VASP versions 5.4.1 & 5.4.4

Restrictions on use

• Only users from a Research Group that have purchased a license for VASP may use the software.
• The software cannot be accessed unless you are added to the vasp53 unix group.
• All access must be authorised by the license holder.
• All users must be registered against the correct license with the VASP code developers in Vienna. Maximum 6 users per license.
• Visitors and collaborators from other organisations are not permitted to access the software.

Set up procedure

To access the software you must first load the appropriate modulefile.

For jobs of 1 to 24 cores (single node jobs):

module load apps/intel-14.0/vasp/5.4.4

module load apps/intel-14.0/vasp/5.4.1

For jobs of 48 cores or more in multiples of 24 (multi-node jobs):

module load apps/intel-14.0/vasp/5.4.4-ib

module load apps/intel-14.0/vasp/5.4.1-ib

Running the application

Please do not run VASP on the login node. Jobs should be submitted to the compute nodes via batch.

A note about executable names

Unlike VASP 5.3.5 versions 5.4.4 & 5.4.1 have three components accessed by different executable names:

std – multi k-point verison of vasp – executable names:

vasp_std_serial
vasp_std_par

gam – gamma point only version – executable names:

vasp_gam_serial
vasp_gam_par

ncl – non-co-linear magnetism version – executable names:

vasp_ncl_serial
vasp_ncl_par

You will need to consult the VASP manual and decide which one is most appropriate to your work and if necessary change the executable name used in the examples below in your job script.

Serial (1 core) batch job submission

1. Make sure you have the modulefile for single node jobs loaded.
2. Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).
3. Create a batch submission script, for example:

   #!/bin/bash
   #$ -S /bin/bash
   #$ -cwd             # Job will run from the current directory
   #$ -V               # Job will inherit current environment settings
   
   vasp_std_serial
   

4. Submit the jobscript using:

   qsub scriptname

   where scriptname is the name of your jobscript.

Parallel batch job submission – 2 to 24 cores – single compute node

1. Make sure you have the modulefile for single node jobs loaded.
2. Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).
3. Create a batch submission script, for example:

   #!/bin/bash
   #$ -S /bin/bash
   #$ -cwd             # Job will run from the current directory
   #$ -V               # Job will inherit current environment settings
   #$ -pe smp.pe 4
   
   mpirun -n $NSLOTS vasp_std_par
   

   where $NSLOTS automatically picks up the number of cores requested on the -peline

4. Submit the jobscript using:

   qsub scriptname

   where scriptname is the name of your jobscript.

Parallel batch job submission – 48 or more cores in multiple of 24 – multiple compute nodes

1. Make sure you have the modulefile for multi-node jobs loaded.
2. Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).
3. Create a batch submission script, for example:

   #!/bin/bash
   #$ -S /bin/bash
   #$ -cwd             # Job will run from the current directory
   #$ -V               # Job will inherit current environment settings
   #$ -pe orte-24-ib.pe 48
   
   mpirun -n $NSLOTS vasp_std_par
   

   where $NSLOTS automatically picks up the number of cores requested on the -peline

4. Submit the jobscript using:

   qsub scriptname

   where scriptname is the name of your jobscript.