[CP2K:9333] 4.1 pre-compiled binary very slow?

[Krack Matthias (PSI)]

Hi

The pre-compiled CP2K binaries including all the linked in libraries were compiled without any architecture specific optimisations which allows running them on most Linux boxes. The price to pay for that compatibility is an inferior performance. These binaries are provided primarily for testing but not production purposes.
Moreover, depending on the case, a larger number of threads does not result necessarily in any speed-up and 16 threads may run slower than 4 threads.

Matthias

Am 29.08.2017 um 21:35 schrieb Faraz H <fa... at squashclub.org<mailto:fa... at squashclub.org>>:

I am comparing the pre-compiled binary, cp2k-4.1-Linux-x86_64.ssmp with a version that was compiled with Intel 2015 compiler. The pre-compiled one seems to take 3-4X as long per iteration. I did the whole export OMP_NUM_THREADS and a top does show the cpu usage go to 1600% ( the machine has 16 cpus ).

Is it a known issue that the pre-compiled binary will be this much slower? Or is there likely something else going on?

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