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

Ronald Cohen rco... at carnegiescience.edu
Tue Jan 8 19:14:30 UTC 2019

So I understand ( and have from the beginning) that the PSMP does not give correct answers with the Intel compilers for vdW.
I run Quantum Espresso and ABINIT and other codes using the same compilers and have no problems. I am not sure
I understand what is special about cp2k that makes it sensitive to the compiler.
Anyway, I am still doing the toolchain pure gnu build . It takes days and is still building. I will let you know how that goes.

BTW, the water benchmark (and many hundreds of regtests) work OK with my intel PSMP build. It seems to be mainly a problem with vdW.
But the first cycle works so I don’t understand that either.

Thanks again!

Ronald Cohen
Extreme Materials Initiative
Geophysical Laboratory
Carnegie Institution
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
rco... at carnegiescience.edu <mailto:rco... at carnegiescience.edu>
office: 202-478-8937
skype: ronaldcohen
twitter: @recohen3

> On Jan 8, 2019, at 7:58 PM, Ronald Cohen <reco... at gmail.com> wrote:
> 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
> ---
> 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 <mailto: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 <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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