[CP2K-user] [CP2K:11141] Re: van der Waals regtests fail on Intel KNL, and build glitches

Ronald Cohen reco... at gmail.com
Tue Jan 8 18:58:05 UTC 2019

The Intel PSMP OMP=1 was with 64 MPI processes, and MPI1 was with one process.

The times I quoted before were under:

 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.040    0.040    6.885    6.885

Thank you!


Ron Cohen
reco... at gmail.com <mailto:reco... at gmail.com>
skypename: ronaldcohen
twitter: @recohen3

> On Jan 8, 2019, at 7:41 PM, Alfio Lazzaro <alfio.... at gmail.com> wrote:
> Sorry, I'm confused... In your previous table, I see that you have
> Intel PSMP OMP=1 gives
> 85.1906685165 time 434.5
> In your last table, MPI1OMP1 takes
> Used time                  =                1.739
> Could you compare these two cases? I don't see any reason for such a large difference besides a numerical problem...
> OK, I see that CP2K people will soon have a test based on 18.0.5 and PSMP (see https://github.com/cp2k/cp2k/pull/158/commits/11ad8588ee2cf6bbdbb9dcd78e62a30da96d8c1c ). Let's see if there is something wrong for the compiler, at least on the Xeon. Sorry to repeat myself, the only strategy I see is to have a common baseline...
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