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VASP is distributed though Prof. Juergen Hafner. See the VASP web site for more details.

Usage

Once your account has been enabled to use VASP (see the license conditions in the Access Prerequisite section) you need to decide on the version of the software you want to use. Use 

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Note

Older version of vasp are no longer supported. This is for historic information only:

  • vasp-nf1 is built without NGZhalf flag for spin-orbit coupling calculations.
  • vasp-tbdyn is built with -DTBDYN flag for "tbdyn" MD package.
  • vasp-tst is built with Vasp TST tools (http://theory.cm.utexas.edu/vtsttools/)
  • vasp-tst-xy is as above, but the cell relaxation is restricted to xy plane only.

  • vasp-tst-gamma build with Vasp TST tools and with -DNGZhalf -DwNGZhalf.


    Starting from 17.11.2015 the following patches are included in the vasp v5.4.1:

    • patch.5.4.1.06112015
    • patch.5.4.1.08072015
    • patch.5.4.1.27082015

    Starting from 11.04.2016 vasp v5.4.1 was rebuild using vasp.5.4.1.05Feb16 with patch.5.4.1.14032016. Vasp tst tools v169 were added creating 3 new executables: vasp_std-tst, vasp_ncl-tst and vasp_gam-tst.


Using the GPU queue

Info

please turn on LREAL=Auto. Large system do not work as it tries to allocate FFT grid in the GPU memory)

  • vasp_ncl-gpu
  • vasp_std-gpu

  • Please read here for more details on running VSAP, in particular the section on nvidia-cuda-mps-control

    Code Block
    languagebash
    mkdir $PBS_JOBFS/nvidia-mps
export CUDA_MPS_PIPE_DIRECTORY=$PBS_JOBFS/nvidia-mps
mkdir $PBS_JOBFS/nvidia-log
export CUDA_MPS_LOG_DIRECTORY=$PBS_JOBFS/nvidia-log
nvidia-cuda-mps-control -d
          
module load vasp/5.4.4
mpirun vasp_std-gpu > vasp.out


License requirements

Users who wish to use VASP5 must have an existing VASP5 license with Prof Juergen Hafner (see above). The holder of the license need to contact Doris Vogtenhuber (doris.vogtenhuber@univie.ac.at) with the list of upto 6 users. Only when we receive a confirmation from Doris these people can be added to the vasp group.

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