CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. More details on the CP2K benchmark test cases and details can be found @ https://www.cp2k.org/performance

CP2K Molecular Dynamics 2023.1

Input: Fayalite-FIST

OpenBenchmarking.org metrics for this test profile configuration based on 107 public results since 18 June 2023 with the latest data as of 8 July 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.

Component
Details
Percentile Rank
# Compatible Public Results
Seconds (Average)
2 x AMD EPYC 9554 64-Core
Zen 4 [128 Cores / 256 Threads]
97th
5
68
2 x Intel Xeon Gold 6444Y
Sapphire Rapids [32 Cores / 64 Threads]
96th
4
78
2 x Intel Xeon Platinum 8462Y
Sapphire Rapids [64 Cores / 128 Threads]
90th
4
79
AMD Ryzen 9 7950X 16-Core
Zen 4 [16 Cores / 32 Threads]
86th
4
81 +/- 1
2 x AMD EPYC 9654 96-Core
Zen 4 [192 Cores / 384 Threads]
79th
4
87 +/- 3
2 x AMD EPYC 9684X 96-Core
Zen 4 [192 Cores / 384 Threads]
79th
5
88 +/- 7
Mid-Tier
75th
> 96
2 x AMD EPYC 9754 128-Core
Zen 4 [256 Cores / 512 Threads]
71st
4
99 +/- 3
Intel Core i9-13900K
Raptor Lake [24 Cores / 32 Threads]
68th
3
103 +/- 5
2 x Intel Xeon Platinum 8380
Ice Lake [80 Cores / 160 Threads]
65th
4
105 +/- 1
2 x Intel Xeon Max 9468
Sapphire Rapids [96 Cores / 192 Threads]
65th
4
105 +/- 3
2 x Intel Xeon Platinum 8490H
Sapphire Rapids [120 Cores / 240 Threads]
62nd
5
106 +/- 5
AMD EPYC 9754 128-Core
Zen 4 [128 Cores / 256 Threads]
55th
5
107
Median
50th
108
2 x Intel Xeon Max 9480
Sapphire Rapids [112 Cores / 224 Threads]
44th
5
110 +/- 3
AMD Ryzen Threadripper 3970X 32-Core
Zen 2 [32 Cores / 64 Threads]
35th
4
123
2 x AMD EPYC 7773X 64-Core
Zen 3 [128 Cores / 256 Threads]
35th
7
123 +/- 11
AMD Ryzen Threadripper 3990X 64-Core
Zen 2 [64 Cores / 128 Threads]
27th
3
154 +/- 2
Low-Tier
25th
> 161
AMD Ryzen 9 5900HX
Zen 3 [8 Cores / 16 Threads]
24th
4
162 +/- 2
AMD Ryzen 9 3900XT 12-Core
Zen 2 [12 Cores / 24 Threads]
20th
5
171
AMD Ryzen 5 5500U
Zen 2 [6 Cores / 12 Threads]
13th
6
269 +/- 1
AMD Ryzen 5 4500U
Zen 2 [6 Cores / 6 Threads]
4th
4
293 +/- 1
Intel Core i7-1280P
Alder Lake [14 Cores / 20 Threads]
2nd
4
298 +/- 27