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.org

Source Repository

github.com

Test Created

10 June 2012

Last Updated

20 July 2022

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

1 Minute, 50 Seconds

Average Run Time

7 Minutes, 13 Seconds

Test Dependencies

Fortran + OpenMPI + FFTW + CMake + C/C++ Compiler Toolchain

Accolades

100k+ Downloads

Supported Platforms


Public Result Uploads *Reported Test Completions **Reported Installs **Test Profile Page Views ***OpenBenchmarking.orgEventsLAMMPS Molecular Dynamics Simulator Popularity Statisticspts/lammps2012.062012.102013.022013.062013.102014.022014.062014.102015.022015.062015.102016.022016.062016.102017.022017.062017.102018.022018.062018.102019.022019.062019.102020.022020.062020.102021.022021.062021.102022.022022.062K4K6K8K10K
* Uploading of benchmark result data to OpenBenchmarking.org is always optional (opt-in) via the Phoronix Test Suite for users wishing to share their results publicly.
** 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.
*** Test profile page view reporting began March 2021.
Data current as of 6 August 2022.
Rhodopsin Protein55.6%20k Atoms44.4%Model Option PopularityOpenBenchmarking.org

Revision History

pts/lammps-1.4.0   [View Source]   Wed, 20 Jul 2022 08:45:02 GMT
Update against LAMMPS 23Jun2022 upstream.

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

HPC - High Performance Computing

Scientific Computing

MPI Benchmarks


Performance Metrics

Analyze Test Configuration:

LAMMPS Molecular Dynamics Simulator 23Jun2022

Model: Rhodopsin Protein

OpenBenchmarking.org metrics for this test profile configuration based on 203 public results since 20 July 2022 with the latest data as of 11 August 2022.

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
# Compatible Public Results
ns/day (Average)
100th
4
32.5 +/- 2.1
99th
4
26.7 +/- 1.2
80th
12
12.8 +/- 0.3
77th
3
12.6 +/- 0.1
Mid-Tier
75th
< 12.6
70th
7
11.9 +/- 0.1
68th
3
11.5 +/- 0.4
60th
4
8.0 +/- 0.2
52nd
7
7.0 +/- 0.1
Median
50th
7.0
48th
12
6.9 +/- 0.1
41st
4
6.3 +/- 0.1
40th
7
6.1 +/- 0.6
36th
3
5.5 +/- 0.3
36th
12
5.4 +/- 0.1
29th
3
4.5 +/- 0.1
Low-Tier
25th
< 4.3
24th
3
4.2 +/- 0.1
18th
10
4.0
14th
3
3.6 +/- 0.2
14th
3
3.6 +/- 0.5
13th
4
3.5 +/- 0.1
10th
3
3.1 +/- 0.1
9th
3
3.0 +/- 0.2
6th
3
2.9 +/- 0.2
OpenBenchmarking.orgDistribution Of Public Results - Model: Rhodopsin Protein196 Results Range From 0 To 36 ns/day3691215182124273033361326395265

Based on OpenBenchmarking.org data, the selected test / test configuration (LAMMPS Molecular Dynamics Simulator 23Jun2022 - 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 / Max: 1

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: Rhodopsin ProteinDeviation246810Min: 0 / Avg: 0.32 / Max: 3

Notable Instruction Set Usage

Notable instruction set extensions supported by this test, based on an automatic analysis by the Phoronix Test Suite / OpenBenchmarking.org analytics engine.

Instruction Set
Support
Instructions Detected
SSE2 (SSE2)
Used by default on supported hardware.
 
COMISD UCOMISD ADDSD MULSD MOVUPD ADDPD MAXSD MOVLPD MOVDQU MOVD CVTPS2PD CVTSS2SD PSHUFD MOVDQA DIVSD MOVAPD SUBSD CVTSI2SD SQRTSD XORPD PUNPCKLQDQ CVTSD2SS MOVMSKPD ANDPD UNPCKLPD CVTTSD2SI PMULUDQ PADDQ PSRLDQ MINSD ANDNPD CMPNLESD ORPD SHUFPD MULPD MOVHPD SUBPD DIVPD UNPCKHPD CVTDQ2PD CMPLESD CMPLTSD CVTPD2PS CVTDQ2PS CMPNLTSD CVTTPD2DQ PUNPCKHQDQ CMPLTPD CMPNEQPD MINPD CMPNLEPD PSUBQ PSLLDQ CMPEQPD
Requires passing a supported compiler/build flag (verified with targets: sandybridge, skylake, tigerlake, cascadelake, sapphirerapids, alderlake, znver2, znver3).
Found on Intel processors since Sandy Bridge (2011).
Found on AMD processors since Bulldozer (2011).

 
VZEROUPPER VINSERTF128 VEXTRACTF128 VBROADCASTSD VPERM2F128 VBROADCASTSS VPERMILPD
Requires passing a supported compiler/build flag (verified with targets: skylake, tigerlake, cascadelake, sapphirerapids, alderlake, znver2, znver3).
Found on Intel processors since Haswell (2013).
Found on AMD processors since Excavator (2016).

 
VPGATHERQQ VPGATHERQD VPBROADCASTD VPBROADCASTQ VPERMQ VINSERTI128 VEXTRACTI128 VPMASKMOVD VPGATHERDD VPGATHERDQ VPERM2I128 VPBLENDD VGATHERQPD VPERMPD VPBROADCASTB VPERMD
FMA (FMA)
Requires passing a supported compiler/build flag (verified with targets: skylake, tigerlake, cascadelake, sapphirerapids, alderlake, znver2, znver3).
Found on Intel processors since Haswell (2013).
Found on AMD processors since Bulldozer (2011).

 
VFMADD213SD VFMADD231SD VFMADD132SD VFNMADD132SD VFMSUB231SD VFMSUB132SD VFNMADD231SD VFMADD213PD VFMADD132PD VFMADD231PD VFMSUB213SD VFNMADD132PD VFNMADD213SD VFMSUB231PD VFNMADD231PD VFMSUB132PD VFNMSUB132SD VFNMADD213PD VFNMSUB231SD VFNMSUB213SD VFNMSUB132PD VFNMSUB231PD VFMSUB213PD VFNMSUB213PD
Advanced Vector Extensions 512 (AVX512)
Requires passing a supported compiler/build flag (verified with targets: cascadelake, sapphirerapids).
 
(ZMM REGISTER USE)
The test / benchmark does honor compiler flag changes.
Last automated analysis: 26 July 2022

This test profile binary relies on the shared libraries libmpi.so.40, libjpeg.so.8, libpng16.so.16, libfftw3.so.3, libm.so.6, libc.so.6, libopen-rte.so.40, libopen-pal.so.40, libhwloc.so.15, libz.so.1, libgomp.so.1, libudev.so.1.

Tested CPU Architectures

This benchmark has been successfully tested on the below mentioned architectures. The CPU architectures listed is where successful OpenBenchmarking.org result uploads occurred, namely for helping to determine if a given test is compatible with various alternative CPU architectures.

CPU Architecture
Kernel Identifier
Verified On
Intel / AMD x86 64-bit
x86_64
(Many Processors)
ARMv8 64-bit
aarch64
ARMv8 Cortex-A72 4-Core, ARMv8 Neoverse-N1, Apple M1, Apple M2

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