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.ioTest Created
15 April 2020Last Updated
16 November 2024Test Maintainer
Michael LarabelTest Type
ProcessorAverage Install Time
17 Minutes, 58 SecondsAverage Run Time
3 Hours, 27 Minutes, 55 SecondsTest Dependencies
C/C++ Compiler Toolchain + OpenMPI + Fortran + BLAS (Basic Linear Algebra Sub-Routine) + LAPACK (Linear Algebra Pack) + Linear Algebra Pack + Tool Command LanguageAccolades
10k+ Downloads + Recently Updated Test ProfileSupported Platforms
** 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 22 November 2024.
Suites Using This Test
Performance Metrics
Analyze Test Configuration:NWChem 7.0.2
Input: C240 Buckyball
OpenBenchmarking.org metrics for this test profile configuration based on 1,151 public results since 3 February 2021 with the latest data as of 28 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.
Based on OpenBenchmarking.org data, the selected test / test configuration (NWChem 7.0.2 - Input: C240 Buckyball) has an average run-time of 46 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.
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.
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.
Recent Test Results
Compare
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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10 Systems - 145 Benchmark Results |
2 x Intel Xeon 6980P - Intel BIRCHSTREAM - Intel Ice Lake IEH Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
Most Popular Test Results
Compare
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5 Systems - 62 Benchmark Results |
2 x AMD EPYC 75F3 32-Core - AMD DAYTONA_X - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4 |
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2 Systems - 384 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 |
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2 Systems - 705 Benchmark Results |
AMD EPYC 7713 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 22.04 - 5.15.0-47-generic - GNOME Shell 42.4 |
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26 Systems - 438 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 |
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3 Systems - 141 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 |
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18 Systems - 33 Benchmark Results |
AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 23.10 - 6.6.0-rc5-phx - GNOME Shell 45.0 |
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2 Systems - 244 Benchmark Results |
AMD Ryzen 9 7900X 12-Core - ASRockRack B650D4U-2L2T/BCM - AMD Device 14d8 Ubuntu 22.04 - 6.6.0-060600rc1daily20230913-generic - GNOME Shell 42.9 |
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5 Systems - 259 Benchmark Results |
2 x AMD EPYC 7763 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4 |
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2 Systems - 140 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 |
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4 Systems - 141 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 |
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2 Systems - 55 Benchmark Results |
2 x AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship Ubuntu 21.10 - 5.16.0-rc8-mglru-pts - GNOME Shell 40.5 |
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Featured Processor Comparison |
Intel Xeon Gold 6338 - Supermicro X12SPO-NTF v2.00 - 8 x 64 GB DDR4-3200MT AlmaLinux 9.1 - 5.14.0-162.12.1.el9_1.x86_64 - GCC 11.3.1 20220421 |
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4 Systems - 215 Benchmark Results |
AMD EPYC 7343 16-Core - Supermicro H12SSL-i v1.02 - 8 x 64 GB DDR4-3200MT AlmaLinux 9.1 - 5.14.0-162.12.1.el9_1.x86_64 - GCC 11.3.1 20220421 |
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4 Systems - 290 Benchmark Results |
2 x AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship Ubuntu 20.04 - 5.8.0-44-generic - X Server 1.20.8 |
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20 Systems - 199 Benchmark Results |
AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 22.10 - 6.0.0-060000rc3daily20220904-generic - GNOME Shell |