[CP2K-user] [CP2K:21017] Performance degregation for DCDFT starting with CP2K 2024.2

[Ralf Frischmann]

Dear all,

when running a DCDFT calculation with pre-compiled CP2K binaries from 
GitHub, I do observe a significant reduction in overall runtime performance 
when moving from CP2K version 2024.1 to 2024.2 (and versions beyond). 

The increase occurs in ENERGY_FORCE runs only. The crucial spot seems to be 
the execution part AFTER convergence of the gradient response solver "The 
linear solver converged in    7 iterations." 

>From the HFX_MEM_INFO output, it is apparent that version 2024.2 computes a 
somewhat larger number of "sph. DERIV's calculated on the fly" (see 
attached outputs for a 20 water PBC cell), but the difference in my opinion 
is too small to explain the increase in runtime of about 50% for that 
system size. 

For larger system with 32 or 64 H2O molecules, the described runtime 
increase becomes more pronounced, reaching 250% for 64 H2O molecules.

Is that expected/intended behavior?

Any explanation, hint or advice would be greatly appreciated.

Regards,

Ralf







 

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