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

* 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.

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)

2 x AMD EPYC 7742 64-Core

100th

32.5 ^{+/- 2.1}

2 x AMD EPYC 75F3 32-Core

99th

26.7 ^{+/- 1.2}

2 x Intel Xeon Platinum 8380

97th

23.6 ^{+/- 3.3}

AMD Ryzen Threadripper 3990X 64-Core

96th

22.2 ^{+/- 0.9}

AMD Ryzen Threadripper 3970X 32-Core

92nd

19.4 ^{+/- 1.8}

AMD Ryzen Threadripper PRO 5965WX 24-Cores

91st

18.8 ^{+/- 0.2}

AMD Ryzen Threadripper 3960X 24-Core

87th

17.0 ^{+/- 0.2}

AMD Ryzen Threadripper 2990WX 32-Core

83rd

14.6 ^{+/- 1.7}

AMD Ryzen 9 5950X 16-Core

80th

12.8 ^{+/- 0.3}

AMD EPYC 7551 32-Core

77th

12.6 ^{+/- 0.1}

AMD Ryzen Threadripper 2970WX 24-Core

77th

12.6 ^{+/- 0.4}

Mid-Tier

75th

< 12.6

Intel Core i9-10980XE

70th

11.9 ^{+/- 0.1}

AMD Ryzen 9 3950X 16-Core

68th

11.5 ^{+/- 0.4}

AMD Ryzen Threadripper 2950X 16-Core

67th

10.6 ^{+/- 0.1}

Intel Core i9-12900K

64th

9.6

Intel Xeon Silver 4216

60th

8.0 ^{+/- 0.2}

AMD Ryzen 7 5800X3D 8-Core

57th

7.5

AMD EPYC 72F3 8-Core

52nd

7.0 ^{+/- 0.1}

Median

50th

7.0

AMD Ryzen 7 5700G

49th

6.9

AMD Ryzen 9 5900HX

48th

6.9 ^{+/- 0.1}

AMD EPYC 7F32 8-Core

41st

6.3 ^{+/- 0.1}

Intel Core i7-1280P

40th

6.1 ^{+/- 0.6}

Intel Core i7-10700T

36th

5.5 ^{+/- 0.3}

AMD Ryzen 7 PRO 6850U

36th

5.4 ^{+/- 0.1}

AMD Ryzen 7 PRO 5850U

31st

5.2

AMD Ryzen 7 4800U

29th

4.5 ^{+/- 0.1}

AMD Ryzen 7 4700U

28th

4.4

AMD Ryzen 5 5500U

26th

4.3

Low-Tier

25th

< 4.3

Intel Core i3-12100

24th

4.2

AMD Ryzen 5 4500U

24th

4.2 ^{+/- 0.1}

Apple M1

18th

4.0

Intel Core i7-1165G7

14th

3.6 ^{+/- 0.2}

Intel Core i7-1185G7

14th

3.6 ^{+/- 0.5}

Apple M2

13th

3.5 ^{+/- 0.1}

Intel Xeon E3-1275 v6

10th

3.1 ^{+/- 0.1}

Intel Core i7-1065G7

9th

3.0 ^{+/- 0.2}

Intel Xeon E3-1280 v5

7th

2.9

Intel Core i7-8565U

6th

2.9 ^{+/- 0.2}

AMD Ryzen 3 3200U

5th

1.2

ARMv8 Cortex-A72 4-Core

2nd

0.6

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.

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

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

Advanced Vector Extensions (AVX)

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

Advanced Vector Extensions 2 (AVX2)

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)

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

Apple M2 MacBook vs. AMD Ryzen 7 PRO 6850U On Linux 3 Systems - 190 Benchmark Results	Apple M2 - Apple MacBook Air - 8GB Arch rolling - 5.19.0-rc7-asahi-2-1-ARCH - KDE Plasma 5.25.4
Linux 6.0 AMD Threadripper 5965WX Benchmarks Featured Kernel Comparison	5.19.0-051900-generic - 5.19.0-051900daily20220809-generic
xeon auggy 3 Systems - 154 Benchmark Results	Intel Xeon E3-1275 v6 - ASUS P10S-M WS - Intel Xeon E3-1200 v6 Ubuntu 20.04 - 5.9.0-050900rc8daily20201007-generic - X Server 1.20.8
12100 august 2 Systems - 162 Benchmark Results	Intel Core i3-12100 - ASRock B660M-HDV - Intel Device 7aa7 Ubuntu 22.04 - 5.18.0-051800-generic - GNOME Shell 42.1
3950X August 2022 3 Systems - 147 Benchmark Results	AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VII HERO - AMD Starship Ubuntu 20.04 - 5.11.0-43-generic - GNOME Shell 3.36.4
7742 2P 4 Systems - 97 Benchmark Results	2 x AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship Ubuntu 22.04 - 5.19.0-rc6-phx-retbleed - X Server 1.21.1.3
Apple M1 Mac Mini vs. Core i7 2 Systems - 218 Benchmark Results	Apple M1 - Apple Mac mini - 8GB Arch Linux ARM - 5.19.0-rc7-asahi-2-1-ARCH - KDE Plasma 5.25.4
Apple M1 Mac Mini 2 Systems - 219 Benchmark Results	AMD Ryzen 9 5900HX - ASUS G513QY v1.0 - AMD Renoir Arch rolling - 5.18.16-arch1-1 - KDE Plasma 5.25.4
august 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
phoronix_lammps_t1 1 System - 1 Benchmark Result	AMD Ryzen 7 5800X 8-Core - Gigabyte B550 GAMING X V2 - AMD Starship Ubuntu 20.04 - 5.15.0-43-generic - GNOME Shell 3.36.9
75f3 2p august 2 Systems - 156 Benchmark Results	2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship Ubuntu 21.10 - 5.19.0-rc2-phx-mglru-v12 - GNOME Shell 40.5
5950x822 1 System - 121 Benchmark Results	AMD Ryzen 9 5950X 16-Core - Gigabyte X570 AORUS ELITE WIFI - AMD Starship Gentoo 2.8 - 5.19.0-gentoo-harambe-edition - KDE Plasma 5.25.4
Apple M1 Mac Mini 1 System - 219 Benchmark Results	Apple M1 - Apple Mac mini - 8GB Arch Linux ARM - 5.19.0-rc7-asahi-2-1-ARCH - KDE Plasma 5.25.4
5900HX Arch Linux 1 System - 16 Benchmark Results	AMD Ryzen 9 5900HX - ASUS G513QY v1.0 - AMD Renoir Arch Linux - 5.18.16-arch1-1 - KDE Plasma 5.25.4
xeon aug 2 Systems - 130 Benchmark Results	Intel Xeon Silver 4216 - TYAN S7100AG2NR - Intel Sky Lake-E DMI3 Registers Debian 11 - 5.10.0-10-amd64 - X Server

new wed 3 Systems - 9 Benchmark Results	AMD Ryzen 7 PRO 5850U - HP 8A78 - AMD Renoir Ubuntu 22.04 - 5.18.8-051808-generic - GNOME Shell 42.2
4800u july 3 Systems - 10 Benchmark Results	AMD Ryzen 7 4800U - ASRock 4X4-4000 - AMD Renoir Ubuntu 22.04 - 5.19.0-rc6-phx-retbleed - GNOME Shell 42.2
new t tr 3 Systems - 9 Benchmark Results	AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship Ubuntu 22.04 - 5.19.0-051900rc7-generic - GNOME Shell 42.2
adl new t 2 Systems - 8 Benchmark Results	Intel Core i9-12900K - ASUS ROG STRIX Z690-E GAMING WIFI - Intel Alder Lake-S PCH Ubuntu 22.04 - 5.18.0-051800-generic - GNOME Shell 42.2
whiskey 3 Systems - 8 Benchmark Results	Intel Core i7-8565U - Dell 0KTW76 - Intel Cannon Point-LP Ubuntu 22.04 - 5.19.0-rc6-phx-retbleed - GNOME Shell 42.2
5950X new tests july 4 Systems - 9 Benchmark Results	AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 22.04 - 5.18.0-051800-generic - GNOME Shell 42.2
tgl jul 3 Systems - 13 Benchmark Results	Intel Core i7-1165G7 - Dell 0GG9PT - Intel Tiger Lake-LP Ubuntu 21.10 - 5.13.0-52-generic - GNOME Shell 40.5
new new 4 Systems - 10 Benchmark Results	AMD Ryzen Threadripper 3960X 24-Core - MSI Creator TRX40 - AMD Starship Ubuntu 22.04 - 5.19.0-rc6-phx-retbleed - X Server
lammps prime astc 3 Systems - 9 Benchmark Results	AMD EPYC 7551 32-Core - GIGABYTE MZ31-AR0-00 v01010101 - AMD 17h Debian 11 - 5.10.0-9-amd64 - GCC 10.2.1 20210110
1280 v5 July 3 Systems - 13 Benchmark Results	Intel Xeon E3-1280 v5 - MSI Z170A SLI PLUS - Intel Xeon E3-1200 v5 Ubuntu 20.04 - 5.13.0-051300-generic - GNOME Shell 3.36.9
Apple M2 MacBook vs. AMD/Intel Linux Benchmarks 5 Systems - 190 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
Core i9 10980XE Linux Ubuntu 3 Systems - 11 Benchmark Results	Intel Core i9-10980XE - ASRock X299 Steel Legend - Intel Sky Lake-E DMI3 Registers Ubuntu 22.04 - 5.19.0-051900rc7-generic - GNOME Shell 42.2
5900HX Ubuntu 22.10 4 Systems - 17 Benchmark Results	AMD Ryzen 9 5900HX - ASUS G513QY v1.0 - AMD Renoir Ubuntu 22.10 - 5.15.0-27-generic - GNOME Shell 42.3.1
10980xe new t 3 Systems - 9 Benchmark Results	Intel Core i9-10980XE - ASRock X299 Steel Legend - Intel Sky Lake-E DMI3 Registers Ubuntu 22.04 - 5.15.0-39-generic - GNOME Shell 40.5
new new 4 Systems - 9 Benchmark Results	Intel Core i7-1280P - MSI MS-14C6 - Intel Alder Lake PCH Ubuntu 22.04 - 5.19.0-051900rc7-generic - GNOME Shell 42.2