MKL + Intel MPI with OpenMP

ribx robin.... at gmail.com
Wed Jun 13 10:24:51 CEST 2012


Hello CP2K Community!

I am trying since days to get cp2k with MKL and Intel MPI up and running 
with OpenMP parallelization.

Its compiling, but my reference Benchmark "H2O-x.inp" does not converge. I 
guessed that its something with Intel MPI being not thread safe, but now it 
turned out, that its MKL. I have successfully netlib.org running and 
converging.

Another thing that irritates me is, that the pure MPI version with MKL is 
_way_ slower than the netlib.org versions of BLAS (13x). Does anyone 
observe this, too?

Btw, I am using the newest MKL, 10.3.10, is this a mistake?

best regards
ribx
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