<div dir="ltr"><span style="font-size:13px">Matthias,</span><br style="font-size:13px"><div style="font-size:13px"><br></div><div style="font-size:13px">Thank you very much for the information - it certainly gives me a place to start.</div><div style="font-size:13px"><br></div><div style="font-size:13px">Thanks again,</div><div style="font-size:13px"><br></div><div style="font-size:13px">Justin</div><div class="gmail_extra" style="font-size:13px"><div><span class="im">--<br>Justin Oelgoetz, Ph.D.<br>Associate Professor & Interim Chair<br>Department of Physics and Astronomy<br><br>XSEDE Campus Champion<br><br>Austin Peay State University<br>PO Box 4608<br>Clarksville, TN 37044<br><br>Office: SSC: B321<br><br>Phone: (931)221-6158<br>Fax: (931)221-6129<br></span><a href="mailto:oelg...@apsu.edu" target="_blank">oelg...@apsu.edu</a><br><a href="http://www.apsu.edu/oelgoetzj" target="_blank">http://www.apsu.edu/oelgoetzj</a></div></div><div class="gmail_extra"><div><div class="gmail_signature"><br></div></div> <br><div class="gmail_quote">On Sat, Feb 21, 2015 at 11:38 AM, Matthias Krack <span dir="ltr"><<a href="mailto:matthia...@psi.ch" target="_blank">matthia...@psi.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Justin,<br><br>the <a href="http://sourceforge.net/projects/cp2k/files/precompiled/" target="_blank">precompiled CP2K binaries</a> are compiled using the corresponding arch files <a href="http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/arch/Linux-x86-64-gfortran-static.sopt" target="_blank">Linux-x86-64-gfortran-static.sopt</a> and <a href="http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/arch/Linux-x86-64-gfortran-static.ssmp" target="_blank">Linux-x86-64-gfortran-static.ssmp</a> (GNU compiler 4.9 and MPICH 3.1.2). The libs have been downloaded as source code and compiled as follows:<br><ul><li>blas/lapack 3.5.0: gcc/gfortram -O1 -fno-omit-frame-pointer -g -mtune=generic (change -O1 to -O0 for NOOPT)<br></li><li>blacs/scalapack 2.0.2: mpicc/mpif90 -O1 -fno-omit-frame-pointer -g -mtune=generic (change -O1 to -O0 for NOOPT)<br></li><li>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</li><li>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"</li><li>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</li></ul>HTH,<br><br>Matthias<span class=""><br><br>On Saturday, 21 February 2015 08:00:16 UTC+1, Justin Oelgoetz wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><div dir="ltr">All,<br><br>I hadn't heard anything so I thought I'd restate and bump this request again.<br><br>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. <br><br>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).<br><br>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-<u></u>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? <br><br>Justin Oelgoetz<br></div></span><div><br clear="all"><div><div><br>Justin Oelgoetz<br><a rel="nofollow">joe...@gmail.com</a></div></div> <br><div class="gmail_quote"><span class="">On Sat, Jan 17, 2015 at 9:52 PM, Justin Oelgoetz <span dir="ltr"><<a rel="nofollow">joe...@gmail.com</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span class=""><span style="font-size:13px;font-family:Arial,Helvetica,sans-serif">All,</span><div style="font-size:13px;margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif"><br></div><div style="font-size:13px;margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif">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).<u></u> 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).</div><div style="font-size:13px;margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif"><br></div><div style="font-size:13px;margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif">Thanks,</div><div style="font-size:13px;margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif"><br></div><div style="font-size:13px;margin:0px;padding:0px;border:0px;vertical-align:baseline;font-family:Arial,Helvetica,sans-serif">Justin</div></span><div><div><br><div><div><div><div><span class="">--<br>Justin Oelgoetz, Ph.D.<br>Associate Professor & Interim Chair<br>Department of Physics and Astronomy<br><br>XSEDE Campus Champion<br><br>Austin Peay State University<br>PO Box 4608<br>Clarksville, TN 37044<br><br>Office: SSC: B321<br><br>Phone: (931)221-6158<br>Fax: (931)221-6129<br></span><a rel="nofollow">oel...@apsu.edu</a><br><a href="http://www.apsu.edu/oelgoetzj" rel="nofollow" target="_blank">http://www.apsu.edu/oelgoetzj</a></div></div></div></div></div></div><div><div><div><div> </div></div> </div></div> </div> </blockquote></div><br></div><span class="HOEnZb"><font color="#888888"> </font></span></blockquote></div><span class="HOEnZb"><font color="#888888"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </font></span></blockquote></div><br></div></div>