Licensing and Access
VASP is licensed software. You need a separate licence for VASP 4 and VASP 5. All users wishing to access the VASP package should have a valid VASP licence (see the VASP Web Page). Once you have a valid licence contact the HECToR Helpdesk to request access on HECToR.
- Compiling VASP 5.3.2 on HECToR Phase 3 (Cray XE6, Interlagos)
- Compiling VASP 5.2.12 on HECToR Phase 3 (Cray XE6, Interlagos)
- Compiling VASP 4.6 on HECToR Phase 3 (Cray XE6, Interlagos)
To run VASP you need to add the correct module to your environment.
The default version of VASP 4 on HECToR is currently 4.6 so
module add vasp
will give you access to VASP 4.6.
The executables are called:
The default version of VASP 5 on HECToR is currently 5.2.12 so
module add vasp5
will give you access to VASP 5.2.12.
The executables are called:
- vasp5 - Multiple k-point version
- vasp5.gamma - GAMMA-point only version
- vasp5.noncollinear - Non-collinear version
- vasp5.tbdyn - Multiple k-point version with Andersen thermostat
VASP 5 with VTST>/h4>
A version of VASP 5.2.12 which includes the VTST modifications:
is also available on HECToR. You can access the executables for this version by loading the 'vasp5/5.2.12_vtst' module in your job submission script.
Note: only the multiple k-point and GAMMA-point only versions of VASP are available with the VTST modifications.
VASP 5 k-point parallelized (for many k-points)
Version 5.2.2 of VASP has been parallelized over k-points increasing the scalability of the code.
module add vasp5/5.2.2_kpoint
will give you access to vasp5 parallelized over k-points.
The executable is called:
To use this version of vasp5 you set in your INCAR file the number of the k-groups you want to divide the total k-points, using the tag KPAR, i.e.
KPAR = 2
Please note that
- the number of k-groups (KPAR value) should be a factor of the total MPI tasks, i.e, for 8 MPI tasks cores, possible values for KPAR are 2, 4, 8.
- the optimal NPAR value is calculated based on the number of MPI tasks in one k-group and not on the total number of MPI tasks.
Limitations : 1) No vasprun.xml is produced by this version of VASP 5; 2) No non-collinear version of this code available.
Example Job Submission Script
The VASP job should be run from the directory in which the input files are stored. An example VASP 5 job submission script is shown below.
#!/bin/bash --login #PBS -N vasp_job #PBS -l mppwidth=1024 #PBS -l mppnppn=32 #PBS -l walltime=01:00:00 # Replace this with your budget code #PBS -A z01 module add vasp5 # Move to directory that script was submitted from export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR) cd $PBS_O_WORKDIR # Set the number of threads to 1 # This prevents any system libraries from automatically # using threading. export OMP_NUM_THREADS=1 aprun -n 1024 -N 32 vasp5
Guidelines on choosing number of cores and value of NPAR
EPCC staff have produced a report summarising their experience of running VASP 5.2 on HECToR