Molecular Dynamics Molecular Dynamics

A collection of molecular dynamics and hydrodynamics benchmarks.

See how your system performs with this suite using the Phoronix Test Suite. It's as easy as running the phoronix-test-suite benchmark molecular-dynamics command..

Tests In This Suite

  • CloverLeaf

  • CP2K Molecular Dynamics

  •         Input: Fayalite-FIST
  • Dolfyn

  • GROMACS

  •         Implementation: MPI CPU - Input: water_GMX50_bare
  •         Implementation: NVIDIA CUDA GPU - Input: water_GMX50_bare
  • LAMMPS Molecular Dynamics Simulator

  •         Model: Rhodopsin Protein
  •         Model: 20k Atoms
  • LULESH

  • miniFE

  •         Problem Size: Small
  •         Problem Size: Medium
  •         Problem Size: Large
  • NAMD

  • NWChem

  • OpenFOAM

  •         Input: Motorbike 30M
  •         Input: Motorbike 60M
  • Pennant

  •         Test: leblancbig
  •         Test: sedovbig
  • Xcompact3d Incompact3d

  •         Input: input.i3d 129 Cells Per Direction
  •         Input: input.i3d 193 Cells Per Direction
  •         Input: X3D-benchmarking input.i3d

Revision History Revision History

pts/molecular-dynamics-1.1.1     Tue, 09 Feb 2021 10:43:19 GMT
Set BATCH mode.

pts/molecular-dynamics-1.1.0     Thu, 14 Jan 2021 14:01:44 GMT
Add openfoam to suite.

pts/molecular-dynamics-1.0.3     Sat, 19 Sep 2020 14:13:23 GMT
Add incompact3d to suite.

pts/molecular-dynamics-1.0.2     Thu, 28 May 2020 15:52:17 GMT
Add additional tests.

pts/molecular-dynamics-1.0.1     Wed, 15 Apr 2020 13:48:09 GMT
Add NWChem to suite.

pts/molecular-dynamics-1.0.0     Wed, 08 Apr 2020 15:00:23 GMT
A collection of molecular dynamics benchmarks.