OpenBLAS not working with cp2k?
sassy... at sassy.formativ.net
Thu Nov 9 00:47:15 CET 2017
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 ???
#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
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