VASP
VASP is a package for performing ab initio quantum-mechanical molecular dynamics (MD)
using pseudopotentials and a plane wave basis set. The approach implemented in VASP
is based on a finite-temperature local-density approximation (with the free energy as variational quantity)
and an exact evaluation of the instantaneous electronic ground state at each MD step
using efficient matrix diagonalization schemes and an efficient Pulay mixing.
Available versions of VASP in ULHPC¶
To check available versions of VASP at ULHPC type module spider vasp.
The following list shows the available versions of VASP in ULHPC.
phys/VASP/5.4.4-intel-2017a
phys/VASP/5.4.4-intel-2018a
phys/VASP/5.4.4-intel-2019a
Interactive mode¶
To open VASP in the interactive mode, please follow the following steps:
# From your local computer
$ ssh -X iris-cluster
# Reserve the node for interactive computation
$ salloc -p interactive --time=00:30:00 --ntasks 1 -c 4 --x11 # OR si --x11 [...]
# Load the module vasp and needed environment
$ module purge
$ module load swenv/default-env/devel # Eventually (only relevant on 2019a software environment)
$ module load phys/VASP/5.4.4-intel-2019a
$ export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK
$ vasp_[std/gam/ncl]
Batch mode¶
#!/bin/bash -l
#SBATCH -J VASP
#SBATCH -N 2
#SBATCH -A <project name>
#SBATCH -M --cluster iris
#SBATCH --ntasks-per-node=28
#SBATCH --time=00:30:00
#SBATCH -p batch
# Load the module vasp and needed environment
module purge
module load swenv/default-env/devel # Eventually (only relevant on 2019a software environment)
module load phys/VASP/5.4.4-intel-2019a
srun -n ${SLURM_NTASKS} vasp_[std/gam/ncl]
Additional information¶
To know more information about VASP tutorial and documentation, please refer to VASP manual.
Tip
If you find some issues with the instructions above, please report it to us using support ticket.