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

2 Minutes, 8 Seconds

Average Run Time

7 Minutes, 13 Seconds

Test Dependencies

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

Accolades

200k+ Downloads

Supported Platforms


Public Result Uploads *Reported Test Completions **Reported Installs **Test Profile Page Views ***OpenBenchmarking.orgEventsLAMMPS Molecular Dynamics Simulator Popularity Statisticspts/lammps2012.062012.102013.022013.062013.102014.022014.062014.102015.022015.062015.102016.022016.062016.102017.022017.062017.102018.022018.062018.102019.022019.062019.102020.022020.062020.102021.022021.062021.102022.022022.062022.102023.022023.062023.102024.022024.062024.104K8K12K16K20K
* 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 updated weekly as of 23 November 2024.
Rhodopsin Protein50.4%20k Atoms49.6%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

HPC - High Performance Computing

CPU Massive

Molecular Dynamics

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 1,108 public results since 20 July 2022 with the latest data as of 14 November 2024.

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
12
74.1 +/- 1.4
99th
18
68.8 +/- 4.0
99th
5
67.7 +/- 1.6
97th
5
58.2 +/- 2.2
97th
14
56.1 +/- 0.7
94th
8
51.9 +/- 2.1
93rd
8
50.8 +/- 1.1
92nd
16
49.7 +/- 4.9
91st
8
46.7 +/- 1.5
85th
4
32.5 +/- 2.1
81st
4
28.2 +/- 0.1
81st
5
26.9 +/- 1.1
78th
4
22.9 +/- 0.4
76th
8
21.2 +/- 1.3
Mid-Tier
75th
< 20.9
75th
5
20.8 +/- 0.5
75th
10
20.4 +/- 0.3
70th
3
18.0 +/- 0.2
67th
24
17.0 +/- 0.9
65th
11
16.2 +/- 0.1
64th
8
15.8 +/- 0.7
64th
3
15.4 +/- 0.6
63rd
4
15.3 +/- 0.1
61st
17
13.3 +/- 0.4
59th
24
12.7 +/- 0.2
58th
3
12.6 +/- 0.1
54th
7
11.9 +/- 0.1
53rd
3
11.8 +/- 0.1
53rd
6
11.7 +/- 0.3
52nd
16
11.6 +/- 0.3
51st
10
10.7 +/- 0.5
Median
50th
10.6
49th
10
10.4 +/- 0.5
47th
16
9.9 +/- 0.1
46th
11
9.7 +/- 0.1
44th
14
9.5 +/- 0.3
41st
10
8.7 +/- 0.2
40th
6
8.5 +/- 0.3
38th
7
8.3 +/- 0.1
37th
7
8.2 +/- 0.1
37th
4
8.0 +/- 0.2
35th
14
7.5 +/- 0.1
32nd
3
7.2 +/- 0.5
31st
7
7.0 +/- 0.1
30th
13
6.9 +/- 0.1
29th
10
6.8 +/- 0.8
27th
13
6.7 +/- 0.1
26th
4
6.5 +/- 0.1
Low-Tier
25th
< 6.5
25th
6
6.4 +/- 0.2
25th
4
6.3 +/- 0.1
24th
9
6.2 +/- 0.4
24th
3
6.2 +/- 0.1
24th
11
6.1 +/- 0.7
23rd
6
6.0 +/- 0.2
22nd
7
5.7 +/- 0.1
19th
3
5.5 +/- 0.3
19th
20
5.4 +/- 0.1
13th
3
4.5 +/- 0.1
12th
4
4.4 +/- 0.1
12th
5
4.2 +/- 0.1
11th
3
4.2 +/- 0.1
11th
6
4.0 +/- 0.3
9th
4
3.5 +/- 0.4
8th
6
3.4 +/- 0.3
8th
13
3.3 +/- 0.2
7th
3
3.1 +/- 0.1
6th
3
3.0 +/- 0.2
6th
3
2.9 +/- 0.2
6th
4
2.9 +/- 0.1
OpenBenchmarking.orgDistribution Of Public Results - Model: Rhodopsin Protein1107 Results Range From 0 To 79 ns/day7142128354249566370778470140210280350

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: 1.04 / Max: 3

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 1%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsModel: Rhodopsin ProteinDeviation3691215Min: 0 / Avg: 1.03 / Max: 8

Does It Scale Well With Increasing Cores?

Yes, based on the automated analysis of the collected public benchmark data, this test / test settings does generally scale well with increasing CPU core counts. Data based on publicly available results for this test / test settings, separated by vendor, result divided by the reference CPU clock speed, grouped by matching physical CPU core count, and normalized against the smallest core count tested from each vendor for each CPU having a sufficient number of test samples and statistically significant data.

IntelAMDOpenBenchmarking.orgRelative Core Scaling To BaseLAMMPS Molecular Dynamics Simulator CPU Core ScalingModel: Rhodopsin Protein4681012141624326412819248121620

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)
Loongson LoongArch 64-bit
loongarch64
Loongson-3A6000
ARMv8 64-bit
arm64
Apple M1
ARMv8 64-bit
aarch64
ARMv8 Cortex-A53 4-Core, ARMv8 Cortex-A72 4-Core, ARMv8 Cortex-A76 4-Core, ARMv8 Neoverse-N1, ARMv8 Neoverse-N1 128-Core, ARMv8 Neoverse-V1, ARMv8 Neoverse-V1 32-Core, ARMv8 Neoverse-V2, ARMv8 Neoverse-V2 144-Core, ARMv8 Neoverse-V2 72-Core, Ampere ARMv8 Neoverse-N1 128-Core, AmpereOne 128-Core, AmpereOne 160-Core, AmpereOne 192-Core, AmpereOne 32-Core, AmpereOne 64-Core, AmpereOne 72-Core, AmpereOne 96-Core, Apple M1, Apple M2, Rockchip ARMv8 Cortex-A76 4-Core

Recent Test Results

OpenBenchmarking.org Results Compare

3 Systems - 126 Benchmark Results

ARMv8 Cortex-A53 - Radxa ROCK 2A - 4096MB

Debian 11 - 5.10.160-38-rk356x - X Server 1.20.11

2 Systems - 49 Benchmark Results

AMD Ryzen 9 9900X 12-Core - Shenzhen Meigao Electronic Equipment MS-A1 A5WSR v1.1 - AMD Device 14d8

Ubuntu 22.04 - 6.8.0-45-generic - 1.3.255

33 Systems - 367 Benchmark Results

4 Systems - 856 Benchmark Results

1 System - 461 Benchmark Results

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Ubuntu 24.04 - 6.11.0-061100-generic - GNOME Shell 46.0

10 Systems - 145 Benchmark Results

Intel Xeon 6980P - Intel AvenueCity v0.01 - Intel Ice Lake IEH

Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0

1 System - 49 Benchmark Results

AMD Ryzen 9 9900X 12-Core - Shenzhen Meigao Electronic Equipment MS-A1 A5WSR v1.1 - AMD Device 14d8

Ubuntu 22.04 - 6.8.0-45-generic - 1.3.255

1 System - 2 Benchmark Results

2 x INTEL XEON GOLD 6526Y - Supermicro SYS-751A-I X13DAI-T v1.01 - Intel Device 1bce

Ubuntu 22.04 - 6.8.0-45-generic - GNOME Shell 42.9

1 System - 41 Benchmark Results

Intel Xeon 6980P - Intel BIRCHSTREAM - Intel Ice Lake IEH

Ubuntu 24.04 - 6.8.0-22-generic - GCC 13.2.0

1 System - 336 Benchmark Results

AmpereOne - Supermicro ARS-211M-NR R13SPD v1.02 - Ampere Computing LLC Device e208

Ubuntu 24.04 - 6.8.0-39-generic-64k - GCC 13.2.0

2 Systems - 413 Benchmark Results

Intel Core i7-1185G7 - Dell XPS 13 9310 0DXP1F - Intel Tiger Lake-LP

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

1 System - 1002 Benchmark Results

1 System - 999 Benchmark Results

1 System - 57 Benchmark Results

AMD Ryzen 9 7950X3D 16-Core - ASUS TUF GAMING X670E-PLUS WIFI - AMD Device 14d8

Ubuntu 22.04 - 6.5.0-44-generic - GNOME Shell 42.9

Most Popular Test Results

OpenBenchmarking.org Results Compare

16 Systems - 333 Benchmark Results

AMD Ryzen 5 7600X 6-Core - ASUS ROG CROSSHAIR X670E HERO - AMD Device 14d8

Ubuntu 22.04 - 6.0.0-060000rc1daily20220820-generic - GNOME Shell 42.2

13 Systems - 333 Benchmark Results

AMD Ryzen 7 5800X3D 8-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 22.04 - 6.0.0-060000rc1daily20220820-generic - GNOME Shell 42.2

5 Systems - 396 Benchmark Results

AMD Ryzen 9 7950X 16-Core - ASUS ROG CROSSHAIR X670E HERO - AMD Device 14d8

Ubuntu 23.04 - 6.2.0-060200rc8daily20230213-generic - GNOME Shell 43.2

3 Systems - 413 Benchmark Results

Intel Core Ultra 7 155H - MTL Swift SFG14-72T Coral_MTH - Intel Device 7e7f

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

3 Systems - 311 Benchmark Results

Intel Core i5-12600K - ASUS PRIME Z690-P WIFI D4 - Intel Device 7aa7

Ubuntu 22.04 - 5.19.0-051900rc6daily20220716-generic - GNOME Shell 42.1

6 Systems - 87 Benchmark Results

2 x Intel Xeon Silver 4208 - Dell Precision 7920 Rack 0DY2X0 - Intel Sky Lake-E DMI3 Registers

Debian 11 - 5.10.0-28-amd64 - X Server

2 Systems - 286 Benchmark Results

Rockchip ARMv8 Cortex-A76 - Orange Pi 5 - 8GB

Ubuntu 22.04 - 5.10.110-rockchip-rk3588 - Xfce 4.16

4 Systems - 134 Benchmark Results

AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 22.04 - 5.15.0-40-generic - GNOME Shell 42.2

2 Systems - 218 Benchmark Results

Intel Core i7-1280P - MSI MS-14C6 - Intel Alder Lake PCH

Arch Linux - 5.18.16-arch1-1 - KDE Plasma 5.25.4

3 Systems - 273 Benchmark Results

AMD Ryzen 7 7840U - PHX Ray_PEU - AMD Device 14e8

Ubuntu 23.04 - 6.2.0-24-generic - KDE Plasma 5.27.4

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Ubuntu 22.04 - 5.15.0-40-generic - GNOME Shell 42.2

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Arch Linux ARM - 5.19.0-rc7-asahi-2-1-ARCH - KDE Plasma 5.25.4

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ARMv8 Cortex-A72 - BCM2835 Raspberry Pi 400 Rev 1.0 - Broadcom BCM2711

Debian 11 - 5.15.84-v8+ - LXDE

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AMD Ryzen 9 7900X 12-Core - ASRockRack B650D4U-2L2T/BCM - AMD Device 14d8

Ubuntu 22.04 - 6.6.0-060600rc1daily20230913-generic - GNOME Shell 42.9

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