VASP

Licensing

Vasp is licensed software and is not currently provided on Isambard. If you hold a license you can build Vasp using the instructions below. For further details about the license and to purchase one please visit the Vasp website.

Access

Vasp is not currently available on Isambard.

Versions

The use and build instructions are for Vasp 5.4.4.

Running

To run Vasp on Isambard you will need to provide your source code. Instructions for compiling on Isambard are provided below.

Example Job Submission Scripts

Arm

#!/bin/bash --login
#PBS -N vasp_job

# Select 1 nodes (maximum of 64 cores)
#PBS -l select=1:ncpus=64

# Select wall time 10 hours
#PBS -l walltime=10:0:0

# Use the arm nodes
#PBS -q arm

# Load modules for currently recommended VASP build - see build instructions for more info
module swap PrgEnv-cray PrgEnv-gnu

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
export OMP_NUM_THREADS=1
cd $PBS_O_WORKDIR

# XC requires use of aprun to launch job on compute notes
aprun -n 64  vasp_std 2>&1 > vasp_job.log

x86

#!/bin/bash --login
#PBS -N vasp_job

# Select 1 nodes (maximum of 36 cores)
#PBS -l select=1:ncpus=36
#PBS -l walltime=10:0:0

# Use the Intel Xeon (Broadwell) nodes
#PBS -q pascalq

module purge

module load  craype-network-infiniband
module load  pbspro/13.1.0.160576
module load  intel/mkl/64/2017/1.132
module load  craype-broadwell
module load  intel-parallel-studio-xe/compilers/64/2017u2/17.0.2
module load  intel-parallel-studio-xe/mpi/64/2017u2/2.174

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
export OMP_NUM_THREADS=1
cd $PBS_O_WORKDIR

mpirun -np 36 vasp_std 2>&1

Compilation

Arm

Instructions for building Vasp on Arm:

Download makefile.include.arm and copy it to makefile.include in the root of the source folder

# Load modules for currently recommended VASP build - see build instructions for more info

# Currently we recommend compiling with the gnu programming environment
module swap PrgEnv-cray PrgEnv-gnu

# And build vasp, replace all with std, ncl, gam for individual targets
make all

x86

Instructions for building Vasp on x86:

Download makefile.include.x86 and copy it to makefile.include in the root of the source folder. Alternatively copy makefile.include.linux_intel from the arch folder as these files are identical.

# Load modules for build

module purge
module load shared
module load craype-network-infiniband
module load craype-broadwell
module load pbspro/13.1.0.160576
module load intel-parallel-studio-xe/compilers/64/2017u2/17.0.2
module load intel-parallel-studio-xe/mpi/64/2017u2/2.174
module load intel/mkl/64/2017/1.132

# Now build.
# To make specific versions of vasp substitute <std,gam,ncl> for `all`.

make all