GROMACS testing and benchmarking

Dnr:

SNIC 2017/3-1

Type:

SNAC Small

Principal Investigator:

Mark Abraham

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2017-01-09

End Date:

2018-02-01

Primary Classification:

10302: Atom- och molekylfysik och optik

Webpage:

http://www.gromacs.org/

Allocation

Abstract

The GROMACS molecular simulation package is one of the most widely used packages for molecular dynamics simulation. It has achieved this position through have extremely optimized code, which runs on CPUs, accelerators, or both together. Its primary development takes place at KTH. The development team has an ongoing need for testing the performance of proposed code improvements, and hardware such as found in Kebnekaise is an important target for current GROMACS users. We wish to publish benchmark data for widespread use in planning simulation studies and procurements.