OpenBLAS not working with cp2k?

Jörg Saßmannshausen sassy... at
Wed Nov 8 23:47:15 UTC 2017

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:


Program received signal SIGSEGV: Segmentation fault - invalid memory 

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/
#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


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