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

•         Input: clover_bm
•         Input: clover_bm64_short
•         Input: clover_bm16

• CP2K Molecular Dynamics

•         Input: Fayalite-FIST
•         Input: H20-64
•         Input: H20-256

• 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

•         Input: ATPase with 327,506 Atoms
•         Input: STMV with 1,066,628 Atoms

• NWChem

•         Input: C240 Buckyball

• OpenFOAM

•         Input: motorBike
•         Input: drivaerFastback, Small Mesh Size
•         Input: drivaerFastback, Medium Mesh Size
•         Input: drivaerFastback, Large Mesh Size

• 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

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.