[CP2K-user] [CP2K:11144] van der Waals regtests fail on Intel KNL, and build glitches

[Ronald Cohen]

Yes, it is set with -j 64!

Ron

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




> On Jan 8, 2019, at 9:08 PM, Anton Kudelin <archm... at gmail.com> wrote:
> 
> Why is the toolchain taking so much time? Did you set -j option? Usually it runs several hours on a multicore workstation.
> 
> On Tuesday, January 8, 2019 at 10:14:40 PM UTC+3, Ronald Cohen wrote:
> 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 <>
> office: 202-478-8937
> skype: ronaldcohen
> twitter: @recohen3
> 
>> On Jan 8, 2019, at 7:58 PM, Ronald Cohen <rec... 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
>> rec... at gmail.com <>
>> skypename: ronaldcohen
>> twitter: @recohen3
>> 
>> 
>> 
>> 
>>> On Jan 8, 2019, at 7:41 PM, Alfio Lazzaro <alfi... 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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>> 
> 
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