VASP

Loading

The binaries for vasp are available by loading the vasp module for users authenticated to use them. You should use:

module spider vasp

to see which versions are available, as well as how to load the module and the needed prerequisites.

Note that while the case does not matter when you use "ml spider", it is necessary to match the case when loading the modules.

Note also that you need to load both the icc and the ifort compilers, despite what 'module spider' says.

You can read more about loading modules on our module page.

Kebnekaise

VASP has been built in both a normal CPU-only version and a GPU-enabled version.

Depending on which toolchain is loaded one or the other is available.

Use ml spider vasp to see which versions are available, and then look at the specific versions with ml spider VASP/<some-version>, to see which toolchains are available.

To load a CPU-only version make sure that the list of modules to load does not contain CUDA. To load the GPU-enabled version the list must contain CUDA.

Example, loading VASP/5.4.1-05Feb16-p02-hpc2n on Kebnekaise with GPU support

ml icc/2017.1.132-GCC-5.4.0-2.26
ml ifort/2017.1.132-GCC-5.4.0-2.26
ml impi/2017.1.132
ml CUDA/8.0.44
ml VASP/5.4.1-05Feb16-p02-hpc2n

OR

ml intelcuda/2016.11
ml VASP/5.4.1-05Feb16-p02-hpc2n

Setup

Pseudo potentials are installed under $VASP_PP_PATH/potpaw_LDA and $VASP_PP_PATH/potpaw_PBE. The VASP code has been modified to automatically find the site installed vdw_kernel.bindat, ($VASP_VDW_KERNEL).

Naming scheme for VASP binaries:

• vasp_std - compiled with -DNGZhalf, normal (standard) version for bulk system
• vasp_gam - compiled with -DwNGZhalf -DNGZhalf, gamma-point only (big supercells or clusters)
• vasp_ncl - compiled without -D(w)NGZ*, for spin-orbit/non-collinear calculations.
• vasp_gpu - standard VASP compiled for GPU
• vasp_gpu_ncl - compiled without -D(w)NGZ*, for spin-orbit/non-collinear calculations and with GPU support

All versions of VASP have been built with scalapack support.

Versions of VASP with a "-hpc2n" suffix have been built with LONGCHAR turned on.

The x/y/z-restrict patch from NSC is also built in to the "-hpc2n" versions.
The default is set to behave as the code does without the patch.

To lock relaxation in the Z-axis add:

OFFDRELAX=.FALSE.
ZRELAX=.FALSE.

Replace ZRELAX with XRELAX or YRELAX as needed.

If you need a differently compiled VASP binary, please contact support@hpc2n.umu.se.

Memory consumption guidelines

• The default memory is 4500 MB/core on Kebnekaise.
• If you need more memory than that you should either run on the largemem nodes (Kebnekaise) or increase the number of cores per mpi-task in your allocation, see examples below.

If any of this is unclear please send a mail to support@hpc2n.umu.se and we will try to make it more understandable.

Submit file examples

Kebnekaise (2 different examples)

#!/bin/bash
#SBATCH -A SNICXXXX-YY-ZZ
#SBATCH -J my-cpu-only-vasp-job
# Use 56 mpi-tasks 
#SBATCH -n 56

ml purge > /dev/null 2>&1 # Clean the environment
ml icc/2017.1.132-GCC-5.4.0-2.26 
ml ifort/2017.1.132-GCC-5.4.0-2.26
ml impi/2017.1.132
ml VASP/5.4.1-05Feb16-p02-hpc2n

srun vasp_std 

#!/bin/bash
#SBATCH -A SNICXXXX-YY-ZZ
#SBATCH -J my-GPU-vasp-job
#SBATCH -n 28
# Asking for 2 GPUs 
#SBATCH --gres=gpu:k80:2,nvidiamps

ml purge > /dev/null 2>&1 # Clean the environment
ml icc/2017.1.132-GCC-5.4.0-2.26 
ml ifort/2017.1.132-GCC-5.4.0-2.26
ml CUDA/8.0.44 
ml impi/2017.1.132
ml VASP/5.4.1-05Feb16-p02-hpc2n

srun vasp_gpu