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VASP

VASP stands for Vienna Ab-initio Simulation Package.

 

Category of SoftwareComputational Chemistry
 What is VASP?VASP stands for Vienna Ab-initio Simulation Package, and is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

VASP is distributed though Prof. Juergen Hafner. See the VASP web site for more details.

How to useVasp is licensed and permission from the license holder must be obtained before access is granted.

Sample Submission Script

Note. The performance of VASP is very sensitive to its input parameters. Please seek advise if you are not sure.  As the MCC is not an efficient MPI architecture, it is not recommended to run VASP across more than one compute node.

Script file called 'submit.sh'
#!/bin/sh
#$ -S /bin/sh

### use the current working directory
#$ -cwd

### how much time to request, format: hh:mm:ss
#$ -l h_rt=300:00:00

### how much RAM for this job
#$ -l h_vmem=16G

### replace this line as appropriate, please see below
### number of CPU cores to use
#$ -pe short 8

### change this to name your job descriptively ( no spaces please )
#$ -N vasp_test 

### decide where output will go... -j y (means join error to output file)
#$ -o vasp.out  -j y

. /etc/profile
#which vasp version do you use?
#module load vasp/5.3.2
module load vasp/5.2.12

$MPI_ROOT/bin/mpirun --x LD_LIBRARY_PATH  $VASP_ROOT/vasp

exit 0

### SOME NOTES on -pe settings
### for jobs of up to 48 CPUs, use:
###$ -pe smp 48

Submit to MCC
qsub submit.sh

 

 

 

 

 

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