VASP is distributed though Prof. Juergen Hafner. See the VASP web site for more details.
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
Older version of vasp are no longer supported. This is for historic information only:
Using the GPU queue
please turn on LREAL=Auto. Large system do not work as it tries to allocate FFT grid in the GPU memory)
Please read here for more details on running VSAP, in particular the section on
Code Block language bash
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
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 (firstname.lastname@example.org) with the list of upto 6 users. Only when we receive a confirmation from Doris these people can be added to the vasp group.