Attention

GPU users: GPU nodes run EL9, while this documentation still reflects the EL7 software stack.

Run module avail on an EL9 login node, or within an interactive session on the relevant GPU type, to see the software available.

The documentation will be updated once all nodes have migrated to EL9.

VASP

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

Note

This is an autogenerated page, more detail including examples may be available for this package. Please see the first section of Software on Stanage

After connecting to Stanage (see Establishing a SSH connection), start an interactive session with the following command:

srun --pty bash -i

A version of VASP can then be made available with one of the following:

module load VASP/6.4.2-intel-2022b
module load VASP/5.4.4-intel-2022b
module load VASP/5.4.4-intel-2022b-vaspsol-vtst
module load VASP/5.4.4-intel-2022b-vtst
module load VASP/5.4.4-intel-2020b

Notes

VASP was installed using Easybuild, build details can be found in $EBROOTVASP/easybuild with a given module loaded.