VASP

VASP

VASP Benchmark Information

DFT TiO2 benchmark. This benchmark was originally sourced from the UK Materials Modelling Hub. Thanks to them for sharing this benchmark.

The input for the TiO2 benchmark can be found in the input subdirectory in the ARCHER Benchmark repository. The POTCAR file needs to be constructed from your own VASP installation of the basis set files. You will need the Ti and O PAW PBE basis set files concatenated together.

Performance is measured by the timing for LOOP+ from the OUTCAR file.

Results

• Performance analysis script
• Calculation:
  • OpenFabrics
  • UCX

Compiling VASP 6.3.0

These instructions are for compiling VASP 6.3.x on ARCHER2 using the GCC compilers including the use of OpenMP

We assume that you have obtained the VASP source code from the VASP website along with any relevant patches.

In these build instructions we use HPE Cray LibSci and the HPE Cray provided FFTW library to provide the numerical performance libraries. You can use the AMD AOCL versions instead but our experience is that there is little difference in performance between LibSci/FFTW and AOCL on ARCHER2.

Unpack the VASP source code and apply patches

Unpack the source

tar -xvf vasp.6.3.0.tar.gz

Setup correct modules

module restore
module load PrgEnv-gnu
module load cray-fftw
module load cpe/21.09
export LD_LIBRARY_PATH=$CRAY_LD_LIBRARY_PATH:$LD_LIBRARY_PATH

The loaded module list when these instructions were written was:

Currently Loaded Modules:
  1) cpe/21.09            6) libfabric/1.11.0.4.71  11) bolt/0.7
  2) cray-fftw/3.3.8.11   7) craype-network-ofi     12) epcc-setup-env
  3) gcc/11.2.0           8) cray-dsmml/0.2.1       13) load-epcc-module
  4) craype/2.7.10        9) cray-mpich/8.1.9       14) PrgEnv-gnu/8.1.0
  5) craype-x86-rome     10) cray-libsci/21.08.1.2

Create makefile.include

The new build process for VASP (introduced from version 5.4.1) requires the correct options to be set in makefile.include in the root directory of the source distribution.

The makefile.include used for the GCC compilers on ARCHER2 can be downloaded from:

• 6.3.0_makefile.include.ARCHER2_GCC_omp

This build uses:

• HPE Cray LibSci for linear algebra
• FFTW 3 for FFT's

You should copy this file to the root directory of the VASP source distribution and then rename it to "makefile.include":

cp 6.3.0_makefile.include.ARCHER2_GCC_omp makefile.include

Build VASP

You build all the VASP executables with:

make all

This will produce the following executables in the bin directory:

• vasp_std - Multiple k-point version
• vasp_gam - GAMMA-point version
• vasp_ncl - Non-collinear version

All versions include the additional MD algorithms accessed via the MDALGO keyword.