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

[Ronald Cohen]

It seems that the gcc -E doesn’t work:

/home/rcohen/CP2K/cp2k/tools/toolchain/install/gcc-8.2.0/bin/gcc -E -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed Jan  9 08:49:48 CET 2019\"" -D__COMPILE_HOST="\"tomcat3\"" -D__COMPILE_REVISION="\"git:89b110c40\"" -D__DATA_DIR="\"/home/rcohen/CP2K/cp2k/data\"" -I/home/rcohen/CP2K/cp2k/src -D__SHORT_FILE__="\"qs_basis_gradient.F\"" -I'/home/rcohen/CP2K/cp2k/src/' qs_basis_gradient.fypped > qs_basis_gradient.f90

It outputs a zero length file:

-rw-r--r--  1 rcohen tomcat   15467 Jan  9 08:49 qs_basis_gradient.fypped
-rw-r--r--  1 rcohen tomcat       0 Jan  9 08:55 qs_basis_gradient.f90

It must work sometimes because some things get built!

Ron

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




> On Jan 8, 2019, at 9:11 PM, Ronald Cohen <reco... at gmail.com> wrote:
> 
> I guess it has failed. It just printed:
> 
>  USE mpi  ! compiler *errors* mean mpi installation and fortran compiler mismatch: see INSTALL (-D__HAS_NO_MPI_MOD)
> 
> 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 <mailto: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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