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, 20 Seconds

Average Run Time

7 Minutes, 13 Seconds

Test Dependencies

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

Accolades

150k+ 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 updated weekly as of 3 December 2023.

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 661 public results since 20 July 2022 with the latest data as of 4 December 2023.

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 9654 96-Core

100th

51.0 ^{+/- 1.2}

Ampere ARMv8 Neoverse-N1 128-Core

100th

38.0 ^{+/- 0.3}

2 x Intel Xeon Platinum 8480

97th

32.8 ^{+/- 4.2}

2 x AMD EPYC 7742 64-Core

97th

32.5 ^{+/- 2.1}

2 x Intel Xeon Platinum 8362

97th

32.5 ^{+/- 1.4}

2 x Intel Xeon Platinum 8380

94th

29.7 ^{+/- 4.0}

2 x AMD EPYC 7773X 64-Core

94th

29.7 ^{+/- 0.9}

2 x Intel Xeon Gold 6342

92nd

28.2 ^{+/- 0.1}

2 x AMD EPYC 75F3 32-Core

92nd

26.9 ^{+/- 1.1}

2 x AMD EPYC 7601 32-Core

89th

24.1

2 x Intel Xeon Platinum 8280

88th

23.7 ^{+/- 0.6}

AMD Ryzen Threadripper 3990X 64-Core

87th

22.2 ^{+/- 0.9}

2 x Intel Xeon Gold 6346

86th

21.5

Intel Xeon Platinum 8380

84th

20.7 ^{+/- 0.5}

AMD Ryzen Threadripper 3970X 32-Core

83rd

19.4 ^{+/- 1.8}

AMD Ryzen Threadripper PRO 5965WX 24-Cores

81st

18.4 ^{+/- 1.2}

AMD Ryzen 9 7950X 16-Core

77th

17.4 ^{+/- 0.4}

AMD Ryzen Threadripper 3960X 24-Core

76th

17.0 ^{+/- 0.2}

Mid-Tier

75th

< 16.9

AMD Ryzen 9 7950X3D 16-Core

73rd

16.2 ^{+/- 0.1}

Intel Xeon Gold 6414U

72nd

15.4 ^{+/- 0.6}

Intel Xeon Gold 6342

72nd

15.3 ^{+/- 0.1}

AMD Ryzen Threadripper 2990WX 32-Core

70th

14.6 ^{+/- 1.7}

AMD Ryzen 9 7900X 12-Core

69th

13.4 ^{+/- 0.3}

AMD Ryzen 9 5950X 16-Core

67th

12.8 ^{+/- 0.2}

AMD EPYC 7551 32-Core

65th

12.6 ^{+/- 0.1}

AMD Ryzen Threadripper 2970WX 24-Core

65th

12.6 ^{+/- 0.4}

Intel Core i9-10980XE

62nd

11.9 ^{+/- 0.1}

Intel Xeon Gold 6346

61st

11.8 ^{+/- 0.1}

AMD Ryzen 9 3950X 16-Core

61st

11.7 ^{+/- 0.3}

AMD Ryzen 9 7900 12-Core

60th

11.7 ^{+/- 0.3}

Intel Xeon Gold 6226R

58th

10.6

AMD Ryzen Threadripper 2950X 16-Core

58th

10.6 ^{+/- 0.1}

AMD Ryzen 9 5900X 12-Core

57th

10.1 ^{+/- 0.7}

Intel Core i5-13600K

55th

9.9 ^{+/- 0.1}

Intel Core i9-12900K

53rd

9.7 ^{+/- 0.1}

AMD Ryzen 7 7700X 8-Core

52nd

9.7 ^{+/- 0.2}

AMD Ryzen 9 3900XT 12-Core

51st

9.3

Median

50th

9.1

Intel Core i9-10900K

49th

8.8

AMD Ryzen 9 3900X 12-Core

48th

8.7 ^{+/- 0.6}

AMD Ryzen 7 7700 8-Core

48th

8.6

Intel Core i9-11900K

47th

8.5 ^{+/- 0.3}

Intel Xeon Silver 4216

45th

8.0 ^{+/- 0.2}

AMD Ryzen 7 5800X 8-Core

44th

7.5 ^{+/- 0.1}

AMD Ryzen 7 5800X3D 8-Core

43rd

7.5 ^{+/- 0.1}

AMD Ryzen 5 7600X 6-Core

42nd

7.4

AMD EPYC 72F3 8-Core

40th

7.0 ^{+/- 0.1}

AMD Ryzen 7 5700G

38th

6.9

AMD Ryzen 9 5900HX

38th

6.9 ^{+/- 0.1}

AMD Ryzen 5 7600 6-Core

36th

6.8 ^{+/- 0.1}

Intel Core i5-12400

34th

6.5 ^{+/- 0.1}

AMD Ryzen 7 PRO 7840U

33rd

6.4 ^{+/- 0.2}

AMD EPYC 7F32 8-Core

33rd

6.3 ^{+/- 0.1}

Intel Core i5-12600K

31st

6.0 ^{+/- 0.2}

AMD Ryzen 7 7840U

31st

5.9 ^{+/- 0.5}

AMD Ryzen 5 5600X 6-Core

31st

5.8

Intel Core i5-13400

28th

5.6

Intel Core i7-10700T

27th

5.5 ^{+/- 0.3}

AMD Ryzen 7 PRO 6850U

26th

5.4 ^{+/- 0.1}

Low-Tier

25th

< 5.3

AMD Ryzen 7 PRO 5850U

24th

5.3

Intel Core i7-5960X

22nd

5.1

Intel Core i7-8700K

21st

4.9

AMD Ryzen 7 1700 Eight-Core

20th

4.5 ^{+/- 0.1}

AMD Ryzen 7 4800U

19th

4.5 ^{+/- 0.1}

AMD Ryzen 7 4700U

19th

4.4

Intel Core i3-12100

17th

4.2

AMD Ryzen 5 4500U

17th

4.2 ^{+/- 0.1}

AMD Ryzen 5 5500U

16th

4.0 ^{+/- 0.3}

Intel Core i7-1185G7

13th

3.6 ^{+/- 0.5}

Intel Core i7-1165G7

12th

3.4 ^{+/- 0.3}

Apple M2

12th

3.3 ^{+/- 0.2}

Intel Xeon E3-1275 v6

10th

3.1 ^{+/- 0.1}

Intel Core i7-1065G7

9th

3.0 ^{+/- 0.2}

Intel Xeon E3-1280 v5

8th

2.9

Intel Core i7-8565U

8th

2.9 ^{+/- 0.2}

Intel Xeon E5-2609 v4

7th

2.7

Rockchip ARMv8 Cortex-A76 4-Core

5th

1.8 ^{+/- 0.1}

ARMv8 Cortex-A76 4-Core

5th

1.4 ^{+/- 0.2}

AMD Ryzen 3 3200U

4th

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 0.6%.

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.

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)

Loongson LoongArch 64-bit

loongarch64

Loongson-3A6000

ARMv8 64-bit

arm64

Apple M1

ARMv8 64-bit

aarch64

ARMv8 Cortex-A72 4-Core, ARMv8 Cortex-A76 4-Core, ARMv8 Neoverse-N1, ARMv8 Neoverse-V1, ARMv8 Neoverse-V1 32-Core, ARMv8 Neoverse-V2 144-Core, Ampere ARMv8 Neoverse-N1 128-Core, Apple M1, Apple M2, Rockchip ARMv8 Cortex-A76 4-Core

2023-11-01-0307 1 System - 566 Benchmark Results	ARMv8 Cortex-A72 - BCM2835 Raspberry Pi 4 Model B Rev 1.5 - Broadcom BCM2711 Arch Linux ARM - 6.1.58-2-rpi-ARCH - GCC 12.1.0 + Clang 16.0.6
Loongnix 20 Performance 1 System - 3 Benchmark Results	Loongson-3A6000 - Loongson Loongson-LS3A6000-7A2000-1w-EVB-V1.21 - Loongson LLC Hyper Transport Bridge Loongnix 20 - 4.19.0-19-loongson-3 - X Server 1.20.4
Loongson Loongson-LS3A6000-7A2000-1w-EVB-V1.21 (Loongson-UDK2018-V4.0.05494-stable202305 BIOS) On Loongnix 20 1 System - 5 Benchmark Results	Loongson-3A6000 - Loongson Loongson-LS3A6000-7A2000-1w-EVB-V1.21 - Loongson LLC Hyper Transport Bridge Loongnix 20 - 4.19.0-19-loongson-3 - X Server 1.20.4
Google Cloud 8 vCPU 4 Systems - 106 Benchmark Results	AMD EPYC 7B13 - Google Compute Engine c2d-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238
Google Cloud 8 vCPU 4 Systems - 106 Benchmark Results	Intel Xeon Platinum 8481C - Google Compute Engine c3-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238
Google Cloud 8 vCPU 4 Systems - 106 Benchmark Results	AMD EPYC 7B12 - Google Compute Engine n2d-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238
Google Cloud 8 vCPU 3 Systems - 106 Benchmark Results	AMD EPYC 7B13 - Google Compute Engine c2d-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238
Google Cloud 8 vCPU 2 Systems - 106 Benchmark Results	Intel Xeon Platinum 8481C - Google Compute Engine c3-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238
Google Cloud 8 vCPU 1 System - 106 Benchmark Results	Intel Xeon Platinum 8481C - Google Compute Engine c3-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238
l40s 1 System - 2 Benchmark Results	2 x Intel Xeon Platinum 8480+ - Supermicro X13DEH v1.01 - Intel Device 1bce Ubuntu 22.04 - 5.15.0-88-generic - X Server
epp1 1 System - 2 Benchmark Results	AMD EPYC 7R13 48-Core - Supermicro H12SSL-I v1.02 - AMD Starship EndeavourOS rolling - 6.6.1-zen1-1-zen - Xfce 4.18
baseline6 1 System - 2 Benchmark Results	AMD EPYC 7R13 48-Core - Supermicro H12SSL-I v1.02 - AMD Starship EndeavourOS rolling - 6.6.1-zen1-1-zen - Xfce 4.18
2023-11-05-shenchan 1 System - 31 Benchmark Results	2 x Intel Xeon Platinum 8374C - GIGABYTE MD72-HB1-00 v01000100 - Intel Device 0998 Ubuntu 22.04 - 6.2.0-36-generic - GNOME Shell 42.2
2023-10-26-1352 1 System - 621 Benchmark Results	AMD Ryzen 7 PRO 4750G - LENOVO 318E - AMD Renoir Arch Linux - 6.1.59-1-lts - GCC 13.2.1 20230801 + Clang 16.0.6
2023-10-14-1025 1 System - 591 Benchmark Results	Intel Core i7-4790 - ASUS H97M-PLUS - Intel 4th Gen Core DRAM Arch Linux - 6.1.57-1-lts - GCC 13.2.1 20230801 + Clang 16.0.6

AMD Ryzen 7900 Series Linux CPU Benchmarks 13 Systems - 333 Benchmark Results	Intel Core i9-11900K - ASUS ROG MAXIMUS XIII HERO - Intel Tiger Lake-H Ubuntu 22.04 - 6.0.0-060000rc1daily20220820-generic - GNOME Shell 42.2
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
Intel Core i9 13900K Linux CPU Benchmarks 16 Systems - 333 Benchmark Results	AMD Ryzen 9 7950X 16-Core - ASUS ROG CROSSHAIR X670E HERO - AMD Device 14d8 Ubuntu 22.04 - 6.0.0-060000rc1daily20220820-generic - GNOME Shell 42.2
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
3900xt-september 4 Systems - 211 Benchmark Results	AMD Ryzen 9 3900XT 12-Core - MSI MEG X570 GODLIKE - AMD Starship Ubuntu 22.04 - 5.15.0-40-generic - GNOME Shell 42.2
AMD Ryzen 9 7950X3D Linux Review Benchmarks 5 Systems - 396 Benchmark Results	Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 23.04 - 6.2.0-060200rc8daily20230213-generic - GNOME Shell 43.2
12600k sept 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
Apple M1 Mac Mini 2 Systems - 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
AMD Ryzen 7600X 7700X series extra Featured Processor Comparison	AMD Ryzen 7 7700X 8-Core - ASUS ROG CROSSHAIR X670E HERO - AMD Device 14d8 Ubuntu 22.04 - 6.0.0-060000rc1daily20220820-generic - GNOME Shell 42.2
12400 nnn 3 Systems - 172 Benchmark Results	Intel Core i5-12400 - MSI PRO Z690-A WIFI DDR4 - Intel Device 7aa7 Ubuntu 22.04 - 5.15.0-40-generic - GNOME Shell 42.2
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 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
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
Linux 6.0 AMD Threadripper 5965WX Benchmarks Featured Kernel Comparison	AMD Ryzen Threadripper PRO 5965WX 24-Cores - ASUS Pro WS WRX80E-SAGE SE WIFI - AMD Starship Ubuntu 22.04 - 5.19.0-051900daily20220809-generic - GNOME Shell 42.2
zen 1 epyc 2 Systems - 334 Benchmark Results	2 x AMD EPYC 7601 32-Core - Dell 02MJ3T - AMD 17h Ubuntu 22.04 - 5.15.0-40-generic - GNOME Shell 42.2

LAMMPS Molecular Dynamics Simulator

Project Site

Source Repository

Test Created

Last Updated

Test Maintainer

Test Type

Average Install Time

Average Run Time

Test Dependencies

Accolades

Supported Platforms

Revision History

Suites Using This Test

Performance Metrics

LAMMPS Molecular Dynamics Simulator 23Jun2022

Model: Rhodopsin Protein

Does It Scale Well With Increasing Cores?

Notable Instruction Set Usage

Tested CPU Architectures

Recent Test Results

Most Popular Test Results