[CP2K-user] {Spam?} [CP2K:12033] Performance of CP2K for MPT vs IntelMPI

Krack Matthias (PSI) matthi... at psi.ch
Mon Aug 5 08:46:07 UTC 2019

Hi Chris

The MPI_startup looks also fine to me at least as far as I can assess it. You can show it to one of your admins who will know if that is the suggested setting for your box.

I don’t think that the FFTW3 installation will affect the scaling assuming that you have installed the lib properly. My point was that MKL provides already a tuned FFTW3 version. Your installation won’t hardly perform better and you spare the local installation of that lib.


From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Christmas Mwk
Sent: Samstag, 3. August 2019 17:36
To: cp2k <cp... at googlegroups.com>
Subject: Re: {Spam?} [CP2K:12033] Performance of CP2K for MPT vs IntelMPI


You can try to launch the jobs with I_MPI_DEBUG=5
I 've tried that and you can find the debug output attached. In the MPI_startup() section it seems that each process is placed correctly on each core and no oversubscription or anything like that is observed. However I'm not sure what the last line means (I_MPI_PIN_MAPPING). Could you please guide me through how to make CP2K with IntelMPI scale across multiple nodes? Or is the performance as expected? I launch the executable by:


export I_MPI_PIN_DOMAIN=core

export I_MPI_DEBUG=5

mpirun -n 144 -ppn 36 -genv I_MPI_DEBUG=5 -genv I_MPI_PIN_DOMAIN=core -genv OMP_NUM_THREADS=1 -print-rank-map /lustre/home/d167/s1887443/scc/cp2k/exe/broadwell-o2-libs/cp2k.psmp -i H2O-64.inp -o out.txt


MKL should include FFTW3 and thus there is no need for a separate installation of that lib.

Will the choice of FFTW3 affect the scaling performance though?

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