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 67 public results since 3 February 2021 with the latest data as of 2 March 2021.
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 1 hour, 38 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.
4 Systems - 27 Benchmark Results |
AMD Ryzen 3 3300X 4-Core - MSI B350M GAMING PRO - AMD Starship Ubuntu 20.04 - 5.9.0-rc5-14sep-patch - GNOME Shell 3.36.4 |
3 Systems - 1 Benchmark Result |
AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.11.0-051100daily20210228-generic - GNOME Shell 3.38.1 |
1 System - 19 Benchmark Results |
Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Device e100 Ubuntu 20.04 - 5.11.0-051100-generic-64k - GNOME Shell 3.36.4 |
1 System - 358 Benchmark Results |
Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Device e100 Ubuntu 20.04 - 5.11.0-051100-generic-64k - GNOME Shell 3.36.4 |
5 Systems - 4 Benchmark Results |
AMD Ryzen 5 3400G - ASUS PRIME B450M-A - AMD Raven Ubuntu 19.10 - 5.3.0-46-generic - GNOME Shell 3.34.1 |
3 Systems - 4 Benchmark Results |
AMD Ryzen 5 3400G - ASUS PRIME B450M-A - AMD Raven Ubuntu 19.10 - 5.3.0-46-generic - GNOME Shell 3.34.1 |
3 Systems - 1 Benchmark Result |
AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VII HERO - AMD Starship Ubuntu 20.04 - 5.9.0-050900rc6daily20200922-generic - GNOME Shell 3.36.4 |
3 Systems - 1 Benchmark Result |
AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.11.0-051100rc5daily20210129-generic - GNOME Shell 3.38.2 |
3 Systems - 1 Benchmark Result |
AMD Ryzen Threadripper 3990X 64-Core - System76 Thelio Major - AMD Starship Pop 20.10 - 5.8.0-7630-generic - GNOME Shell 3.38.2 |
3 Systems - 1 Benchmark Result |
AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.11.0-rc4-max-boost-inv-patch - GNOME Shell 3.38.1 |
3 Systems - 1 Benchmark Result |
AMD Ryzen Threadripper 3990X 64-Core - System76 Thelio Major - AMD Starship Pop 20.10 - 5.8.0-7630-generic - GNOME Shell 3.38.2 |
2 Systems - 1 Benchmark Result |
AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.8.0-38-generic - GNOME Shell 3.38.1 |
5 Systems - 4 Benchmark Results |
AMD Ryzen 5 3400G - ASUS PRIME B450M-A - AMD Raven Ubuntu 19.10 - 5.3.0-46-generic - GNOME Shell 3.34.1 |
4 Systems - 27 Benchmark Results |
AMD Ryzen 3 3300X 4-Core - MSI B350M GAMING PRO - AMD Starship Ubuntu 20.04 - 5.9.0-rc5-14sep-patch - GNOME Shell 3.36.4 |
3 Systems - 1 Benchmark Result |
AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VII HERO - AMD Starship Ubuntu 20.04 - 5.9.0-050900rc6daily20200922-generic - GNOME Shell 3.36.4 |
3 Systems - 1 Benchmark Result |
AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.11.0-051100rc5daily20210129-generic - GNOME Shell 3.38.2 |
1 System - 358 Benchmark Results |
Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Device e100 Ubuntu 20.04 - 5.11.0-051100-generic-64k - GNOME Shell 3.36.4 |
3 Systems - 4 Benchmark Results |
AMD Ryzen 5 3400G - ASUS PRIME B450M-A - AMD Raven Ubuntu 19.10 - 5.3.0-46-generic - GNOME Shell 3.34.1 |
3 Systems - 1 Benchmark Result |
AMD Ryzen Threadripper 3990X 64-Core - System76 Thelio Major - AMD Starship Pop 20.10 - 5.8.0-7630-generic - GNOME Shell 3.38.2 |
1 System - 19 Benchmark Results |
Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Device e100 Ubuntu 20.04 - 5.11.0-051100-generic-64k - GNOME Shell 3.36.4 |
3 Systems - 1 Benchmark Result |
AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.11.0-051100daily20210228-generic - GNOME Shell 3.38.1 |
14 Systems - 567 Benchmark Results |
AMD EPYC 7662 64-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4 |
15 Systems - 407 Benchmark Results |
AMD EPYC 7702 64-Core - ASRockRack EPYCD8 - AMD Starship Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4 |
3 Systems - 1 Benchmark Result |
AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.11.0-051100rc5daily20210129-generic - GNOME Shell 3.38.2 |