VASP

Overview

VASP (Vienna Ab-Initio Simulation Package) is a program for electronics structure calculations and quantum-mechanical molecular dynamics.  It is parallelized with message passing (MPI).

Local support is not available.  The package is supported by its developers through their documentation site.  

VASP on Rivanna

VASP is licensed software and licenses are issued to individual research groups.  Each group must build and maintain its own copy of the code.

Building VASP

VASP is typically built with the Intel compiler and relies on Intel's Math Kernel Libraries (MKL).  VASP users should read our documentation for this compiler before beginning.  VASP version 5.4.1 and up provides a sample makefile.include.linux_intel that can be modified for local requirements and for different distributions of MPI.

We recommend that users copy makefile.include.linux_intel from the arch subdirectory to makefile.include in the top-level VASP directory, i.e.

cp arch/makefile.include.linux_intel ./makefile.include

This makefile.include is preconfigured to use the Intel compiler, IntelMPI, and the Intel MKL libraries. We recommend a few local modifications:

  1. VASP is written primarily in Fortran and on Rivanna the compiler option -heap-arrays should be added to the makefile.include.   This can be added to the FFLAGS variable FFLAGS = -heap-arrays -assume byterecl -w
  2. It is advisable to change the SCALAPACK library name to -lmkl_scalapack_lp64.so

To use OpenMPI, the user must also change the Fortran compiler to FC=mpif90 and the BLACS library to -lmkl_blacs_openmpi_lp64 while leaving SCALAPACK = -lmkl_scalapack_lp64.a

The VASP suite consists of three executables: vasp_std, vasp_gam, and vasp_ncl.  The default makefile.include will attempt to build all three consecutively.   Users may find it works best to compile these individually, by editing the line

VERSIONS=

to contain only one of std, gam, or ncl, and then running the build process for each one.

Sample SLURM script

To run VASP, the user prepares a group of input files with predetermined names.  The path to the vasp binary must be provided to the SLURM process manager srun; in the example below we assume it is in a directory bin at the same level as the directory from which the job is submitted.  All input and potential files must be located in the same directory as the SLURM job script in this example.

#!/bin/bash
#SBATCH --account my_acct
#SBATCH --nodes=8
#SBATCH --ntasks-per-node=16
#SBATCH --time=3-00:00:00
#SBATCH --output=thermo.out
#SBATCH --partition=parallel

module load intel intelmpi

srun ../bin/vasp_std