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 a vasp/VERSION module. Simply replace "VERSION" with the
actual version you wish to load.
VASP binaries with GPU support have been compiled and are available by loading
a vasp-gpu/VERSION module. Simply replace "VERSION" with the actual version
you wish to load.
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¶
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
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 ${NSLOTS} vasp_std
GPU job¶
MPI ranks sharing the GPU
Ensure the number of MPI-ranks (-np X) is less than or equal to the number
of GPUs being requested. VASP will present a INIT_ACC warning otherwise.
The below example demonstrates how to call mpirun when requesting 1 GPU.
Here is an example job running on 1 GPU:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 8
#$ -l gpu=1
#$ -l h_rt=240:0:0
# Load a GPU compatible version of VASP. Replace VERSION with
# the actual version of VASP you intend to run
module load vasp-gpu/VERSION
# Ensure the number of MPI ranks is less than or equal to the
# number of GPUs being requested. See the above notice for
# more information
mpirun -np 1 vasp_std