LAMMPS Molecular Dynamics Simulator

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

To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark lammps.

Project Site

lammps.sandia.gov

Test Created

10 June 2012

Last Updated

12 January 2021

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

1 Minute, 48 Seconds

Average Run Time

7 Minutes, 13 Seconds

Accolades

100k+ Downloads + Recently Updated Test Profile

Supported Platforms


Public Result UploadsTest Completions*Reported Installs*OpenBenchmarking.orgEventsLAMMPS Molecular Dynamics Simulator Popularity Statisticspts/lammps2012.062012.092012.122013.032013.062013.092013.122014.032014.062014.092014.122015.032015.062015.092015.122016.032016.062016.092016.122017.032017.062017.092017.122018.032018.062018.092018.122019.032019.062019.092019.122020.032020.062020.092020.1216003200480064008000
* Data based on those opting to upload their test results to OpenBenchmarking.org and users enabling the opt-in anonymous statistics reporting while running benchmarks from an Internet-connected platform.
Data current as of Mon, 18 Jan 2021 13:52:57 GMT.
Rhodopsin Protein67.3%20k Atoms32.7%Model Option PopularityOpenBenchmarking.org

Revision History

pts/lammps-1.3.2   [View Source]   Tue, 12 Jan 2021 10:27:58 GMT
LAMMPS works fine on macOS.

pts/lammps-1.3.1   [View Source]   Sun, 10 Jan 2021 20:50:23 GMT
Update download mirror that is iffy.

pts/lammps-1.3.0   [View Source]   Thu, 29 Oct 2020 10:11:23 GMT
Update against LAMMPS 29Oct2020.

pts/lammps-1.2.1   [View Source]   Fri, 18 Sep 2020 21:09:08 GMT
Add back Rhodopsin Protein for those wanting the easier model.

pts/lammps-1.2.0   [View Source]   Fri, 18 Sep 2020 20:40:07 GMT
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]   Fri, 10 Jan 2020 20:05:05 GMT
Update against latest upstream lammps and other improvements to the script.

pts/lammps-1.0.1   [View Source]   Tue, 01 Mar 2016 08:59:37 GMT
Update download links.

pts/lammps-1.0.0   [View Source]   Sun, 10 Jun 2012 21:13:02 GMT
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

HPC - High Performance Computing


Performance Metrics

Analyze Test Configuration:

LAMMPS Molecular Dynamics Simulator 29Oct2020

Model: 20k Atoms

OpenBenchmarking.org metrics for this test profile configuration based on 332 public results since 29 October 2020 with the latest data as of 17 January 2021.

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
# Matching Public Results
ns/day (Average)
89th
8
24.9 +/- 0.2
89th
3
24.9 +/- 0.1
88th
3
24.5 +/- 0.3
Mid-Tier
75th
< 15.9
73rd
7
15.3 +/- 0.6
71st
6
13.8 +/- 0.4
65th
11
12.9 +/- 1.1
64th
4
12.7 +/- 1.3
59th
3
11.4 +/- 0.1
58th
3
11.1 +/- 0.1
56th
11
10.9 +/- 1.6
55th
14
10.9 +/- 0.2
55th
6
10.8 +/- 2.0
54th
3
10.6 +/- 0.1
Median
50th
9.3
45th
6
8.5 +/- 0.1
39th
7
7.4 +/- 0.3
33rd
7
6.1 +/- 0.1
Low-Tier
25th
< 4.9
22nd
7
4.3 +/- 0.1
15th
3
3.8 +/- 0.1
3rd
3
1.9 +/- 0.1
OpenBenchmarking.orgDistribution Of Public Results - Model: 20k Atoms332 Results Range From 1 To 48 ns/day1591317212529333741454920406080100

Based on OpenBenchmarking.org data, the selected test / test configuration (LAMMPS Molecular Dynamics Simulator 29Oct2020 - Model: 20k Atoms) has an average run-time of 1 hour, 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: 20k AtomsRun-Time4080120160200Min: 9 / Avg: 61.18 / Max: 230

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.3%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsModel: 20k AtomsDeviation246810Min: 0 / Avg: 0.26 / Max: 3

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