VASP

VASP is a plane wave ab-initio code for quantum mechanical dynamics. It is highly scalable and shows very good parallel performance for a variety of chemical and materials science calculations. VASP is available to NERSC Users who already have an existing VASP license.

• Setup
• VASP on Franklin
• Running on Franklin
• Running on Bassi
• Running on Jacquard
• Performance and Scaling
• Documentation and Help

Setup

The modules package controls access to software. In order to access VASP at NERSC you must first verify your VASP license via email. When your request has been processed you will be able to access the vasp executables.

For instructions on how to obtain access to VASP at NERSC login to a NERSC machine and issue the command

% module what-is vasp

To use the default version of VASP, include the line:

% module load vasp

in your .profile.ext or .login.ext files, or type this command whenever you want to access VASP for a single session.

The version of VASP made available by this module uses MPI for parallelism. The plane wave transformations are done using the FFTW library.

VASP on Franklin

Currently we have VASP 4.6.28 (an optimized version by Paul Kent, module name vasp/4.6.28.pkent) and 4.6.31 (module name vasp/4.6.31) installed on franklin. The default version on franklin is 4.6.28.pkent, which should be significantly faster for large concurrency jobs. If you type

% module show  vasp

% module show  vasp/4.6.28.pkent

% ls -l /u0/z/zz217/USG/vasp/4.6.28.pkent/bin
total 49944
lrwxrwxrwx  1 zz217 usg       18 Oct  5 15:16 vasp -> vasp.franklin.prod
-rwxrwx---+ 1 zz217 usg 17216884 Sep 13 00:40 vasp.franklin.prod
-rwxrwx---+ 1 zz217 usg 16680736 Sep 13 00:36 vasp.franklin_gamma.prod
-rwxrwx---+ 1 zz217 usg 17237579 Sep 13 00:43 vasp.franklin_so.prod

% module show  vasp/4.6.31

% ls -l /u0/z/zz217/USG/vasp/4.6.31/bin
total 63456
-rwxr-x---+ 1 zz217 usg 16050634 Oct 17 10:21 vasp
-rwxr-x---+ 1 zz217 usg 16076194 Oct 17 10:34 vasp_ncl
-rwxrwx---+ 1 zz217 usg 16431860 Oct 17 12:18 vasp_ncl_neb
-rwxrwx---+ 1 zz217 usg 16410453 Oct 17 12:11 vasp_neb
drwxrws---+ 4 zz217 usg     4096 Aug  4 14:51 vtstscripts

Running on Franklin

There are two ways of running VASP on franklin, submitting a batch job, or running interactively in an interactive batch session.
1) Sample batch script to run VASP on franklin:

#PBS -N test_vasp 
#PBS -q debug
#PBS -l mppwidth=32
#PBS -l walltime=00:30:00
#PBS -j oe
#PBS -V 

cd $PBS_O_WORKDIR
module load vasp

aprun -n 32 vasp 

% qsub  test_vasp.pbs 

% qsub  -I -V -q interactive -l mppwidth=32 

%  cd $PBS_O_WORKDIR 
%  module load vasp 
%  aprun -n 32 vasp 

Running on Bassi

After the module is loaded you can run vasp using

% vasp  -nodes #n -task_per_node #t 

There is a version of vasp built for non-collinear calculations. After the vasp module is loaded run the following command.

% vasp_ncl  -nodes #n -task_per_node #t 

#@ job_name        = vaspBatch
#@ output          = vasp.out
#@ error           = vasp.err
#@ job_type        = parallel
#@ environment     = COPY_ALL
#@ notification    = complete
#@ network.MPI     = sn_all,not_shared,us
#@ node_usage      = not_shared
#@ class           = regular
#
#
#@ node            = 1
#@ tasks_per_node  = 4
#@ wall_clock_limit= 01:00:00
#
#@ bulkxfer        = yes
#
#@ queue

module load vasp

vasp

Running on Jacquard

% module load acml
% module load vasp
% mpirun -np 4 $pathToVasp/vasp

#PBS -S /usr/bin/tcsh
#PBS -l nodes=2:ppn=2,walltime=0:03:00
#PBS -N vasptest
#PBS -o job.out
#PBS -e job.err
#PBS -q debug
#PBS -V

module load acml
module load vasp
cd $PBS_O_WORKDIR
mpiexec -n 4 vasp

Performance and Scaling

Documentation and Help

• VASP Online Manual