vasp¶
Note
SCARF is migrating to the SLURM batch system, instructions on this page which refer to LSF commands, parameters or configuration do not apply to SLURM. Please see our SLURM page for more information.
RHEL7 Modules:
Description for vasp:
From VASP website: “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.”
Using vasp:
VASP is run on the command line using an LSF job submission script eg:
#!/bin/bash
#BSUB -n 4
#BSUB -o %J.o
#BSUB -e %J.e
#BSUB -W 60
#BSUB -x
#Load desired
module load vasp/5.3
#
# Submit the job using mpirun
mpirun -lsf vasp
Please make sure that you submit this script from the same directory that you have VASP files in.
Submit using:
[me@scarf]$ bsub < jcl
Where jcl is the name of the job submission script file from above. When changing the number of processors to run on, be sure to change ‘bsub -n’ as well as ‘mpirun.lsf -np’
To monitor your jobs progress use the normal LSF batch commands E.g.:
[me@scarf]$ bjobs
or
[me@scarf]$ bjobs -l
Documentation for vasp: