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

16 Minutes, 36 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


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsNWChem Popularity Statisticspts/nwchem2020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.042021.052021.062021.072004006008001000
* 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 31 July 2021.

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 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)
86th
18
1866 +/- 42
77th
9
2000 +/- 36
Mid-Tier
75th
> 2036
71st
12
2109 +/- 62
70th
5
2136 +/- 17
65th
7
2178 +/- 15
62nd
5
2222 +/- 4
60th
5
2254 +/- 16
52nd
4
2656 +/- 16
Median
50th
2683
48th
5
2724 +/- 16
45th
9
2918 +/- 41
40th
9
3055 +/- 46
34th
10
3197 +/- 134
31st
5
3655 +/- 3
31st
4
3670 +/- 31
29th
5
3684 +/- 12
28th
6
3862 +/- 9
26th
3
4017 +/- 59
Low-Tier
25th
> 4051
21st
5
4720 +/- 23
20th
3
4941 +/- 34
19th
3
4997 +/- 14
16th
6
5198 +/- 33
15th
3
5521 +/- 99
12th
4
5688 +/- 26
9th
5
6686 +/- 21
7th
5
7074 +/- 41
6th
3
7959 +/- 28
4th
5
8876 +/- 72
3rd
3
15862 +/- 13
2nd
5
19626 +/- 60
OpenBenchmarking.orgDistribution Of Public Results - Input: C240 Buckyball313 Results Range From 1626 To 20814 Seconds162620102394277831623546393043144698508254665850623466187002738677708154853889229306969010074104581084211226116101199412378127621314613530139141429814682150661545015834162181660216986173701775418138185221890619290196742005820442208261632486480

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.

OpenBenchmarking.orgMinutesTime Required To Complete BenchmarkInput: C240 BuckyballRun-Time306090120150Min: 1 / Avg: 46.97 / Max: 165

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 Buckyball16243248641281.35352.7074.06055.4146.7675

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