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, 49 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/nwchem2020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.042021.052021.062021.072021.082021.092021.102021.112021.122022.012022.022022.032022.042022.052022.062022.072022.082022.092022.102022.112022.128001600240032004000
* 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 3 December 2022.

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

HPC - High Performance Computing

Molecular Dynamics

Scientific Computing


Performance Metrics

Analyze Test Configuration:

NWChem 7.0.2

Input: C240 Buckyball

OpenBenchmarking.org metrics for this test profile configuration based on 707 public results since 3 February 2021 with the latest data as of 19 November 2022.

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)
97th
8
1449 +/- 8
97th
8
1471 +/- 85
92nd
41
1778 +/- 100
82nd
5
1901 +/- 102
81st
35
1957 +/- 113
Mid-Tier
75th
> 2012
73rd
6
2062 +/- 105
72nd
18
2089 +/- 88
70th
23
2141 +/- 87
67th
21
2160 +/- 154
67th
14
2163 +/- 100
60th
5
2222 +/- 4
59th
7
2246 +/- 106
59th
5
2254 +/- 16
55th
14
2312 +/- 137
53rd
19
2344 +/- 163
52nd
4
2413 +/- 62
Median
50th
2468
46th
4
2589 +/- 123
45th
4
2656 +/- 16
45th
12
2664 +/- 112
44th
4
2695 +/- 229
43rd
5
2724 +/- 16
39th
8
2939 +/- 103
35th
25
3142 +/- 192
31st
4
3274 +/- 170
31st
14
3279 +/- 193
31st
16
3290 +/- 325
28th
5
3655 +/- 3
28th
4
3670 +/- 31
27th
5
3684 +/- 12
Low-Tier
25th
> 3764
23rd
10
4005 +/- 184
22nd
3
4073 +/- 189
22nd
5
4171 +/- 215
18th
5
4720 +/- 23
17th
3
4941 +/- 34
15th
5
5134 +/- 187
15th
3
5151 +/- 115
14th
6
5251 +/- 310
14th
8
5273 +/- 141
12th
7
5568 +/- 184
12th
4
5606 +/- 189
10th
18
5725 +/- 840
9th
3
5900 +/- 185
9th
8
5951 +/- 283
6th
5
6686 +/- 21
5th
5
7074 +/- 41
4th
3
7959 +/- 28
3rd
5
8876 +/- 72
2nd
4
11684 +/- 105
2nd
3
15862 +/- 13
1st
5
19626 +/- 60
OpenBenchmarking.orgDistribution Of Public Results - Input: C240 Buckyball707 Results Range From 1287 To 20814 Seconds1287167820692460285132423633402444154806519755885979637067617152754379348325871691079498988910280106711106211453118441223512626130171340813799141901458114972153631575416145165361692717318177091810018491188821927319664200552044620837306090120150

Based on OpenBenchmarking.org data, the selected test / test configuration (NWChem 7.0.2 - Input: C240 Buckyball) has an average run-time of 51 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: 21 / Avg: 50.89 / 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 Buckyball16243248641281.16442.32883.49324.65765.822

Tested CPU Architectures

This benchmark has been successfully tested on the below mentioned architectures. The CPU architectures listed is where successful OpenBenchmarking.org result uploads occurred, namely for helping to determine if a given test is compatible with various alternative CPU architectures.

CPU Architecture
Kernel Identifier
Verified On
Intel / AMD x86 64-bit
x86_64
(Many Processors)
ARMv8 64-bit
aarch64
Ampere ARMv8 Neoverse-N1 128-Core, Ampere ARMv8 Neoverse-N1 256-Core, Ampere Altra ARMv8 Neoverse-N1 160-Core, Ampere Altra ARMv8 Neoverse-N1 80-Core, Ampere eMAG ARMv8 32-Core

Recent Test Results

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24 Systems - 193 Benchmark Results

AMD EPYC 9554 64-Core - AMD Titanite_4G - AMD Device 14a4

Ubuntu 22.10 - 6.0.0-060000rc3daily20220904-generic - GNOME Shell

5 Systems - 215 Benchmark Results

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CentOS Stream 9 - 5.14.0-183.el9.x86_64 - GNOME Shell 40.10

4 Systems - 215 Benchmark Results

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Ubuntu 22.10 - 6.0.0-060000rc3daily20220904-generic - GNOME Shell

3 Systems - 215 Benchmark Results

2 Systems - 384 Benchmark Results

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Clear Linux OS 37600 - 6.0.7-1207.native - GNOME Shell 43.0

1 System - 384 Benchmark Results

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1 System - 380 Benchmark Results

Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27

Ubuntu 22.10 - 5.19.0-23-generic - GNOME Shell 43.0

1 System - 351 Benchmark Results

Intel Core i5-13600K - ASUS PRIME Z790-P WIFI - Intel Device 7a27

Ubuntu 22.10 - 5.19.0-23-generic - GNOME Shell 43.0

1 System - 351 Benchmark Results

1 System - 353 Benchmark Results

3 Systems - 75 Benchmark Results

AMD Ryzen 9 7950X 16-Core - ASUS ROG CROSSHAIR X670E HERO - AMD Device 14d8

Ubuntu 22.04 - 6.0.0-060000rc1daily20220820-generic - GNOME Shell 42.2

2 Systems - 705 Benchmark Results

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

Ubuntu 22.04 - 5.15.0-47-generic - GNOME Shell 42.4

1 System - 72 Benchmark Results

AMD EPYC 72F3 8-Core - Supermicro H12SSL-i v1.01 - AMD Starship

Ubuntu 22.04 - 5.15.0-41-generic - GNOME Shell 42.2

Most Popular Test Results

OpenBenchmarking.org Results Compare

26 Systems - 438 Benchmark Results

2 x Intel Xeon Gold 5220R - GIGABYTE MD61-SC2-00 v01000100 - Intel Sky Lake-E DMI3 Registers

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

5 Systems - 62 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

5 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

3 Systems - 214 Benchmark Results

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

Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4

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

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

3 Systems - 141 Benchmark Results

2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship

Clear Linux OS 35150 - 5.14.13-1083.native - GNOME Shell 41.0

4 Systems - 141 Benchmark Results

2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship

AlmaLinux 8.4 - 4.18.0-305.el8.x86_64 - GNOME Shell 3.32.2

2 Systems - 140 Benchmark Results

2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship

Ubuntu 21.10 - 5.13.0-20-generic - GNOME Shell 40.5

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

4 Systems - 27 Benchmark Results

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Ubuntu 20.04 - 5.9.0-rc5-14sep-patch - GNOME Shell 3.36.4

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Ubuntu 21.10 - 5.16.0-rc8-mglru-pts - GNOME Shell 40.5

15 Systems - 407 Benchmark Results

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

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