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

14 Minutes, 56 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

5k+ Downloads

Supported Platforms


Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsNWChem Popularity Statisticspts/nwchem2020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.0460120180240300
* 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.
Data current as of Wed, 14 Apr 2021 03:35:59 GMT.

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

Molecular Dynamics

Scientific Computing

HPC - High Performance Computing


Performance Metrics

Analyze Test Configuration:

NWChem 7.0.2

Input: C240 Buckyball

OpenBenchmarking.org metrics for this test profile configuration based on 170 public results since 3 February 2021 with the latest data as of 10 April 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)
87th
3
1976 +/- 3
76th
5
2136 +/- 17
Mid-Tier
75th
> 2155
75th
3
2170 +/- 6
71st
5
2222 +/- 4
68th
5
2254 +/- 16
59th
4
2656 +/- 16
53rd
5
2724 +/- 16
Median
50th
2920
49th
5
2931 +/- 19
41st
5
3655 +/- 3
41st
4
3670 +/- 31
38th
5
3684 +/- 12
31st
5
4720 +/- 23
29th
3
4941 +/- 34
28th
3
4997 +/- 14
Low-Tier
25th
> 5086
20th
4
5688 +/- 26
15th
5
6686 +/- 21
12th
5
7074 +/- 41
11th
3
7959 +/- 28
8th
5
8876 +/- 72
5th
3
15862 +/- 13
3rd
5
19626 +/- 60
OpenBenchmarking.orgDistribution Of Public Results - Input: C240 Buckyball170 Results Range From 1626 To 20814 Seconds16262010239427783162354639304314469850825466585062346618700273867770815485388922930696901007410458108421122611610119941237812762131461353013914142981468215066154501583416218166021698617370177541813818522189061929019674200582044220826714212835

Based on OpenBenchmarking.org data, the selected test / test configuration (NWChem 7.0.2 - Input: C240 Buckyball) has an average run-time of 52 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.

OpenBenchmarking.orgMinutesTime Required To Complete BenchmarkInput: C240 BuckyballRun-Time50100150200250Min: 1 / Avg: 51.38 / Max: 265

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.

OpenBenchmarking.orgRelative Core Scaling To BaseNWChem CPU Core ScalingInput: C240 Buckyball163248641281.743.485.226.968.7

Recent Test Results

OpenBenchmarking.org Results Compare

1 System - 16 Benchmark Results

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Ubuntu 20.04 - 5.8.0-49-generic - MATE 1.24.0

26 Systems - 438 Benchmark Results

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25 Systems - 438 Benchmark Results

2 x AMD EPYC 7F52 16-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4

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

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

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

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

1 System - 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

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

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

3 Systems - 1 Benchmark Result

AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.10 - 5.11.0-051100daily20210228-generic - GNOME Shell 3.38.1

1 System - 19 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

Most Popular Test Results

OpenBenchmarking.org Results Compare

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

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

26 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

25 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

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

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

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

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

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

24 Systems - 307 Benchmark Results

AMD EPYC 7713 64-Core - AMD DAYTONA_X - AMD Starship

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4

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

3 Systems - 1 Benchmark Result

AMD Ryzen Threadripper 3990X 64-Core - System76 Thelio Major - AMD Starship

Pop 20.10 - 5.8.0-7630-generic - GNOME Shell 3.38.2

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