VASP¶
VASP is a licensed software, in order to use VSC's VASP modules the user's name must be included on a VASP license.
Request access to VASP
Submit a support ticket containing the email registered in the license and other relevant license information.
VASP6¶
In the beginning of 2020 VASP6 was released. Note that VASP5 license holders will need to update their license in order to gain access to the VASP6 installations at VSC. The VASP6 license typically covers for updates of VASP 6.X.X for three years, check your license for the exact details.
Documentation¶
The VASP wiki contains extensive information on VASP usage and many examples and tutorials. The vasp forum is a very helpful resource for troubleshooting and commonly encountered questions. Also check the VASP website for additional information and resources.
How to run:¶
Here is an example of a minimal batch script for running VASP:
#!/bin/bash
#SBATCH -J test_job
#SBATCH -N 1
#SBATCH --qos zen3_0512_devel
#SBATCH --ntasks-per-node=64
#SBATCH --ntasks-per-core=1
export OMP_NUM_THREADS=1
module load vasp6/6.2.0-gcc-12.2.0-ujp5vdz
mpirun -n 64 vasp_std
Warning
The intel versions require:
export I_MPI_PIN_RESPECT_CPUSET=0
POTCAR¶
One can find the potential files, POTCARs, in the following location:
/opt/src/generic/vasp/POTCARs
Modules¶
One can see the different vasp installations at VSC by doing:
module avail vasp5
module load vasp5/5.4.4-gcc-12.2.0-ezow4el