NWChem Benchmark - OpenBenchmarking.org

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.

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.

Performance Metrics

NWChem 7.0.2

Input: C240 Buckyball

OpenBenchmarking.org metrics for this test profile configuration based on 313 public results since 3 February 2021 with the latest data as of 23 June 2021.

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 75F3 32-Core

99th

1637 ^{+/- 9}

2 x AMD EPYC 7543 32-Core

95th

1776

2 x AMD EPYC 7643 48-Core

93rd

1827 ^{+/- 3}

2 x AMD EPYC 7513 32-Core

91st

1833 ^{+/- 7}

2 x Intel Xeon Platinum 8380

86th

1860 ^{+/- 23}

2 x AMD EPYC 7763 64-Core

86th

1866 ^{+/- 42}

2 x AMD EPYC 7663 56-Core

80th

1965 ^{+/- 3}

2 x AMD EPYC 7742 64-Core

78th

1984 ^{+/- 29}

AMD EPYC 7763 64-Core

77th

2000 ^{+/- 36}

Mid-Tier

75th

> 2036

AMD Ryzen Threadripper 3990X 64-Core

73rd

2077 ^{+/- 19}

2 x AMD EPYC 7713 64-Core

71st

2109 ^{+/- 62}

AMD EPYC 7742 64-Core

70th

2136 ^{+/- 17}

2 x AMD EPYC 7453 28-Core

70th

2155 ^{+/- 5}

AMD EPYC 7713 64-Core

65th

2178 ^{+/- 15}

2 x AMD EPYC 7443 24-Core

65th

2179 ^{+/- 37}

AMD EPYC 7662 64-Core

62nd

2222 ^{+/- 4}

AMD EPYC 7702 64-Core

60th

2254 ^{+/- 16}

2 x AMD EPYC 7F72 24-Core

58th

2311 ^{+/- 17}

Ampere Altra ARMv8 Neoverse-N1 160-Core

56th

2526 ^{+/- 26}

2 x AMD EPYC 7601 32-Core

54th

2603 ^{+/- 26}

AMD EPYC 7642 48-Core

52nd

2656 ^{+/- 16}

Median

50th

2683

2 x Intel Xeon Platinum 8280

50th

2689 ^{+/- 14}

AMD EPYC 7552 48-Core

48th

2724 ^{+/- 16}

2 x AMD EPYC 73F3 16-Core

47th

2886 ^{+/- 30}

AMD EPYC 75F3 32-Core

45th

2918 ^{+/- 41}

2 x AMD EPYC 7343 16-Core

41st

3025 ^{+/- 19}

Intel Xeon Platinum 8380

40th

3055 ^{+/- 46}

2 x AMD EPYC 7F52 16-Core

36th

3148 ^{+/- 20}

AMD EPYC 7543 32-Core

34th

3197 ^{+/- 134}

AMD EPYC 7532 32-Core

31st

3655 ^{+/- 3}

AMD EPYC 7542 32-Core

31st

3670 ^{+/- 31}

AMD EPYC 7502P 32-Core

29th

3684 ^{+/- 12}

AMD EPYC 74F3 24-Core

28th

3862 ^{+/- 9}

AMD EPYC 7443 24-Core

26th

4017 ^{+/- 59}

Low-Tier

25th

> 4051

2 x Intel Xeon Gold 5220R

24th

4269 ^{+/- 24}

AMD EPYC 7402P 24-Core

21st

4720 ^{+/- 23}

Intel Xeon Gold 6258R

20th

4941 ^{+/- 34}

Intel Xeon Platinum 8280

19th

4997 ^{+/- 14}

AMD Ryzen 9 5950X 16-Core

18th

5051 ^{+/- 40}

AMD EPYC 73F3 16-Core

16th

5198 ^{+/- 33}

AMD EPYC 7343 16-Core

15th

5521 ^{+/- 99}

AMD Ryzen 9 3950X 16-Core

14th

5630 ^{+/- 12}

AMD EPYC 7F52 16-Core

12th

5688 ^{+/- 26}

AMD Ryzen 9 5900X 12-Core

11th

5987 ^{+/- 25}

AMD EPYC 7302P 16-Core

9th

6686 ^{+/- 21}

AMD EPYC 7282 16-Core

7th

7074 ^{+/- 41}

Intel Xeon Gold 5220R

6th

7959 ^{+/- 28}

AMD EPYC 7272 12-Core

4th

8876 ^{+/- 72}

AMD Ryzen 3 3300X 4-Core

3rd

15862 ^{+/- 13}

AMD Ryzen 5 3400G

2nd

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 47 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.

EPYC Tyan Server 7 Systems - 102 Benchmark Results	AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship Clear Linux OS 34770 - 5.12.8-1045.native - GNOME Shell 40.2
EPYC Tyan Server 6 Systems - 102 Benchmark Results	AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship Ubuntu 20.04 - 5.8.0-55-generic - GNOME Shell 3.36.4
EPYC Tyan Server 5 Systems - 102 Benchmark Results	AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship Fedora 34 - 5.12.11-300.fc34.x86_64 - GCC 11.1.1 20210531
EPYC Tyan Server 4 Systems - 102 Benchmark Results	AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship Ubuntu 20.04 - 5.8.0-55-generic - GNOME Shell 3.36.4
EPYC Tyan Server 3 Systems - 102 Benchmark Results	AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship Fedora 34 - 5.12.11-300.fc34.x86_64 - GCC 11.1.1 20210531
EPYC Tyan Server 2 Systems - 102 Benchmark Results	AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship Fedora 34 - 5.12.11-300.fc34.x86_64 - GCC 11.1.1 20210531
EPYC Tyan Server 1 System - 102 Benchmark Results	AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship Ubuntu 20.04 - 5.8.0-55-generic - GNOME Shell 3.36.4
server-cpus-june-2021 1 System - 372 Benchmark Results	2 x AMD EPYC 7763 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 21.04 - 5.13.0-051300rc4-generic - X Server 1.20.11
single 12 Systems - 214 Benchmark Results	Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998 Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4
server-cpus-june-2021 1 System - 369 Benchmark Results	2 x AMD EPYC 7713 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 21.04 - 5.13.0-051300rc4-generic - X Server 1.20.11
single 4 Systems - 214 Benchmark Results	Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998 Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4
server-cpus-june-2021 3 Systems - 214 Benchmark Results	Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998 Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4

AMD EPYC 7003 Linux Benchmarks 26 Systems - 438 Benchmark Results	AMD EPYC 7532 32-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-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
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
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
EPYC 2021 Benchmarks 15 Systems - 407 Benchmark Results	AMD EPYC 7302P 16-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
server-cpus-june-2021 3 Systems - 214 Benchmark Results	Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998 Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4
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
nwchem 5950X new 3 Systems - 1 Benchmark Result	AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.11.0-051100rc5daily20210129-generic - GNOME Shell 3.38.2
AMD EPYC 7003 Linux Benchmarks 24 Systems - 333 Benchmark Results	AMD EPYC 7542 32-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
7601 2P May 2021 2 Systems - 127 Benchmark Results	2 x AMD EPYC 7601 32-Core - Dell 02MJ3T - AMD 17h Ubuntu 19.10 - 5.9.0-050900rc6daily20200922-generic - GNOME Shell 3.34.1
3950x nwchem 3 Systems - 1 Benchmark Result	AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VII HERO - AMD Starship Ubuntu 20.04 - 5.9.0-050900rc6daily20200922-generic - GNOME Shell 3.36.4
AMD EPYC 7003 Linux Benchmarks 25 Systems - 438 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

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Performance Metrics

NWChem 7.0.2

Input: C240 Buckyball

Does It Scale Well With Increasing Cores?

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