[CP2K:9656] Re: OpenBLAS not working with cp2k?

[Ari Paavo Seitsonen]

Dear Jörg,

  Also I am using the OpenBLAS library, same version as yours (compiled
with gfortran 5.4.0), and I do not have encountered problems.

    Greetings,

       apsi

2017-11-09 11:07 GMT+01:00 Alfio Lazzaro <alfio.... at gmail.com>:

> Dear Jörg,
> we test CP2K against OpenBLAS in our regtests (see
> https://www.cp2k.org/static/regtest/trunk/ethz-s03/
> regtest-ssmp-current.out) by using the CP2K toolchain.
> In particular, I see that we are using openblas-0.2.20 (same as you). I
> see in the toolchain script that we use
>
> make -j $nprocs \
>         USE_THREAD=1 \
>         USE_OPENMP=1 \
>         LIBNAMESUFFIX=omp \
>         CC=$(basename $CC) \
>         FC=$(basename $FC)
>
> I would suggest to try directly the toolchain and see if it works on your
> cluster...
>
> Alfio
>
>
>
> Il giorno giovedì 9 novembre 2017 00:47:26 UTC+1, sassy ha scritto:
>>
>> Dear all
>>
>> I am puzzled: I found a very strange behaviour when I am trying to build
>> cp2k,
>> both the latest release and the previous 4.x one, with OpenBLAS.
>> Compiling and
>> linking is all working fine but when I am running the regtests they
>> almost all
>> crash with this error message:
>>
>> dbcsr_tensor_unittest.out
>>
>> Program received signal SIGSEGV: Segmentation fault - invalid memory
>> reference.
>>
>> Backtrace for this error:
>> #0  0x63d08d in ???
>> #1  0x63c72d in ???
>> #2  0x6b97ef in ???
>>         at /build/glibc-p3Km7c/glibc-2.24/nptl/../sysdeps/unix/sysv/linux/
>>
>> x86_64/sigaction.c:0
>> #3  0x0 in ???
>> EXIT CODE:  139  MEANING:  RUNTIME FAIL
>>
>>
>> Thus, I was using an older ATLAS build to narrow down the problem and loo
>> and
>> behold, now the regtests are working. I am currently trying out the ssmp
>> build
>> as that is for my desktop machine and I reasoned that threading might be
>> better there than MPI.
>> Incidentally, the same problem happens when I am using the 4.x version
>> and
>> OpenMPI. I am using OpenBLAS-0.2.20.
>>
>> Has somebody noticed that before or am I doing something completely wrong
>> on
>> two different clusters?
>> I am using gfortran-6.3.0 for the ssmp build just in case that might be a
>> problem and OpenBLAS was build like that:
>>
>> $ make DYNAMIC_ARCH=1 USE_THREAD=0
>>
>> For ATLAS I am using the serial build as well. I am using the provided
>> Linux-
>> x86-64-gfortran-ssmp makefile, obviously changed the paths to reflect my
>> environment and removed the -static flag.
>>
>> Please let me know if you need more information but I find that strange.
>>
>> All the best from a cold London
>>
>> Jörg
>>
>>
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-- 
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  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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