NWChem

NWChem is an open-source high performance computational chemistry package. Per NWChem's documentation, "NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters."

To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark nwchem.

Project Site

nwchemgit.github.io

Test Created

15 April 2020

Last Updated

16 November 2024

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

18 Minutes, 9 Seconds

Average Run Time

3 Hours, 27 Minutes, 55 Seconds

Test Dependencies

C/C++ Compiler Toolchain + OpenMPI + Fortran + BLAS (Basic Linear Algebra Sub-Routine) + LAPACK (Linear Algebra Pack) + Linear Algebra Pack + Tool Command Language

Accolades

10k+ Downloads + Recently Updated Test Profile

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 20 November 2024.

Revision History

pts/nwchem-1.2.0 [View Source] Sat, 16 Nov 2024 11:00:55 GMT
Update against NWChem 7.2.3 to fix building on newer compilers/distros.

pts/nwchem-1.1.1 [View Source] Mon, 01 Mar 2021 16:14:13 GMT
Update project URL per https://github.com/phoronix-test-suite/phoronix-test-suite/pull/507

pts/nwchem-1.1.0 [View Source] Wed, 03 Feb 2021 09:51:01 GMT
Update against NWChem 7.0.2 upstream.

pts/nwchem-1.0.0 [View Source] Wed, 15 Apr 2020 12:40:14 GMT
Initial commit of NWChem 7.0.0.

Suites Using This Test

HPC - High Performance Computing

Molecular Dynamics

Scientific Computing

Performance Metrics

Analyze Test Configuration:

NWChem 7.0.2

Input: C240 Buckyball

OpenBenchmarking.org metrics for this test profile configuration based on 1,151 public results since 3 February 2021 with the latest data as of 28 October 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

Seconds (Average)

2 x AMD EPYC 9575F 64-Core

100th

1128

AMD EPYC 9575F 64-Core

99th

1226

2 x AMD EPYC 9554 64-Core

99th

1250 ^{+/- 138}

2 x AMD EPYC 9655 96-Core

99th

1281 ^{+/- 25}

2 x AMD EPYC 9374F 32-Core

97th

1304 ^{+/- 19}

2 x AMD EPYC 9755 128-Core

97th

1310

AMD EPYC 9655 96-Core

97th

1313 ^{+/- 22}

AMD EPYC 9755 128-Core

97th

1319 ^{+/- 11}

ARMv8 Neoverse-V2 72-Core

95th

1349 ^{+/- 75}

AMD EPYC 9554 64-Core

92nd

1450 ^{+/- 6}

2 x AMD EPYC 9684X 96-Core

90th

1474 ^{+/- 185}

2 x AMD EPYC 9654 96-Core

90th

1494 ^{+/- 91}

AMD EPYC 9654 96-Core

90th

1518 ^{+/- 79}

2 x AMD EPYC 9965 192-Core

88th

1558

Intel Xeon 6980P

87th

1564 ^{+/- 4}

AMD EPYC 9684X 96-Core

87th

1565 ^{+/- 99}

2 x AMD EPYC 9754 128-Core

87th

1569 ^{+/- 219}

AMD EPYC 9965 192-Core

86th

1594

AMD Ryzen Threadripper PRO 7995WX 96-Cores

86th

1599 ^{+/- 4}

2 x Intel Xeon 6980P

82nd

1645 ^{+/- 55}

AMD EPYC 9754 128-Core

81st

1682 ^{+/- 37}

2 x INTEL XEON PLATINUM 8592

78th

1769 ^{+/- 48}

2 x AMD EPYC 75F3 32-Core

77th

1778 ^{+/- 100}

Mid-Tier

75th

> 1826

2 x AMD EPYC 7543 32-Core

73rd

1841 ^{+/- 97}

INTEL XEON PLATINUM 8592

72nd

1852 ^{+/- 20}

2 x AMD EPYC 7513 32-Core

70th

1872 ^{+/- 95}

AMD EPYC 8534P 64-Core

68th

1893 ^{+/- 128}

2 x AMD EPYC 7643 48-Core

68th

1901 ^{+/- 102}

2 x AMD EPYC 7763 64-Core

66th

1957 ^{+/- 113}

2 x AMD EPYC 7773X 64-Core

65th

1969 ^{+/- 52}

2 x Intel Xeon Platinum 8380

61st

2018 ^{+/- 199}

2 x AMD EPYC 7663 56-Core

59th

2062 ^{+/- 105}

2 x AMD EPYC 7742 64-Core

58th

2089 ^{+/- 88}

AMD EPYC 8534PN 64-Core

57th

2100 ^{+/- 144}

2 x AMD EPYC 7713 64-Core

56th

2141 ^{+/- 87}

AMD EPYC 7763 64-Core

55th

2160 ^{+/- 154}

AMD EPYC 7773X 64-Core

54th

2163 ^{+/- 100}

2 x AMD EPYC 7453 28-Core

51st

2199 ^{+/- 87}

2 x AMD EPYC 7443 24-Core

51st

2211 ^{+/- 91}

Median

50th

2218

AMD EPYC 7662 64-Core

49th

2222 ^{+/- 4}

2 x Intel Xeon Platinum 8362

49th

2226 ^{+/- 85}

Intel Xeon Max 9480

49th

2242 ^{+/- 3}

2 x AMD EPYC 74F3 24-Core

48th

2246 ^{+/- 106}

AMD EPYC 7702 64-Core

48th

2254 ^{+/- 16}

AMD Ryzen Threadripper 3990X 64-Core

46th

2286 ^{+/- 286}

AmpereOne 192-Core

46th

2301 ^{+/- 43}

2 x AMD EPYC 7F72 24-Core

45th

2311 ^{+/- 17}

AMD EPYC 7742 64-Core

45th

2312 ^{+/- 137}

AMD EPYC 7713 64-Core

43rd

2344 ^{+/- 163}

AMD EPYC 9374F 32-Core

42nd

2413 ^{+/- 62}

Ampere Altra ARMv8 Neoverse-N1 160-Core

41st

2468 ^{+/- 111}

Intel Xeon Max 9468

39th

2533 ^{+/- 18}

AMD EPYC 7663 56-Core

38th

2589 ^{+/- 123}

AMD EPYC 7642 48-Core

37th

2656 ^{+/- 16}

2 x AMD EPYC 7601 32-Core

37th

2664 ^{+/- 112}

AMD EPYC 7643 48-Core

36th

2695 ^{+/- 229}

Ampere ARMv8 Neoverse-N1 256-Core

36th

2695 ^{+/- 147}

2 x Intel Xeon Platinum 8280

36th

2699 ^{+/- 37}

ARMv8 Neoverse-N1 128-Core

35th

2711 ^{+/- 8}

Ampere ARMv8 Neoverse-N1 128-Core

35th

2720 ^{+/- 33}

AMD EPYC 7552 48-Core

35th

2724 ^{+/- 16}

2 x Intel Xeon Gold 6342

34th

2796 ^{+/- 84}

AMD EPYC 7713P 64-Core

34th

2800

2 x AMD EPYC 73F3 16-Core

32nd

2939 ^{+/- 103}

2 x Intel Xeon Gold 6338

31st

3019 ^{+/- 16}

2 x AMD EPYC 7343 16-Core

30th

3056 ^{+/- 89}

AMD EPYC 75F3 32-Core

28th

3142 ^{+/- 192}

2 x AMD EPYC 7F52 16-Core

28th

3148 ^{+/- 20}

2 x AMD EPYC 7373X 16-Core

28th

3154 ^{+/- 103}

2 x AMD EPYC 7313 16-Core

26th

3274 ^{+/- 170}

AMD EPYC 7543 32-Core

26th

3316 ^{+/- 193}

Intel Xeon Platinum 8380

26th

3337 ^{+/- 305}

Low-Tier

25th

> 3421

AMD Ryzen 9 9950X 16-Core

24th

3496 ^{+/- 12}

AMD EPYC 7513 32-Core

23rd

3599 ^{+/- 211}

AMD EPYC 7532 32-Core

22nd

3655 ^{+/- 3}

AMD EPYC 7542 32-Core

22nd

3670 ^{+/- 31}

AMD EPYC 7502P 32-Core

21st

3684 ^{+/- 12}

AMD Ryzen Threadripper PRO 5965WX 24-Cores

21st

3694 ^{+/- 153}

2 x Intel Xeon Gold 6346

21st

3747 ^{+/- 140}

AMD Ryzen 9 7950X3D 16-Core

18th

3944 ^{+/- 240}

AMD EPYC 74F3 24-Core

17th

4005 ^{+/- 184}

AMD EPYC 7453 28-Core

17th

4073 ^{+/- 189}

AMD EPYC 7443 24-Core

17th

4171 ^{+/- 215}

AMD Ryzen 9 7950X 16-Core

16th

4240 ^{+/- 38}

2 x Intel Xeon Gold 5220R

16th

4269 ^{+/- 24}

AMD EPYC 7413 24-Core

14th

4440 ^{+/- 193}

AMD EPYC 7402P 24-Core

14th

4720 ^{+/- 23}

Intel Xeon Gold 6338

13th

4755 ^{+/- 9}

Intel Xeon Gold 6258R

13th

4941 ^{+/- 34}

Intel Xeon Platinum 8280

11th

5134 ^{+/- 187}

2 x AMD EPYC 72F3 8-Core

11th

5151 ^{+/- 115}

AMD Ryzen 9 7900X 12-Core

10th

5221 ^{+/- 101}

Intel Xeon Gold 6342

10th

5232 ^{+/- 292}

AMD Ryzen 9 5950X 16-Core

10th

5251 ^{+/- 310}

AMD EPYC 73F3 16-Core

10th

5273 ^{+/- 141}

AMD EPYC 7343 16-Core

9th

5483 ^{+/- 182}

AMD EPYC 7373X 16-Core

9th

5568 ^{+/- 184}

AMD Ryzen 9 3950X 16-Core

8th

5630 ^{+/- 12}

Intel Core i9-12900K

7th

5725 ^{+/- 840}

AMD EPYC 7313 16-Core

7th

5900 ^{+/- 185}

AMD EPYC 7F52 16-Core

6th

5951 ^{+/- 283}

AMD Ryzen 9 5900X 12-Core

6th

5987 ^{+/- 25}

Intel Xeon Gold 6346

5th

6346 ^{+/- 563}

AMD EPYC 7302P 16-Core

5th

6686 ^{+/- 21}

AMD EPYC 7282 16-Core

4th

7074 ^{+/- 41}

Intel Xeon Gold 5220R

3rd

7959 ^{+/- 28}

AMD EPYC 7272 12-Core

2nd

8876 ^{+/- 72}

Ampere eMAG ARMv8 32-Core

2nd

11684 ^{+/- 105}

AMD Ryzen 3 3300X 4-Core

1st

15862 ^{+/- 13}

AMD Ryzen 5 3400G

1st

19626 ^{+/- 60}

Based on OpenBenchmarking.org data, the selected test / test configuration (NWChem 7.0.2 - Input: C240 Buckyball) has an average run-time of 46 minutes. By default this test profile is set to run at least 1 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.

Does It Scale Well With Increasing Cores?

No, based on the automated analysis of the collected public benchmark data, this test / test settings does not 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.

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 Neoverse-N1, ARMv8 Neoverse-N1 128-Core, ARMv8 Neoverse-V1, ARMv8 Neoverse-V2, ARMv8 Neoverse-V2 72-Core, Ampere ARMv8 Neoverse-N1 128-Core, Ampere ARMv8 Neoverse-N1 256-Core, Ampere Altra ARMv8 Neoverse-N1 160-Core, Ampere Altra ARMv8 Neoverse-N1 80-Core, Ampere eMAG ARMv8 32-Core, AmpereOne 128-Core, AmpereOne 160-Core, AmpereOne 192-Core, AmpereOne 32-Core, AmpereOne 64-Core, AmpereOne 72-Core, AmpereOne 96-Core

aaa 3 Systems - 17 Benchmark Results	AMD Ryzen 7 7840HS - Framework Laptop 16 - AMD Device 14e8 Ubuntu 24.04 - 6.8.0-48-generic - GNOME Shell 46.0
ddddd 3 Systems - 53 Benchmark Results	AMD Ryzen Threadripper 7980X 64-Cores - System76 Thelio Major - AMD Device 14a4 Ubuntu 24.04 - 6.8.0-48-generic - GNOME Shell 46.0
ddddd 3 Systems - 14 Benchmark Results	Intel Core i9-14900K - ASUS PRIME Z790-P WIFI - Intel Raptor Lake-S PCH Ubuntu 24.04 - 6.10.0-061000rc6daily20240706-generic - GNOME Shell 46.0
dff 2 Systems - 17 Benchmark Results	ARMv8 Neoverse-N1 - System76 Thelio Astra - Ampere Computing LLC Altra PCI Root Complex A Ubuntu 24.04 - 6.8.0-48-generic-64k - GNOME Shell 46.0
nvidia grace rustls 3 Systems - 19 Benchmark Results	ARMv8 Neoverse-V2 - Pegatron JIMBO P4352 - 1 x 480GB LPDDR5-6400MT Ubuntu 24.04 - 6.8.0-48-generic-64k - GCC 13.2.0 + Clang 18.1.3 + CUDA 11.8
x3d t 1 System - 9 Benchmark Results	AMD Ryzen 7 9800X3D 8-Core - ASRock X870E Taichi - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
rustls epyc 4 Systems - 18 Benchmark Results	AMD EPYC 9655P 96-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.12.0-rc7-phx - GNOME Shell 47.0
saturday tests 3 Systems - 16 Benchmark Results	AMD Ryzen 7 9800X3D 8-Core - ASRock X870E Taichi - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
AMD 5th Gen EPYC Turin CPUs vs. Intel Xeon 6980P Benchmarks 10 Systems - 145 Benchmark Results	2 x Intel Xeon 6980P - Intel BIRCHSTREAM - Intel Ice Lake IEH Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0
AmpereOne At 72 Cores 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
nwchem 9950X 4 Systems - 1 Benchmark Result	AMD Ryzen 9 9950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
Ryzen 9 9950X Memory Performance 1 System - 102 Benchmark Results	AMD Ryzen 9 9950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
a 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
b 1 System - 60 Benchmark Results	AMD Ryzen Threadripper PRO 5975WX 32-Cores - Supermicro M12SWA-TF v1.01 - AMD Starship Ubuntu 22.04 - 6.5.0-41-generic - GNOME Shell 42.9
a 1 System - 57 Benchmark Results	AMD Ryzen 9 3900XT 12-Core - ASUS PRIME X570-P - AMD Starship Ubuntu 22.04 - 6.5.0-41-generic - Xfce 4.16

EPYC, Xeon, Ampere Altra Benchmarks 5 Systems - 62 Benchmark Results	2 x AMD EPYC 75F3 32-Core - AMD DAYTONA_X - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
Core i9 13900K Linux Distros 2 Systems - 384 Benchmark Results	Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 22.10 - 5.19.0-23-generic - GNOME Shell 43.0
Ubuntu 22.04 Server Benchmarks 2 Systems - 705 Benchmark Results	AMD EPYC 7713 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 22.04 - 5.15.0-47-generic - GNOME Shell 42.4
AMD EPYC 7003 Linux Benchmarks 26 Systems - 438 Benchmark Results	Intel Xeon Platinum 8280 - GIGABYTE MD61-SC2-00 v01000100 - Intel Sky Lake-E DMI3 Registers Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
AMD EPYC 7003 EO 2021 Linux Comparison 3 Systems - 141 Benchmark Results	2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship Ubuntu 21.10 - 5.13.0-20-generic - GNOME Shell 40.5
GPTshop GH200 Linux Benchmarks 18 Systems - 33 Benchmark Results	AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 23.10 - 6.6.0-rc5-phx - GNOME Shell 45.0
AMD Ryzen 7000 Series ECC DRAM 2 Systems - 244 Benchmark Results	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
Initial Intel Xeon Platinum 8380 2P Benchmarks 5 Systems - 259 Benchmark Results	2 x AMD EPYC 7763 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
AMD EPYC 7003 EO 2021 Linux Comparison 2 Systems - 140 Benchmark Results	2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship Clear Linux OS 35150 - 5.14.13-1083.native - GNOME Shell 41.0
AMD EPYC 7003 EO 2021 Linux Comparison 4 Systems - 141 Benchmark Results	2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship Ubuntu 21.10 - 5.13.0-20-generic - GNOME Shell 40.5
MGLRU Kernel Tests 2 Systems - 55 Benchmark Results	2 x AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship Ubuntu 21.10 - 5.16.0-rc8-mglru-pts - GNOME Shell 40.5
new tests extra cpus Featured Processor Comparison	Intel Xeon Gold 6338 - Supermicro X12SPO-NTF v2.00 - 8 x 64 GB DDR4-3200MT AlmaLinux 9.1 - 5.14.0-162.12.1.el9_1.x86_64 - GCC 11.3.1 20220421
new tests extra cpus 4 Systems - 215 Benchmark Results	AMD EPYC 7343 16-Core - Supermicro H12SSL-i v1.02 - 8 x 64 GB DDR4-3200MT AlmaLinux 9.1 - 5.14.0-162.12.1.el9_1.x86_64 - GCC 11.3.1 20220421
epyc-march 4 Systems - 290 Benchmark Results	2 x AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship Ubuntu 20.04 - 5.8.0-44-generic - X Server 1.20.8
AMD EPYC 9554/9654 Genoa Linux Review Benchmarks 20 Systems - 199 Benchmark Results	AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 22.10 - 6.0.0-060000rc3daily20220904-generic - GNOME Shell

NWChem

Project Site

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

NWChem 7.0.2

Input: C240 Buckyball

Does It Scale Well With Increasing Cores?

Tested CPU Architectures

Recent Test Results

Most Popular Test Results