Regression testing CP2K 2.6.0

Justin Oelgoetz joel... at
Sat Feb 21 07:00:13 UTC 2015


I hadn't heard anything so I thought I'd restate and bump this request

I'm in the process of trying to produce a reasonably optimized cp2k binary
for  STAMPEDE which will hopefully make some use the Intel Xeon Phi
hardware on the machine.  As part of this I need a good baseline set of
compilation options I can compare my changes to.

My initial binary, compiled with the intel compiler & mkl fails roughly 70
regression tests when compared to the Linux binary
(cp2k-2.6.0-Linux-x86_64.sopt) which is distributed on the sourceforge
site.  I then created a binary with the gnu compiler and mol which also
failed the same tests.  I've played with compiler options and have gotten
that number down to 15.  Some of these 15 are quite large (some as large as

To resolve the last 15, I really need to know how the binary being
distributed is compiled.  Is it compiled with the
"Linux-x86-64-gfortran-regtest.ssmp" arch files in the distribution?  If
so, can anyone shed any light on how the libraries cp2k depends on (fftw3,
lapack, blas, libxc, libint) are compiled or where they are drawn from?  If
it is another set of compilations options, knowing those would be very
useful.  Can anyone out there help me?

Justin Oelgoetz

Justin Oelgoetz
joel... at

On Sat, Jan 17, 2015 at 9:52 PM, Justin Oelgoetz <joel... at>

> All,
> I'm in the process of testing an installation using the regression tests
> provided as part of the source distribution.  I have a handful which are
> giving wrong results (versus the precompiled binary,
> cp2k-2.6.0-Linux-x86_64.sopt).  I'd like to trace what compilation
> flags/libraries cause the larger differences.  Would any of you developed
> be able to tell me what compiler options were used to compile cp2k 2.6.0
> and information about its dependent libraries (compilation flags, and
> versions for libint, libxc, etc).
> Thanks,
> Justin
> --
> Justin Oelgoetz, Ph.D.
> Associate Professor & Interim Chair
> Department of Physics and Astronomy
> XSEDE Campus Champion
> Austin Peay State University
> PO Box 4608
> Clarksville, TN 37044
> Office: SSC: B321
> Phone: (931)221-6158
> Fax:   (931)221-6129
> oelg... at
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