OpenBLAS not working with cp2k?

Alfio Lazzaro alfio.... at
Thu Nov 9 10:07:00 UTC 2017

Dear Jörg,
we test CP2K against OpenBLAS in our regtests (see 
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 


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 ??? 
> 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: 
> 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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