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."


NWChem 7.2.3

Input: C240 Buckyball

OpenBenchmarking.org metrics for this test profile configuration based on 81 public results since 16 November 2024 with the latest data as of 13 February 2025.

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
Details
Percentile Rank
# Compatible Public Results
Seconds (Average)
Zen 5 [64 Cores / 128 Threads]
77th
4
1274 +/- 28
Mid-Tier
75th
> 1297
Zen 5 [256 Cores / 512 Threads]
71st
6
1299 +/- 3
Zen 5 [96 Cores / 192 Threads]
51st
18
1366 +/- 11
Median
50th
1367
Zen 4 [64 Cores / 128 Threads]
29th
3
1451 +/- 7
Low-Tier
25th
> 1482
Raptor Lake [24 Cores / 32 Threads]
4th
3
3504 +/- 211