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

17 Minutes, 28 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/nwchem2020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.042021.052021.062021.072021.082021.092021.1030060090012001500
* 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 17 October 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 342 public results since 3 February 2021 with the latest data as of 16 October 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)
98th
13
1647 +/- 26
87th
18
1866 +/- 42
79th
9
2000 +/- 36
Mid-Tier
75th
> 2059
75th
15
2075 +/- 91
73rd
12
2109 +/- 62
65th
7
2178 +/- 15
62nd
5
2222 +/- 4
60th
5
2254 +/- 16
58th
14
2312 +/- 137
Median
50th
2636
49th
4
2656 +/- 16
46th
5
2724 +/- 16
43rd
9
2918 +/- 41
38th
9
3055 +/- 46
33rd
10
3197 +/- 134
30th
5
3655 +/- 3
29th
4
3670 +/- 31
28th
5
3684 +/- 12
27th
6
3862 +/- 9
Low-Tier
25th
> 3964
25th
3
4017 +/- 59
21st
5
4720 +/- 23
20th
3
4941 +/- 34
19th
3
4997 +/- 14
17th
6
5198 +/- 33
15th
3
5521 +/- 99
12th
8
5951 +/- 283
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 Buckyball342 Results Range From 1626 To 20814 Seconds1626201023942778316235463930431446985082546658506234661870027386777081548538892293069690100741045810842112261161011994123781276213146135301391414298146821506615450158341621816602169861737017754181381852218906192901967420058204422082620406080100

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: 47.01 / 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 Buckyball16243248641281.34232.68464.02695.36926.7115

Recent Test Results

OpenBenchmarking.org Results Compare

8 Systems - 364 Benchmark Results

AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 21.10 - 5.13.0-19-generic - GNOME Shell 40.5

3 Systems - 326 Benchmark Results

AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 21.10 - 5.13.0-19-generic - GNOME Shell 40.5

4 Systems - 318 Benchmark Results

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

Ubuntu 21.10 - 5.13.0-19-generic - GNOME Shell 40.5

1 System - 28 Benchmark Results

Intel Atom C3958 - American Megatrends 5.13 - Intel Device 1980

Ubuntu 16.04 - 4.4.0-116-generic - GCC 5.4.0 20160609 + Clang 3.8.0-2ubuntu4

1 System - 28 Benchmark Results

Intel Atom C3958 - American Megatrends 5.13 - Intel Device 1980

Ubuntu 16.04 - 4.4.0-116-generic - GCC 5.4.0 20160609 + Clang 3.8.0-2ubuntu4

1 System - 102 Benchmark Results

Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Altra PCI Root Complex A

Ubuntu 21.04 - 5.11.0-25-generic - 1.0.2

11 Systems - 260 Benchmark Results

2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

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

10 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

7 Systems - 102 Benchmark Results

AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship

CentOS Stream 8 - 4.18.0-310.el8.x86_64 - GNOME Shell 3.32.2

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

5 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

4 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

3 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

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

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

Most Popular Test Results

OpenBenchmarking.org Results Compare

26 Systems - 438 Benchmark Results

2 x AMD EPYC 7F72 24-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

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

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

5 Systems - 62 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

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 - 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

15 Systems - 407 Benchmark Results

AMD EPYC 7272 12-Core - ASRockRack EPYCD8 - AMD Starship

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

5 Systems - 259 Benchmark Results

2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

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

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

24 Systems - 333 Benchmark Results

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

25 Systems - 438 Benchmark Results

Intel Xeon Gold 6258R - GIGABYTE MD61-SC2-00 v01000100 - Intel Sky Lake-E DMI3 Registers

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

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

6 Systems - 102 Benchmark Results

AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship

Debian 10 - 4.19.0-17-amd64 - GNOME Shell 3.30.2

2 Systems - 204 Benchmark Results

2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

Ubuntu 21.04 - 5.11.0-17-generic - GNOME Shell 3.38.4

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

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

Find More Test Results