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 238 public results since 3 February 2021 with the latest data as of 7 May 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

# Matching Public Results

Seconds (Average)

2 x AMD EPYC 75F3 32-Core

99th

1637 ^{+/- 10}

2 x AMD EPYC 7543 32-Core

94th

1776

2 x AMD EPYC 7513 32-Core

89th

1833 ^{+/- 7}

2 x Intel Xeon Platinum 8380

87th

1843 ^{+/- 24}

2 x AMD EPYC 7763 64-Core

87th

1844 ^{+/- 24}

AMD EPYC 7763 64-Core

83rd

1970 ^{+/- 12}

2 x AMD EPYC 7742 64-Core

81st

1984 ^{+/- 29}

2 x AMD EPYC 7713 64-Core

77th

2060 ^{+/- 21}

AMD Ryzen Threadripper 3990X 64-Core

77th

2077 ^{+/- 19}

Mid-Tier

75th

> 2084

AMD EPYC 7742 64-Core

73rd

2136 ^{+/- 17}

AMD EPYC 7713 64-Core

69th

2175 ^{+/- 17}

AMD EPYC 7662 64-Core

67th

2222 ^{+/- 4}

AMD EPYC 7702 64-Core

65th

2254 ^{+/- 16}

2 x AMD EPYC 7F72 24-Core

63rd

2311 ^{+/- 17}

Ampere Altra ARMv8 Neoverse-N1 160-Core

61st

2526 ^{+/- 26}

2 x AMD EPYC 7601 32-Core

58th

2603 ^{+/- 26}

AMD EPYC 7642 48-Core

56th

2656 ^{+/- 16}

2 x Intel Xeon Platinum 8280

53rd

2689 ^{+/- 14}

AMD EPYC 7552 48-Core

51st

2724 ^{+/- 16}

Median

50th

2850

2 x AMD EPYC 73F3 16-Core

50th

2893 ^{+/- 26}

AMD EPYC 75F3 32-Core

47th

2926 ^{+/- 35}

2 x AMD EPYC 7F52 16-Core

43rd

3148 ^{+/- 20}

AMD EPYC 7543 32-Core

43rd

3151 ^{+/- 3}

AMD EPYC 7532 32-Core

37th

3655 ^{+/- 3}

AMD EPYC 7542 32-Core

37th

3670 ^{+/- 31}

AMD EPYC 7502P 32-Core

35th

3684 ^{+/- 12}

AMD EPYC 74F3 24-Core

34th

3865 ^{+/- 8}

2 x Intel Xeon Gold 5220R

29th

4269 ^{+/- 24}

AMD EPYC 7402P 24-Core

26th

4720 ^{+/- 23}

Low-Tier

25th

> 4922

Intel Xeon Gold 6258R

25th

4941 ^{+/- 34}

Intel Xeon Platinum 8280

24th

4997 ^{+/- 14}

AMD Ryzen 9 5950X 16-Core

22nd

5051 ^{+/- 40}

AMD EPYC 73F3 16-Core

21st

5206 ^{+/- 28}

AMD Ryzen 9 3950X 16-Core

18th

5630 ^{+/- 12}

AMD EPYC 7F52 16-Core

16th

5688 ^{+/- 26}

AMD Ryzen 9 5900X 12-Core

14th

5987 ^{+/- 25}

AMD EPYC 7302P 16-Core

12th

6686 ^{+/- 21}

AMD EPYC 7282 16-Core

9th

7074 ^{+/- 41}

Intel Xeon Gold 5220R

8th

7959 ^{+/- 28}

AMD EPYC 7272 12-Core

6th

8876 ^{+/- 72}

AMD Ryzen 3 3300X 4-Core

4th

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 49 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.

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
xeon gold may 4 Systems - 132 Benchmark Results	2 x Intel Xeon Gold 5220R - TYAN S7106 - Intel Sky Lake-E DMI3 Registers Ubuntu 20.04 - 5.9.0-050900rc6-generic - GNOME Shell 3.36.4
nwchem icelake 2 Systems - 1 Benchmark Result	2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998 Ubuntu 20.04 - 5.11.0-051100-generic - GNOME Shell 3.36.4
Xeon Platinum 8380 2P 1 System - 732 Benchmark Results	2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998 Ubuntu 20.04 - 5.11.6-051106-generic - GNOME Shell 3.36.4
2021-04-17T23:34:52+00:00 1 System - 42 Benchmark Results	AMD Ryzen 9 5950X 16-Core - ASRock X570M Pro4 - 64GB Ubuntu 20.04.1 LTS - 5.11.14-200.fc33.x86_64 - NVIDIA
moldyn-no-miniFE 1 System - 16 Benchmark Results	AMD Ryzen Threadripper PRO 3945WX 12-Cores - LENOVO 1046 - AMD Starship Ubuntu 20.04 - 5.8.0-49-generic - MATE 1.24.0
AMD EPYC 7003 Linux Benchmarks 26 Systems - 438 Benchmark Results	AMD EPYC 7662 64-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	AMD EPYC 7532 32-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
20210324-scicomp 1 System - 38 Benchmark Results	Intel Core i7-5775C - ASUS Z97I-PLUS - Intel Broadwell-U DMI Ubuntu 20.04 - 5.4.0-67-generic - OpenCL 2.0 beignet 1.3
AMD EPYC 7003 Linux Benchmarks 24 Systems - 333 Benchmark Results	2 x AMD EPYC 7713 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 - 307 Benchmark Results	AMD EPYC 7542 32-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
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 Linux Benchmarks 26 Systems - 438 Benchmark Results	AMD EPYC 75F3 32-Core - AMD DAYTONA_X - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
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
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
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	AMD EPYC 7642 48-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
onerun EPYC data 2 Systems - 255 Benchmark Results	2 x AMD EPYC 7763 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 20.04 - 5.11.6-051106-generic - GNOME Shell 3.36.4
heavy 3 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
aaaltra 1 System - 358 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
EPYC 2021 Benchmarks 15 Systems - 407 Benchmark Results	AMD EPYC 7742 64-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4
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 7003 Linux Benchmarks 24 Systems - 307 Benchmark Results	AMD EPYC 7742 64-Core - ASRockRack EPYCD8 - 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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