.univie.ac.at/vasp/