CP2K build with Intel Compiler and MKL

Ondrej Marsalek ondrej.... at gmail.com
Wed Sep 23 19:23:36 CEST 2009


Dear all,

I have found that my build of CP2K with the Intel Fortran Compiler
10.1.018 and MKL 10.0.4.023 has trouble passing the tests (NaNs appear
and so on). Apparently, it is miscompiled. The same setup has worked
(passed all the tests) about a year. I have only updated CP2K from CVS
and used a recent OpenMPI (1.3.3). I have intentionally kept the
versions the same as before, to have something that is known to work.
I have two questions related to that.

Has anyone else experienced a similar problem?

Does anyone have a tested combination of recent Intel compiler and MKL
versions, perhaps together with an arch file that I could use as
inspiration?

Thanks for any replies,
Ondrej



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