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, 55 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/nwchem2020.042020.062020.082020.102020.122021.022021.042021.062021.082021.102021.122022.022022.042022.062022.082022.102022.122023.022023.042023.062023.082023.102023.122024.0214002800420056007000
* 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 29 February 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 946 public results since 3 February 2021 with the latest data as of 25 February 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
16
1246 +/- 141
97th
10
1387 +/- 22
95th
12
1450 +/- 6
94th
32
1492 +/- 95
93rd
12
1503 +/- 83
84th
41
1778 +/- 100
79th
6
1849 +/- 117
78th
6
1868 +/- 77
Mid-Tier
75th
> 1882
75th
5
1901 +/- 102
73rd
35
1957 +/- 113
66th
6
2058 +/- 144
65th
6
2062 +/- 105
64th
18
2089 +/- 88
62nd
23
2141 +/- 87
60th
21
2160 +/- 154
60th
14
2163 +/- 100
54th
5
2222 +/- 4
54th
7
2246 +/- 106
53rd
5
2254 +/- 16
51st
14
2312 +/- 137
Median
50th
2314
49th
19
2344 +/- 163
48th
4
2413 +/- 62
44th
4
2589 +/- 123
43rd
4
2656 +/- 16
43rd
12
2664 +/- 112
42nd
4
2695 +/- 229
40th
5
2724 +/- 16
40th
4
2796 +/- 84
37th
8
2939 +/- 103
35th
3
3019 +/- 16
33rd
25
3142 +/- 192
30th
4
3274 +/- 170
30th
17
3316 +/- 193
30th
19
3324 +/- 307
27th
4
3599 +/- 211
26th
5
3655 +/- 3
Low-Tier
25th
> 3661
25th
4
3670 +/- 31
25th
5
3684 +/- 12
25th
4
3747 +/- 140
21st
10
4005 +/- 184
20th
3
4073 +/- 189
20th
5
4171 +/- 215
17th
4
4440 +/- 193
16th
5
4720 +/- 23
16th
3
4755 +/- 9
15th
3
4941 +/- 34
14th
5
5134 +/- 187
14th
3
5151 +/- 115
12th
4
5221 +/- 101
12th
3
5232 +/- 292
12th
6
5251 +/- 310
12th
8
5273 +/- 141
11th
8
5483 +/- 182
10th
7
5568 +/- 184
9th
18
5725 +/- 840
8th
3
5900 +/- 185
7th
8
5951 +/- 283
6th
6
6346 +/- 563
5th
5
6686 +/- 21
4th
5
7074 +/- 41
3rd
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 Buckyball946 Results Range From 996 To 20814 Seconds99613931790218725842981337837754172456949665363576061576554695173487745814285398936933397301012710524109211131811715121121250912906133031370014097144941489115288156851608216479168761727317670180671846418861192581965520052204492084650100150200250

Based on OpenBenchmarking.org data, the selected test / test configuration (NWChem 7.0.2 - Input: C240 Buckyball) has an average run-time of 49 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: 48.59 / 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 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 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

Recent Test Results

OpenBenchmarking.org Results Compare

1 System - 125 Benchmark Results

2 x INTEL XEON PLATINUM 8592+ - Quanta Cloud QuantaGrid D54Q-2U S6Q-MB-MPS - Intel Device 1bce

Ubuntu 23.10 - 6.5.0-17-generic - GCC 13.2.0

2 Systems - 3 Benchmark Results

ARMv8 Neoverse-V2 - Quanta Cloud QuantaGrid S74G-2U 1S7GZ9Z0000 S7G MB - 1 x 480GB DRAM-6400MT

Ubuntu 23.10 - 6.8.0-060800rc3daily20240208-generic-64k - GCC 13.2.0

1 System - 3 Benchmark Results

ARMv8 Neoverse-V2 - Quanta Cloud QuantaGrid S74G-2U 1S7GZ9Z0000 S7G MB - 1 x 480GB DRAM-6400MT

Ubuntu 23.10 - 6.8.0-060800rc3daily20240208-generic-64k - GCC 13.2.0

1 System - 494 Benchmark Results

1 System - 39 Benchmark Results

AMD Ryzen 9 3900X 12-Core - ASUS TUF GAMING X570-PLUS - AMD Starship

Debian 12 - 6.1.0-13-amd64 - X Server 1.21.1.7

2 Systems - 4 Benchmark Results

AMD Ryzen Threadripper PRO 5965WX 24-Cores - ASUS Pro WS WRX80E-SAGE SE WIFI - AMD Starship

Ubuntu 23.10 - 6.5.0-10-generic - GNOME Shell 45.0

2 Systems - 428 Benchmark Results

1 System - 650 Benchmark Results

1 System - 543 Benchmark Results

AMD Ryzen Threadripper PRO 5995WX 64-Cores - ASRock WRX80 Creator - AMD Starship

Ubuntu 22.04 - 6.2.0-33-generic - GNOME Shell 42.9

1 System - 1 Benchmark Result

2 x Intel Xeon E5-2420 v2 - Dell 0JD6X3 - Intel Xeon E7 v2

Ubuntu 22.04 - 6.2.0-31-generic - GNOME Shell 42.9

Find More Test Results