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

1 March 2021

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

17 Minutes, 49 Seconds

Average Run Time

3 Hours, 32 Minutes, 47 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

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 3 December 2022.

Revision History

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 707 public results since 3 February 2021 with the latest data as of 19 November 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

Seconds (Average)

2 x AMD EPYC 9374F 32-Core

100th

1304 ^{+/- 19}

2 x AMD EPYC 9554 64-Core

99th

1326 ^{+/- 17}

2 x AMD EPYC 9654 96-Core

97th

1445 ^{+/- 95}

AMD EPYC 9554 64-Core

97th

1449 ^{+/- 8}

AMD EPYC 9654 96-Core

97th

1471 ^{+/- 85}

2 x AMD EPYC 75F3 32-Core

92nd

1778 ^{+/- 100}

2 x AMD EPYC 7543 32-Core

88th

1841 ^{+/- 97}

2 x AMD EPYC 7513 32-Core

85th

1872 ^{+/- 95}

2 x AMD EPYC 7643 48-Core

82nd

1901 ^{+/- 102}

2 x AMD EPYC 7763 64-Core

81st

1957 ^{+/- 113}

2 x AMD EPYC 7773X 64-Core

80th

1969 ^{+/- 52}

2 x Intel Xeon Platinum 8380

77th

1993 ^{+/- 190}

Mid-Tier

75th

> 2012

2 x AMD EPYC 7663 56-Core

73rd

2062 ^{+/- 105}

2 x AMD EPYC 7742 64-Core

72nd

2089 ^{+/- 88}

2 x AMD EPYC 7713 64-Core

70th

2141 ^{+/- 87}

AMD EPYC 7763 64-Core

67th

2160 ^{+/- 154}

AMD EPYC 7773X 64-Core

67th

2163 ^{+/- 100}

2 x AMD EPYC 7453 28-Core

63rd

2199 ^{+/- 87}

2 x AMD EPYC 7443 24-Core

62nd

2211 ^{+/- 91}

AMD EPYC 7662 64-Core

60th

2222 ^{+/- 4}

2 x Intel Xeon Platinum 8362

60th

2226 ^{+/- 85}

2 x AMD EPYC 74F3 24-Core

59th

2246 ^{+/- 106}

AMD EPYC 7702 64-Core

59th

2254 ^{+/- 16}

AMD Ryzen Threadripper 3990X 64-Core

57th

2286 ^{+/- 286}

2 x AMD EPYC 7F72 24-Core

55th

2311 ^{+/- 17}

AMD EPYC 7742 64-Core

55th

2312 ^{+/- 137}

AMD EPYC 7713 64-Core

53rd

2344 ^{+/- 163}

AMD EPYC 9374F 32-Core

52nd

2413 ^{+/- 62}

Median

50th

2468

Ampere Altra ARMv8 Neoverse-N1 160-Core

50th

2468 ^{+/- 111}

AMD EPYC 7663 56-Core

46th

2589 ^{+/- 123}

AMD EPYC 7642 48-Core

45th

2656 ^{+/- 16}

2 x AMD EPYC 7601 32-Core

45th

2664 ^{+/- 112}

AMD EPYC 7643 48-Core

44th

2695 ^{+/- 229}

Ampere ARMv8 Neoverse-N1 256-Core

44th

2695 ^{+/- 147}

2 x Intel Xeon Platinum 8280

43rd

2705 ^{+/- 44}

Ampere ARMv8 Neoverse-N1 128-Core

43rd

2720 ^{+/- 33}

AMD EPYC 7552 48-Core

43rd

2724 ^{+/- 16}

2 x AMD EPYC 73F3 16-Core

39th

2939 ^{+/- 103}

2 x AMD EPYC 7343 16-Core

37th

3056 ^{+/- 89}

AMD EPYC 75F3 32-Core

35th

3142 ^{+/- 192}

2 x AMD EPYC 7F52 16-Core

34th

3148 ^{+/- 20}

2 x AMD EPYC 7373X 16-Core

34th

3154 ^{+/- 103}

2 x AMD EPYC 7313 16-Core

31st

3274 ^{+/- 170}

AMD EPYC 7543 32-Core

31st

3279 ^{+/- 193}

Intel Xeon Platinum 8380

31st

3290 ^{+/- 325}

AMD EPYC 7532 32-Core

28th

3655 ^{+/- 3}

AMD EPYC 7542 32-Core

28th

3670 ^{+/- 31}

AMD EPYC 7502P 32-Core

27th

3684 ^{+/- 12}

Low-Tier

25th

> 3764

AMD Ryzen Threadripper PRO 5965WX 24-Cores

25th

3810 ^{+/- 102}

AMD EPYC 74F3 24-Core

23rd

4005 ^{+/- 184}

AMD EPYC 7453 28-Core

22nd

4073 ^{+/- 189}

AMD EPYC 7443 24-Core

22nd

4171 ^{+/- 215}

AMD Ryzen 9 7950X 16-Core

21st

4240 ^{+/- 38}

2 x Intel Xeon Gold 5220R

20th

4269 ^{+/- 24}

AMD EPYC 7402P 24-Core

18th

4720 ^{+/- 23}

Intel Xeon Gold 6258R

17th

4941 ^{+/- 34}

Intel Xeon Platinum 8280

15th

5134 ^{+/- 187}

2 x AMD EPYC 72F3 8-Core

15th

5151 ^{+/- 115}

AMD Ryzen 9 5950X 16-Core

14th

5251 ^{+/- 310}

AMD EPYC 73F3 16-Core

14th

5273 ^{+/- 141}

AMD EPYC 7373X 16-Core

12th

5568 ^{+/- 184}

AMD EPYC 7343 16-Core

12th

5606 ^{+/- 189}

AMD Ryzen 9 3950X 16-Core

12th

5630 ^{+/- 12}

Intel Core i9-12900K

10th

5725 ^{+/- 840}

AMD EPYC 7313 16-Core

9th

5900 ^{+/- 185}

AMD EPYC 7F52 16-Core

9th

5951 ^{+/- 283}

AMD Ryzen 9 5900X 12-Core

9th

5987 ^{+/- 25}

AMD EPYC 7302P 16-Core

6th

6686 ^{+/- 21}

AMD EPYC 7282 16-Core

5th

7074 ^{+/- 41}

Intel Xeon Gold 5220R

4th

7959 ^{+/- 28}

AMD EPYC 7272 12-Core

3rd

8876 ^{+/- 72}

Ampere eMAG ARMv8 32-Core

2nd

11684 ^{+/- 105}

AMD Ryzen 3 3300X 4-Core

2nd

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 51 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?

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.

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

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

AMD EPYC 9374F Genoa Zen 4 Linux Performance 24 Systems - 193 Benchmark Results	AMD EPYC 9554 64-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 22.10 - 6.0.0-060000rc3daily20220904-generic - GNOME Shell
Core i9 13900K Linux Distros 5 Systems - 215 Benchmark Results	Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 CentOS Stream 9 - 5.14.0-183.el9.x86_64 - GNOME Shell 40.10
Core i9 13900K Linux Distros 4 Systems - 215 Benchmark Results	Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Clear Linux OS 37600 - 6.0.7-1207.native - GNOME Shell 43.0
AMD EPYC 9554/9654 Genoa Linux Review Benchmarks 20 Systems - 199 Benchmark Results	2 x AMD EPYC 7773X 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 22.10 - 6.0.0-060000rc3daily20220904-generic - GNOME Shell
Core i9 13900K Linux Distros 3 Systems - 215 Benchmark Results
Core i9 13900K Linux Distros 2 Systems - 384 Benchmark Results	Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Clear Linux OS 37600 - 6.0.7-1207.native - GNOME Shell 43.0
Core i9 13900K Linux Distros 1 System - 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
Core i9 13900K Linux Distros 1 System - 380 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
13600k 1 System - 351 Benchmark Results	Intel Core i5-13600K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 22.10 - 5.19.0-23-generic - GNOME Shell 43.0
13600k 1 System - 351 Benchmark Results
13600k 1 System - 353 Benchmark Results
AMD 7950X Linux Memory Tests 3 Systems - 75 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
Ubuntu 22.04 Server Benchmarks 2 Systems - 705 Benchmark Results	2 x AMD EPYC 7713 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 22.04 - 5.15.0-47-generic - GNOME Shell 42.4
Linux 6.0 AMD Threadripper 5965WX Benchmarks Featured Kernel Comparison	5.19.0-051900-generic - 5.19.0-051900daily20220809-generic
AMD EPYC 72F3 AOCL Testing 1 System - 72 Benchmark Results	AMD EPYC 72F3 8-Core - Supermicro H12SSL-i v1.01 - AMD Starship Ubuntu 22.04 - 5.15.0-41-generic - GNOME Shell 42.2

AMD EPYC 7003 Linux Benchmarks 26 Systems - 438 Benchmark Results	2 x Intel Xeon Gold 5220R - GIGABYTE MD61-SC2-00 v01000100 - Intel Sky Lake-E DMI3 Registers Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
EPYC, Xeon, Ampere Altra Benchmarks 5 Systems - 62 Benchmark Results	Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Device e100 Ubuntu 20.04 - 5.11.0-051100-generic-64k - GNOME Shell 3.36.4
Initial Intel Xeon Platinum 8380 2P Benchmarks 5 Systems - 259 Benchmark Results	2 x 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
server-cpus-june-2021 3 Systems - 214 Benchmark Results	2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998 Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4
onerun EPYC data 2 Systems - 255 Benchmark Results	AMD EPYC 75F3 32-Core - AMD DAYTONA_X - AMD Starship Ubuntu 20.04 - 5.11.6-051106-generic - GNOME Shell 3.36.4
heavy 5 Systems - 4 Benchmark Results	AMD Ryzen 5 3400G - ASUS PRIME B450M-A - AMD Raven Ubuntu 19.10 - 5.3.0-46-generic - GNOME Shell 3.34.1
AMD EPYC 7003 EO 2021 Linux Comparison 3 Systems - 141 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 AlmaLinux 8.4 - 4.18.0-305.el8.x86_64 - GNOME Shell 3.32.2
AMD EPYC 7003 EO 2021 Linux Comparison 2 Systems - 140 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
amd-epyc-rome 8 Systems - 364 Benchmark Results	AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship Ubuntu 21.10 - 5.13.0-19-generic - GNOME Shell 40.5
3300X March 4 Systems - 27 Benchmark Results	AMD Ryzen 3 3300X 4-Core - MSI B350M GAMING PRO - AMD Starship Ubuntu 20.04 - 5.9.0-rc5-14sep-patch - GNOME Shell 3.36.4
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
EPYC 2021 Benchmarks 15 Systems - 407 Benchmark Results	AMD EPYC 7642 48-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
AMD EPYC 7003 Linux Benchmarks 25 Systems - 438 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 Linux Benchmarks 24 Systems - 333 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

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