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

13 Minutes, 33 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 + Recently Updated Test Profile

Supported Platforms


Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsNWChem Popularity Statisticspts/nwchem2020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.0360120180240300
* 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 Fri, 05 Mar 2021 10:38:50 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 67 public results since 3 February 2021 with the latest data as of 2 March 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)
Mid-Tier
75th
> 2508
Median
50th
4300
Low-Tier
25th
> 6676
11th
3
15862 +/- 13
5th
5
19626 +/- 60
OpenBenchmarking.orgDistribution Of Public Results - Input: C240 Buckyball67 Results Range From 1985 To 19685 Seconds198523392693304734013755410944634817517155255879623365876941729576498003835787119065941997731012710481108351118911543118971225112605129591331313667140211437514729150831543715791161451649916853172071756117915182691862318977193311968548121620

Based on OpenBenchmarking.org data, the selected test / test configuration (NWChem 7.0.2 - Input: C240 Buckyball) has an average run-time of 1 hour, 38 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-Time60120180240300Min: 33 / Avg: 97.36 / Max: 328

Recent Test Results

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Most Popular Test Results

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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

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

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1 System - 358 Benchmark Results

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

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

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