LAMMPS Molecular Dynamics Simulator

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

Learn more about this test at the upstream project site: http://lammps.sandia.gov/.

This scientific test profile is maintained by Michael Larabel. This OpenBenchmarking.org test profile was created on 10 June 2012 and last updated on 18 September 2020. To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark lammps.

This test has an average install time of 43 seconds and an average run-time of 7 minutes, 13 seconds.

100k+ Downloads

Installation StatsTest Completion StatsOpenBenchmarking.orgEventsLAMMPS Molecular Dynamics Simulator Popularitypts/lammps2015.102015.122016.022016.042016.062016.082016.102016.122017.022017.042017.062017.082017.102017.122018.022018.042018.062018.082018.102018.122019.022019.042019.062019.082019.102019.122020.022020.042020.062020.0880160240320400

* Data based on those opting to upload their test results to OpenBenchmarking.org and users enabling the opt-in anonymous statistics reporting.

Rhodopsin Protein66.0%20k Atoms34.0%Model Option PopularityOpenBenchmarking.org

Revision History

pts/lammps-1.2.1   [View Source]   18 Sep 2020 21:09 EDT
Add back Rhodopsin Protein for those wanting the easier model.

pts/lammps-1.2.0   [View Source]   18 Sep 2020 20:40 EDT
Update against LAMMPS 24Aug2020 latest release, also add more intense input file for working better on modern systems.

pts/lammps-1.1.0   [View Source]   10 Jan 2020 20:05 EST
Update against latest upstream lammps and other improvements to the script.

pts/lammps-1.0.1   [View Source]   01 Mar 2016 08:59 EST
Update download links.

pts/lammps-1.0.0   [View Source]   10 Jun 2012 21:13 EDT
Initial commit of the MPI LAMMPS program from the Sandia National Laboratories.

Suites Using This Test

C/C++ Compiler Tests

Multi-Core

CPU Massive

Molecular Dynamics

Scientific Computing

MPI Benchmarks

Performance Metrics

Analyze Test Configuration:

LAMMPS Molecular Dynamics Simulator 24Aug2020

Model: Rhodopsin Protein

OpenBenchmarking.org metrics for this test profile configuration based on 284 public samples since 18 September 2020 with the latest data as of 23 October 2020.

Below is an overview of the generalized performance for components where there is sufficient statistically significant data based upon user-uploaded results. It is important to keep in mind particularly in the Linux/open-source space there can be vastly different OS configurations, with this overview intended to offer just general guidance as to the performance expectations.

Component
Percentile Rank
ns/day (Average)
Mid-Tier
75th
< 8.45
Median
50th
4.42
Low-Tier
25th
< 2.69
OpenBenchmarking.orgDistribution Of Public Results - Model: Rhodopsin Protein284 Results Range From 0 To 26 ns/day036912151821242730333620406080100

Based on OpenBenchmarking.org data, the selected test / test configuration (LAMMPS Molecular Dynamics Simulator 24Aug2020 - Model: Rhodopsin Protein) has an average run-time of 2 minutes. By default this test profile is set to run at least 3 times but may increase if the standard deviation exceeds pre-defined defaults or other calculations deem additional runs necessary for greater statistical accuracy of the result.

OpenBenchmarking.orgMinutesTime Required To Complete BenchmarkModel: Rhodopsin ProteinRun-Time246810Min: 1 / Avg: 1.13 / Max: 3

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 2.2%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsModel: Rhodopsin ProteinDeviation48121620Min: 0 / Avg: 2.25 / Max: 14

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