VASP

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NOTE: VASP is NOT publicly available to users across teton. Instead, there are local installations per project with each project having their own license agreement. If ARCC come across users abusing the licensing agreement we will have to act on it.
vasp.at: The Vienna Ab initio Simulation Package: atomic scale materials modelling from first principles.

README: Licensing

VASP licensing is very restrictive: According to the FAQS

  • To whom are VASP licenses given?
    • VASP licenses are given to well-defined research groups only. They are not department-or institution-wide, also they are not personal licenses. All members of a VASP-group have to work in the same organisatorial unit (Department, Institute) at the same location.
    • VASP-licenses are not transferable from one research institution to another one. Any transfer of a license to another group at the same research institution has to be approved by the University of Vienna explicitely.
  • On how many computers may VASP be installed?
    • There is no restriction concerning the numbers of machines on which VASP can be installed under a particular license. It is the responsibility of the group leader that the copyright of the VASP Software GmbH is fully protected on each of these machines: Any kind of access to vasp must be restricted to those colleagues who are the authorized VASP users of this group.

Using VASP on Teton

In general, as of version: 5.4.4

  • Create either an sbatch file or use salloc
  • Navigate to the VASP installation: bin/
  • Load required modules: module load gcc/7.3.0 openmpi/3.1.0 fftw/3.3.8 netlib-scalapack/2.0.2 netlib-lapack/3.8.0 openblas/0.3.0
  • ./vasp_gam
  • Or: ./vasp_ncl
  • Or: ./vasp_std


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