MKL + Intel MPI with OpenMP
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
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?
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