VASP version 5.3.5

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 single node jobs of 1 to 24 cores:

module load apps/intel-14.0/vasp/5.3.5

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

module load apps/intel-14.0/vasp/5.3.5-ib

Running the application

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

Serial batch job submission

1. Make sure you have the modulefile 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-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 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-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  # Minimum is 48 cores, must be a multiple of 24
   
   mpirun -n $NSLOTS vasp-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.

Vasp Transition State Tools (VTST)

VTST has been made available. To access load the 5.3.5 modulefile as usual, but use these executable names:

vasp-serial-vtst
vasp-par-vtst

Please note that these tools are untested.

Further info

• VASP websiteand documentation.
• The documentation is also available on the CSF via the command:

  evince $VASP_HOME/doc/vasp.pdf
  

• The Pseudopotentials are in the install, see: ls -l $VASP_HOME/pseudopotentials

Updates

Re-compiled with – VTST December 2015.