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User information

Information on how to use vasp at PDC

Licenses

The usage of VASP at PDC is restricted due to the software license. At PDC we do not have a site license for VASP, we only have permission to install and test the program for users that have their own license.

If you want to be added to the list of users allowed access to VASP then you should first make sure that you are registered with the VASP people under the license you are quoting. Then contact PDC Support giving the following information:

  1. Given name of people to be added to the VASP access list 
  2. PDC username of people to be added to the VASP access list 
  3. License number of the VASP license those people are included 
  4. The name of the person who signed for your VASP license

After we have received this information we then need to confirm it with the VASP people (normally takes a day or so), and if there are no problems you will then be added to the list of users able to access the VASP binaries. The most common cause of a delay is if you have not been added to the list of people registered under the VASP license, so please make sure that has happened at the same time you submit your details.

 

Running VASP at PDC

 

VASP can be built with various flags for different uses. The following convention is used at PDC.


vasp - built with no special flags
vasp.NGZhalf - built with -DNGZhalf
vasp.gamma.NGZhalf - built with -DwNGZhalf -DNGZhalf

 

Lindgren

Lindgren is a powerful parallel computer and well suited to run VASP on large number of cores. The vasp binaries can be accessed by loading the appropriate vasp modules. To see which vasp versions are available use the command 
module avail vasp
The version of VASP required can then be accessed using for example, or any of the other 
module add vasp/4.6
where of course vasp/4.6 can be any of the available VASP modules.

 

Example job script for VASP

#PBS -N myjob
# 23 hour wall-clock time will be given to this job
#PBS -l walltime=23:00:00
# Number of MPI tasks.
#PBS -l mppwidth=960
#PBS -e error_file.e
#PBS -o output_file.o 

# Change to the work directory
cd $PBS_O_WORKDIR 

#enable modules within the batch system
. /opt/modules/default/etc/modules.sh 

#load the VASP module
module add vasp/5.2.11.18jan11 

# Run VASP
aprun -n 960 vasp.NGZhalf

 

Remember that your home directory is not mounted on the compute nodes so all the input files must be on the lustre system.