VASP¶
VASP (Vienna Ab initio Simulation Package) computes atomic scale materials modelling, electronic structure calculations and quantum-mechanical molecular dynamics.
VASP is available as a module on Apocrita.
Versions¶
The stock version of VASP (with no extra functions or implementations) can
be loaded with the vasp/VERSION module. Simply replace "VERSION" with the
actual version you wish to load.
VASP binaries with VASPsol functions have been compiled and are available by
loading the vasp/VERSION_vaspsol module. Simply replace "VERSION" with the
actual version you wish to load. Binaries with VASPsol support are named the
same as the stock version counterparts.
VASP binaries with VASP-VTST functions have been compiled and are available by
loading the vasp/VERSION_vtst module. Simply replace "VERSION" with the
actual version you wish to load. Binaries with VASP-VTST support are named the
same as the stock version counterparts.
VASP binaries with Wannier90 functions have been compiled and are available by
loading the vasp/VERSION_wannier90 module. Simply replace "VERSION" with the
actual version you wish to load. Binaries with Wannier90 support are named the
same as the stock version counterparts.
Usage¶
To run the default installed version of VASP, simply load the
vasp module:
module load vasp
For full usage documentation, see the "VASP documentation" linked in the references below.
Licensing¶
To use any version of VASP you must contact us and provide evidence that you have a licence to use the software.
Example jobs¶
Serial job¶
AVX-512 instruction set required
VASP requires the AVX-512 instruction set. To guarantee a serial job
will run on nodes which support AVX-512, pass the -l avx512 parameter
in the job script. See the node types page for a table of
supported CPU instruction sets per node.
Here is an example job running on 4 cores and 8GB of memory:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 4
#$ -l h_rt=1:0:0
#$ -l h_vmem=2G
#$ -l avx512
module load vasp
mpirun -np ${NSLOTS} vasp_std
Parallel job¶
Here is an example job running on 96 cores across 2 ddy nodes with MPI:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe parallel 96
#$ -l infiniband=ddy-i
#$ -l h_rt=240:0:0
module load vasp
mpirun -np ${NSLOTS} vasp_std