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 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.
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.
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.
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.
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 |