[CP2K:6147] Re: Regression testing CP2K 2.6.0

[Justin Oelgoetz]

Matthias,

Thank you very much for the information - it certainly gives me a place to
start.

Thanks again,

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 apsu.edu
http://www.apsu.edu/oelgoetzj


On Sat, Feb 21, 2015 at 11:38 AM, Matthias Krack <matthia... at psi.ch>
wrote:

> Dear Justin,
>
> the precompiled CP2K binaries
> <http://sourceforge.net/projects/cp2k/files/precompiled/> are compiled
> using the corresponding arch files Linux-x86-64-gfortran-static.sopt
> <http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/arch/Linux-x86-64-gfortran-static.sopt>
> and Linux-x86-64-gfortran-static.ssmp
> <http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/arch/Linux-x86-64-gfortran-static.ssmp>
> (GNU compiler 4.9 and MPICH 3.1.2). The libs have been downloaded as source
> code and compiled as follows:
>
>    - blas/lapack 3.5.0: gcc/gfortram -O1 -fno-omit-frame-pointer -g
>    -mtune=generic (change  -O1 to -O0 for NOOPT)
>    - blacs/scalapack 2.0.2: mpicc/mpif90 -O1 -fno-omit-frame-pointer -g
>    -mtune=generic (change -O1 to -O0 for NOOPT)
>    - fftw 3.3: ./configure FFLAGS="-O1 -fno-omit-frame-pointer -g
>    -mtune=generic" CFLAGS="-O1 -fno-omit-frame-pointer -g -mtune=generic"
>    --prefix=$PREFIX --libdir=$PREFIX/lib64 --enable-shared --enable-static
>    --enable-threads --enable-mpi
>    - libint 1.1.4: ./configure --prefix=$PREFIX --libdir=$PREFIX/lib64
>    FFLAGS="-O1 -fno-omit-frame-pointer -g -mtune=generic" --with-cc="$CC"
>    --with-cc-optflags="-O1 -fno-omit-frame-pointer -g -mtune=generic"
>    --with-cxx="$CXX" --with-cxx-optflags="-O1 -fno-omit-frame-pointer -g
>    -mtune=generic"
>    - libxc 2.2.0: ./configure FCCPP=cpp --prefix=${PREFIX}
>    --libdir=${PREFIX}/lib64 CFLAGS="-O1 -fno-omit-frame-pointer -g
>    -mtune=generic" FCFLAGS="-O1 -fno-omit-frame-pointer -g -mtune=generic
>
> HTH,
>
> Matthias
>
> On Saturday, 21 February 2015 08:00:16 UTC+1, Justin Oelgoetz wrote:
>>
>> All,
>>
>> I hadn't heard anything so I thought I'd restate and bump this request
>> again.
>>
>> 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
>> 1E-2).
>>
>> 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
>> joe... at gmail.com
>>
>> On Sat, Jan 17, 2015 at 9:52 PM, Justin Oelgoetz <joe... at gmail.com>
>> wrote:
>>
>>> 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
>>> oel... at apsu.edu
>>> http://www.apsu.edu/oelgoetzj
>>>
>>
>>  --
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