[CP2K:3859] MKL + Intel MPI with OpenMP

Urban Borštnik urban.b... at gmail.com
Wed Jun 13 10:30:07 CEST 2012


Hi,

you should use serial MKL if you're not doing so.

Regards,
Urban.

On Wed, 2012-06-13 at 01:24 -0700, ribx wrote:
> 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
> 
> 
> -- 
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To view this discussion on the web visit
> https://groups.google.com/d/msg/cp2k/-/-TldW-k4yyYJ.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k
> +unsub... at googlegroups.com.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.





More information about the CP2K-user mailing list