Hi
At a first glance your setup looks fine to me. I don’t understand why it runs so slow. Maybe, you are overcommitting the available resources which often causes a significant slowdown. I suggest to use only one OMP thread per MPI rank. Running your input using an increasing number of CPU cores shows a reasonable scaling up to 64 CPU cores (cp2k v2025.2):
CPU cores (MPI ranks) |
Average time per MD step [sec] |
8 |
78 |
16 |
40 |
32 |
22 |
64 |
14 |
128 |
12 |
Best
Matthias
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