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

19 Minutes, 15 Seconds

Average Run Time

3 Hours, 27 Minutes, 55 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/nwchem2020.042020.062020.082020.102020.122021.022021.042021.062021.082021.102021.122022.022022.042022.062022.082022.102022.122023.022023.042023.062023.082023.102023.122024.022024.042024.062024.082024.1017003400510068008500
* 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 updated weekly as of 9 October 2024.

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 1,132 public results since 3 February 2021 with the latest data as of 7 October 2024.

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)
99th
17
1250 +/- 138
98th
3
1306 +/- 24
97th
6
1318 +/- 13
95th
10
1387 +/- 22
93rd
13
1450 +/- 6
92nd
12
1474 +/- 185
92nd
37
1494 +/- 91
91st
17
1518 +/- 79
89th
7
1564 +/- 4
88th
10
1565 +/- 99
88th
16
1569 +/- 219
83rd
17
1645 +/- 55
83rd
9
1682 +/- 37
79th
41
1778 +/- 100
Mid-Tier
75th
> 1834
73rd
13
1852 +/- 20
69th
8
1893 +/- 128
69th
5
1901 +/- 102
67th
35
1957 +/- 113
60th
6
2062 +/- 105
59th
18
2089 +/- 88
58th
8
2100 +/- 144
57th
23
2141 +/- 87
55th
21
2160 +/- 154
55th
14
2163 +/- 100
Median
50th
2221
50th
5
2222 +/- 4
49th
4
2242 +/- 3
49th
7
2246 +/- 106
48th
5
2254 +/- 16
46th
14
2301 +/- 43
45th
14
2312 +/- 137
44th
19
2344 +/- 163
43rd
4
2413 +/- 62
40th
5
2533 +/- 18
38th
4
2589 +/- 123
37th
4
2656 +/- 16
37th
12
2664 +/- 112
36th
4
2695 +/- 229
35th
5
2724 +/- 16
35th
4
2796 +/- 84
32nd
8
2939 +/- 103
31st
3
3019 +/- 16
29th
25
3142 +/- 192
27th
4
3274 +/- 170
26th
17
3316 +/- 193
26th
20
3337 +/- 305
Low-Tier
25th
> 3453
23rd
4
3599 +/- 211
22nd
5
3655 +/- 3
22nd
4
3670 +/- 31
22nd
5
3684 +/- 12
21st
4
3747 +/- 140
18th
10
4005 +/- 184
17th
3
4073 +/- 189
17th
5
4171 +/- 215
15th
4
4440 +/- 193
14th
5
4720 +/- 23
14th
3
4755 +/- 9
13th
3
4941 +/- 34
12th
5
5134 +/- 187
12th
3
5151 +/- 115
10th
4
5221 +/- 101
10th
3
5232 +/- 292
10th
6
5251 +/- 310
10th
8
5273 +/- 141
9th
8
5483 +/- 182
9th
7
5568 +/- 184
7th
18
5725 +/- 840
7th
3
5900 +/- 185
6th
8
5951 +/- 283
5th
6
6346 +/- 563
5th
5
6686 +/- 21
4th
5
7074 +/- 41
3rd
3
7959 +/- 28
2nd
5
8876 +/- 72
2nd
4
11684 +/- 105
1st
3
15862 +/- 13
1st
5
19626 +/- 60
OpenBenchmarking.orgDistribution Of Public Results - Input: C240 Buckyball1106 Results Range From 996 To 20814 Seconds99613931790218725842981337837754172456949665363576061576554695173487745814285398936933397301012710524109211131811715121121250912906133031370014097144941489115288156851608216479168761727317670180671846418861192581965520052204492084660120180240300

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: 17 / Avg: 46.33 / Max: 157

Does It Scale Well With Increasing Cores?

No, based on the automated analysis of the collected public benchmark data, this test / test settings does not 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.

AMDIntelOpenBenchmarking.orgRelative Core Scaling To BaseNWChem CPU Core ScalingInput: C240 Buckyball121624324864961282.074.146.218.2810.35

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
ARMv8 Neoverse-N1, ARMv8 Neoverse-N1 128-Core, ARMv8 Neoverse-V1, ARMv8 Neoverse-V2, ARMv8 Neoverse-V2 72-Core, 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, AmpereOne 128-Core, AmpereOne 160-Core, AmpereOne 192-Core, AmpereOne 32-Core, AmpereOne 64-Core, AmpereOne 72-Core, AmpereOne 96-Core

Recent Test Results

OpenBenchmarking.org Results Compare

1 System - 336 Benchmark Results

AmpereOne - Supermicro ARS-211M-NR R13SPD v1.02 - Ampere Computing LLC Device e208

Ubuntu 24.04 - 6.8.0-39-generic-64k - GCC 13.2.0

4 Systems - 1 Benchmark Result

AMD Ryzen 9 9950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8

Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0

1 System - 102 Benchmark Results

AMD Ryzen 9 9950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8

Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0

1 System - 57 Benchmark Results

AMD Ryzen 9 7950X3D 16-Core - ASUS TUF GAMING X670E-PLUS WIFI - AMD Device 14d8

Ubuntu 22.04 - 6.5.0-44-generic - GNOME Shell 42.9

1 System - 60 Benchmark Results

AMD Ryzen Threadripper PRO 5975WX 32-Cores - Supermicro M12SWA-TF v1.01 - AMD Starship

Ubuntu 22.04 - 6.5.0-41-generic - GNOME Shell 42.9

1 System - 57 Benchmark Results

AMD Ryzen 9 3900XT 12-Core - ASUS PRIME X570-P - AMD Starship

Ubuntu 22.04 - 6.5.0-41-generic - Xfce 4.16

22 Systems - 263 Benchmark Results

2 x AMD EPYC 9754 128-Core - AMD Titanite_4G - AMD Device 14a4

Ubuntu 24.04 - 6.9.0-060900rc3-generic - GCC 13.2.0

6 Systems - 87 Benchmark Results

ARMv8 Neoverse-V1 - Amazon EC2 m7g.16xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1025-aws - GCC 11.3.0

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