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.
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
Module vasp-utils is file of helping scripts, which can be used for calculations using VASP. Its use is "paid" by citation.
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 <firstname.lastname@example.org> 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.
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
On-line documentation is available.