MKL + Intel MPI with OpenMP

[ribx]

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

[Urban Borštnik]

Hi,

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

Regards,
Urban.

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[ribx]

Forget all what I said about the performance! MKL is a bit fast than netlib. Read out the wrong timing values.

[raf...@simulux.us.es]

Dear Sir,
I plan to try using MKL + openmpi + openmp next week. Could you share your arch file?

Thanks a lot.

Rafael R. Pappalardo

[ribx]

I can give it to you next week, on wendesday.

regards
ribx

[raf...@simulux.us.es]

Hello again,
I apologize for the insistence.
Did you post your arch file?

Thanks in advance.

[Alin M Elena]

Hola Rafael,

 

is relative simple what you want...

build on arch/Linux-x86-64-intel.psmp

all you nee to is to change the acml linking to mkl...

Maybe you want to change MKL too.

 

 

Alin

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Without Questions there are no Answers!

______________________________________________________________________

Alin Marin ELENA

Advanced Molecular Simulation Research Laboratory

School of Physics, University College Dublin

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Ardionsamblú Móilíneach Saotharlann Taighde

Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath

 

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[Vijay Amirtharaj A]

Follow this link

http://hpc.xrqtc.org/index.php/articles-tutorials/192-how-to-build-cp2k-with-intel-compiler-121-openmpi-143-and-infiniband-support

It will work, it works for me.

Thanks,
Vijay

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[raf...@simulux.us.es]

Dear Vijay,
are you sure the link below is correct? I see no indication of OpenMP.

Thanks a lot for the help.

Rafael

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