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, 26 Seconds

Average Run Time

7 Minutes, 13 Seconds

Test Dependencies

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

Accolades

150k+ Downloads

Supported Platforms

Public Result Uploads *Reported Test Completions **Reported Installs **Test Profile Page Views ***OpenBenchmarking.orgEventsLAMMPS Molecular Dynamics Simulator Popularity Statisticspts/lammps2012.062012.102013.022013.062013.102014.022014.062014.102015.022015.062015.102016.022016.062016.102017.022017.062017.102018.022018.062018.102019.022019.062019.102020.022020.062020.102021.022021.062021.102022.022022.062022.102023.022023.063K6K9K12K15K
* 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 27 September 2023.
Rhodopsin Protein55.5%20k Atoms44.5%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 622 public results since 20 July 2022 with the latest data as of 25 September 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
6
51.0 +/- 1.2
Ampere ARMv8 Neoverse-N1 128-Core
100th
3
38.0 +/- 0.3
2 x Intel Xeon Platinum 8480
97th
5
33.1 +/- 4.6
2 x AMD EPYC 7742 64-Core
97th
4
32.5 +/- 2.1
2 x Intel Xeon Platinum 8362
97th
6
32.5 +/- 1.4
2 x Intel Xeon Platinum 8380
94th
19
29.7 +/- 4.0
2 x AMD EPYC 7773X 64-Core
94th
5
29.7 +/- 0.9
2 x Intel Xeon Gold 6342
92nd
4
28.2 +/- 0.1
2 x AMD EPYC 75F3 32-Core
92nd
5
26.9 +/- 1.1
2 x AMD EPYC 7601 32-Core
89th
4
24.1
2 x Intel Xeon Platinum 8280
89th
4
23.7 +/- 0.6
AMD Ryzen Threadripper 3990X 64-Core
87th
5
22.2 +/- 0.9
2 x Intel Xeon Gold 6346
86th
4
21.5
Intel Xeon Platinum 8380
84th
4
20.7 +/- 0.5
AMD Ryzen Threadripper 3970X 32-Core
83rd
4
19.4 +/- 1.8
AMD Ryzen Threadripper PRO 5965WX 24-Cores
82nd
7
18.8 +/- 0.2
AMD Ryzen 9 7950X 16-Core
77th
17
17.4 +/- 0.4
AMD Ryzen Threadripper 3960X 24-Core
76th
6
17.0 +/- 0.2
Mid-Tier
75th
< 16.9
AMD Ryzen 9 7950X3D 16-Core
74th
5
16.2 +/- 0.1
Intel Xeon Gold 6414U
73rd
3
15.4 +/- 0.6
Intel Xeon Gold 6342
72nd
4
15.3 +/- 0.1
AMD Ryzen Threadripper 2990WX 32-Core
71st
6
14.6 +/- 1.7
AMD Ryzen 9 7900X 12-Core
70th
10
13.5 +/- 0.3
AMD Ryzen 9 5950X 16-Core
68th
19
12.8 +/- 0.2
AMD EPYC 7551 32-Core
66th
3
12.6 +/- 0.1
AMD Ryzen Threadripper 2970WX 24-Core
66th
5
12.6 +/- 0.4
Intel Core i9-10980XE
62nd
7
11.9 +/- 0.1
Intel Xeon Gold 6346
61st
3
11.8 +/- 0.1
AMD Ryzen 9 3950X 16-Core
61st
6
11.7 +/- 0.3
AMD Ryzen 9 7900 12-Core
61st
11
11.7 +/- 0.3
Intel Xeon Gold 6226R
58th
3
10.6
AMD Ryzen Threadripper 2950X 16-Core
58th
6
10.6 +/- 0.1
AMD Ryzen 9 5900X 12-Core
57th
3
10.5
Intel Core i5-13600K
55th
13
9.9 +/- 0.1
Intel Core i9-12900K
53rd
11
9.7 +/- 0.1
AMD Ryzen 7 7700X 8-Core
52nd
10
9.7 +/- 0.2
AMD Ryzen 9 3900XT 12-Core
51st
4
9.3
Median
50th
9.2
Intel Core i9-10900K
49th
3
8.8
AMD Ryzen 9 3900X 12-Core
48th
6
8.7 +/- 0.6
AMD Ryzen 7 7700 8-Core
48th
7
8.6
Intel Core i9-11900K
47th
6
8.5 +/- 0.3
Intel Xeon Silver 4216
45th
4
8.0 +/- 0.2
AMD Ryzen 7 5800X 8-Core
44th
8
7.5 +/- 0.1
AMD Ryzen 7 5800X3D 8-Core
43rd
10
7.5 +/- 0.1
AMD Ryzen 5 7600X 6-Core
42nd
6
7.4
AMD EPYC 72F3 8-Core
39th
7
7.0 +/- 0.1
AMD Ryzen 7 5700G
38th
6
6.9
AMD Ryzen 9 5900HX
38th
12
6.9 +/- 0.1
AMD Ryzen 5 7600 6-Core
36th
8
6.8 +/- 0.1
Intel Core i5-12400
33rd
4
6.5 +/- 0.1
AMD Ryzen 7 PRO 7840U
32nd
5
6.4 +/- 0.2
AMD EPYC 7F32 8-Core
32nd
4
6.3 +/- 0.1
Intel Core i5-12600K
31st
6
6.0 +/- 0.2
AMD Ryzen 5 5600X 6-Core
30th
3
5.8
AMD Ryzen 7 7840U
29th
7
5.8 +/- 0.1
Intel Core i5-13400
27th
4
5.6
Intel Core i7-10700T
26th
3
5.5 +/- 0.3
Low-Tier
25th
< 5.4
AMD Ryzen 7 PRO 6850U
25th
19
5.4 +/- 0.1
AMD Ryzen 7 PRO 5850U
23rd
6
5.3
Intel Core i7-5960X
21st
3
5.1
Intel Core i7-8700K
21st
3
4.9
AMD Ryzen 7 1700 Eight-Core
19th
7
4.5 +/- 0.1
AMD Ryzen 7 4800U
19th
3
4.5 +/- 0.1
AMD Ryzen 7 4700U
18th
3
4.4
Intel Core i3-12100
16th
4
4.2
AMD Ryzen 5 4500U
16th
3
4.2 +/- 0.1
AMD Ryzen 5 5500U
15th
6
4.0 +/- 0.3
Intel Core i7-1185G7
12th
3
3.6 +/- 0.5
Intel Core i7-1165G7
11th
5
3.5 +/- 0.3
Apple M2
11th
13
3.3 +/- 0.2
Intel Xeon E3-1275 v6
9th
3
3.1 +/- 0.1
Intel Core i7-1065G7
8th
3
3.0 +/- 0.2
Intel Xeon E3-1280 v5
7th
3
2.9
Intel Core i7-8565U
7th
3
2.9 +/- 0.2
Intel Xeon E5-2609 v4
6th
4
2.7
Rockchip ARMv8 Cortex-A76 4-Core
5th
4
1.8 +/- 0.1
ARMv8 Cortex-A76 4-Core
5th
3
1.4 +/- 0.2
AMD Ryzen 3 3200U
4th
4
1.2
ARMv8 Cortex-A72 4-Core
2nd
7
0.6
OpenBenchmarking.orgDistribution Of Public Results - Model: Rhodopsin Protein620 Results Range From 0 To 53 ns/day5101520253035404550556050100150200250

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: 1.02 / Max: 2

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.5%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsModel: Rhodopsin ProteinDeviation246810Min: 0 / Avg: 0.52 / Max: 5

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 Protein4681012162432641.11462.22923.34384.45845.573

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)
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
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, Ampere ARMv8 Neoverse-N1 128-Core, Apple M1, Apple M2, Rockchip ARMv8 Cortex-A76 4-Core

Recent Test Results

OpenBenchmarking.org Results Compare

4 Systems - 632 Benchmark Results

2 Systems - 498 Benchmark Results

AMD Ryzen 7 PRO 5850U - HP 8A78 - AMD Renoir

Ubuntu 23.10 - 6.3.0-7-generic - GNOME Shell

2 Systems - 670 Benchmark Results

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

Ubuntu 23.10 - 6.3.0-7-generic - GNOME Shell

2 Systems - 2 Benchmark Results

4 x Intel Xeon Gold 6130 - Dell PowerEdge R940 [0D41HC] - Intel Sky Lake-E DMI3 Registers

Debian GNU - 6.1.38 - 1.0.2

1 System - 2 Benchmark Results

4 x Intel Xeon Gold 6130 - Dell PowerEdge R940 [0D41HC] - Intel Sky Lake-E DMI3 Registers

Debian GNU - 6.1.38 - 1.0.2

5 Systems - 87 Benchmark Results

ARMv8 Neoverse-N1 - Amazon EC2 c6g.16xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1025-aws - GCC 11.3.0

1 System - 4 Benchmark Results

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1029-aws - 1.3.238

1 System - 1 Benchmark Result

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1029-aws - 1.3.238

1 System - 1 Benchmark Result

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1029-aws - 1.3.238

1 System - 3 Benchmark Results

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1029-aws - 1.3.238

1 System - 3 Benchmark Results

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1029-aws - 1.3.238

1 System - 1 Benchmark Result

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1029-aws - 1.3.238

1 System - 1 Benchmark Result

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1029-aws - 1.3.238

1 System - 1 Benchmark Result

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 20.04 - 5.15.0-1040-aws - 1.1.182

1 System - 1 Benchmark Result

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 20.04 - 5.15.0-1040-aws - 1.1.182

Most Popular Test Results

OpenBenchmarking.org Results Compare

13 Systems - 333 Benchmark Results

Intel Core i9-12900K - ASUS ROG STRIX Z690-E GAMING WIFI - Intel Device 7aa7

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

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 - 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

2 Systems - 219 Benchmark Results

AMD Ryzen 9 5900HX - ASUS G513QY v1.0 - AMD Renoir

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3 Systems - 311 Benchmark Results

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

4 Systems - 211 Benchmark Results

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3 Systems - 190 Benchmark Results

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Debian 11 - 5.10.0-10-amd64 - X Server

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3 Systems - 11 Benchmark Results

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Ubuntu 22.04 - 5.19.0-051900rc7-generic - GNOME Shell 42.2
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