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

16 November 2024

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

17 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

* 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 20 December 2024.

Revision History

pts/nwchem-1.2.0 [View Source] Sat, 16 Nov 2024 11:00:55 GMT
Update against NWChem 7.2.3 to fix building on newer compilers/distros.

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 7.2.3

Input: C240 Buckyball

OpenBenchmarking.org metrics for this test profile configuration based on 35 public results since 16 November 2024 with the latest data as of 29 November 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)

ARMv8 Neoverse-V2 72-Core

95th

1236 ^{+/- 21}

AMD EPYC 9575F 64-Core

86th

1274 ^{+/- 28}

Mid-Tier

75th

> 1355

AMD EPYC 9655P 96-Core

52nd

1366 ^{+/- 11}

Median

50th

1369

AMD Ryzen Threadripper 7980X 64-Cores

26th

1451 ^{+/- 7}

Low-Tier

25th

> 1452

ARMv8 Neoverse-N1 128-Core

15th

2671 ^{+/- 23}

Intel Core i9-14900K

3rd

3504 ^{+/- 211}

Detailed Performance Overview

Based on OpenBenchmarking.org data, the selected test / test configuration (NWChem 7.2.3 - Input: C240 Buckyball) has an average run-time of 29 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.

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 128-Core, ARMv8 Neoverse-V2 72-Core

DDR5 Memory Cooling Performance For AMD EPYC Turin 2 Systems - 66 Benchmark Results	AMD EPYC 9655P 96-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.12.0-rc7-linux-pm-next-phx - GNOME Shell 47.0
aaa 3 Systems - 17 Benchmark Results	AMD Ryzen 7 7840HS - Framework Laptop 16 - AMD Device 14e8 Ubuntu 24.04 - 6.8.0-48-generic - GNOME Shell 46.0
ddddd 3 Systems - 53 Benchmark Results	AMD Ryzen Threadripper 7980X 64-Cores - System76 Thelio Major - AMD Device 14a4 Ubuntu 24.04 - 6.8.0-48-generic - GNOME Shell 46.0
ddddd 3 Systems - 14 Benchmark Results	Intel Core i9-14900K - ASUS PRIME Z790-P WIFI - Intel Raptor Lake-S PCH Ubuntu 24.04 - 6.10.0-061000rc6daily20240706-generic - GNOME Shell 46.0
dff 2 Systems - 17 Benchmark Results	ARMv8 Neoverse-N1 - System76 Thelio Astra - Ampere Computing LLC Altra PCI Root Complex A Ubuntu 24.04 - 6.8.0-48-generic-64k - GNOME Shell 46.0
nvidia grace rustls 3 Systems - 19 Benchmark Results	ARMv8 Neoverse-V2 - Pegatron JIMBO P4352 - 1 x 480GB LPDDR5-6400MT Ubuntu 24.04 - 6.8.0-48-generic-64k - GCC 13.2.0 + Clang 18.1.3 + CUDA 11.8
x3d t 1 System - 9 Benchmark Results	AMD Ryzen 7 9800X3D 8-Core - ASRock X870E Taichi - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
rustls epyc 4 Systems - 18 Benchmark Results	AMD EPYC 9655P 96-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.12.0-rc7-phx - GNOME Shell 47.0
saturday tests 3 Systems - 16 Benchmark Results	AMD Ryzen 7 9800X3D 8-Core - ASRock X870E Taichi - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
AMD 5th Gen EPYC Turin CPUs vs. Intel Xeon 6980P Benchmarks 10 Systems - 145 Benchmark Results	2 x AMD EPYC 9755 128-Core - AMD VOLCANO - AMD Device 153a Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0
AmpereOne At 72 Cores 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
nwchem 9950X 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
Ryzen 9 9950X Memory Performance 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
a 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
b 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

saturday tests 3 Systems - 16 Benchmark Results	AMD Ryzen 7 9800X3D 8-Core - ASRock X870E Taichi - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
rustls epyc 4 Systems - 18 Benchmark Results	AMD EPYC 9655P 96-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.12.0-rc7-phx - GNOME Shell 47.0
nvidia grace rustls 3 Systems - 19 Benchmark Results	ARMv8 Neoverse-V2 - Pegatron JIMBO P4352 - 1 x 480GB LPDDR5-6400MT Ubuntu 24.04 - 6.8.0-48-generic-64k - GCC 13.2.0 + Clang 18.1.3 + CUDA 11.8
DDR5 Memory Cooling Performance For AMD EPYC Turin 2 Systems - 66 Benchmark Results	AMD EPYC 9655P 96-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.12.0-rc7-linux-pm-next-phx - GNOME Shell 47.0
ddddd 3 Systems - 14 Benchmark Results	Intel Core i9-14900K - ASUS PRIME Z790-P WIFI - Intel Raptor Lake-S PCH Ubuntu 24.04 - 6.10.0-061000rc6daily20240706-generic - GNOME Shell 46.0
dff 2 Systems - 17 Benchmark Results	ARMv8 Neoverse-N1 - System76 Thelio Astra - Ampere Computing LLC Altra PCI Root Complex A Ubuntu 24.04 - 6.8.0-48-generic-64k - GNOME Shell 46.0
ddddd 3 Systems - 53 Benchmark Results	AMD Ryzen Threadripper 7980X 64-Cores - System76 Thelio Major - AMD Device 14a4 Ubuntu 24.04 - 6.8.0-48-generic - GNOME Shell 46.0
aaa 3 Systems - 17 Benchmark Results	AMD Ryzen 7 7840HS - Framework Laptop 16 - AMD Device 14e8 Ubuntu 24.04 - 6.8.0-48-generic - GNOME Shell 46.0
SMCI Server, BIOS Power Profile Testing 12 Systems - 172 Benchmark Results	AMD EPYC 9655P 96-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.12.0-rc7-linux-pm-next-phx - GNOME Shell 47.0
dff 2 Systems - 17 Benchmark Results	ARMv8 Neoverse-N1 - System76 Thelio Astra - Ampere Computing LLC Altra PCI Root Complex A Ubuntu 24.04 - 6.8.0-48-generic-64k - GNOME Shell 46.0
x3d t 1 System - 9 Benchmark Results	AMD Ryzen 7 9800X3D 8-Core - ASRock X870E Taichi - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
AMD EPYC 9575F HPC Tuning Guide Featured Processor Comparison	AMD EPYC 9575F 64-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.12.0-rc7-linux-pm-next-phx - GNOME Shell 47.0
AMD EPYC 9575F HPC Tuning Recommendations Featured Processor Comparison	AMD EPYC 9575F 64-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.12.0-rc7-linux-pm-next-phx - GNOME Shell 47.0