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.
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.
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.
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.
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
10 Systems - 145 Benchmark Results |
2 x Intel Xeon 6980P - Intel AvenueCity v0.01 - Intel Ice Lake IEH Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |