[CP2K:4492] building hybrid MPI+OpenMP

Steve Schmerler elco... at gmail.com
Thu Jul 18 13:45:17 UTC 2013

On Jul 15 09:45 +0100, Iain Bethune wrote:
> Hi Steve,

[Sorry for the delayed response.]
> Try rebuilding without using the -heap-arrays 64 flag, as I have found problems with this in combination with OpenMP before (but not yet got to the root cause).  Let me know if it helps or not!

No, unfortunately not. It only prevents the output to hang in the one
case mentioned and instead shows the same MKL error, just like all other
cases. Even with a very reduced arch file (no FFTW, no fancy compiler
flags), I get the same errors:

CC       = cc
CPP      = 
FC       = mpiifort
LD       = mpiifort
AR       = ar -r
FCFLAGS  = $(DFLAGS) -O2 -free -fpp -openmp
FCFLAGS2 = $(DFLAGS)  -O1 -free
LIBS     = -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64 \
           -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -liomp5 

I'm out of ideas right now. Luckily, the MPI-only version is fast enough
for our systems at the moment on the number of cores where it scales. 


Steve Schmerler
Institut f�r Theoretische Physik
TU Freiberg, Germany

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