<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>I have recompiled Wien2K with the 3.174 version of the compiler (Update 3 of this year as I recall). Wien2K works fine. As the intel compiler is at least at update 6, I am curious to know what the problems are in a general sense. Is Intel's compiler becoming unreliable or might there actually be memory allocation related errors in the Wien2K code. I ask as it is not clear to me if the intel compiler will let one run older revisions of the compiler along side newer versions (e.g. if Wien2K requires and older version, does this mean I cannot compile other code with a newer version without reinstalling the compiler? Any idea of what is causing the problems with recent versions of the Intel compiler and has anyone asked Intel about it (as it might be their problem?).</div><div><br></div><div><br></div><div>Thanks,</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>Paul Fons</div><div><br></div><br><div><div>On Nov 24, 2011, at 9:19 AM, Aaron Sutton wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hi,<br>I also tried the -heap-arrays suggestion from intel to no avail. I<br>believe the two packages you've mentioned, including revision 3 of the<br>2011 intel fortran compiler, should be all you need. As for the C<br>compiler, I'm using gcc 4.6.1, which I believe is the standard version<br>on Ubuntu 11.10.<br>----------------------------------------------------------------------------<br>Aaron Sutton<br>Ph.D. Candidate | University of Toronto<br>Office: McLennan MP090 | Phone: +1 416 946 3639<br>Email: <a href="mailto:asutton@physics.utoronto.ca">asutton@physics.utoronto.ca</a><br><br><br><br>2011/11/23 Paul Fons <<a href="mailto:paul-fons@aist.go.jp">paul-fons@aist.go.jp</a>>:<br><blockquote type="cite">I am trying to compile Wien2K as well with the latest intel compilers. At<br></blockquote><blockquote type="cite">first I thought it might be a stack overflow problem (of course limit<br></blockquote><blockquote type="cite">stacksize was set to unlimited) and I tried the suggestion -heap-arrays from<br></blockquote><blockquote type="cite">intel<br></blockquote><blockquote type="cite">(<a href="http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/">http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/</a>)<br></blockquote><blockquote type="cite">but it did not help either.<br></blockquote><blockquote type="cite">Has any progress been made in tracking down the source of this error? The<br></blockquote><blockquote type="cite">traceback is essentially worthless. Has anyone corresponded with intel with<br></blockquote><blockquote type="cite">regards to the problem?<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I am now in the process of downloading an older version of the compiler. I<br></blockquote><blockquote type="cite">am a little worried about downloading having different versions of the<br></blockquote><blockquote type="cite">compiler as there is also C code in Wien2K. Exactly which versions of the<br></blockquote><blockquote type="cite">C, Fortran, and MKL libraries should be used. I have a copy of a Intel<br></blockquote><blockquote type="cite">Parallel Studio XE for Linux and don't typically download the individual<br></blockquote><blockquote type="cite">packages hence my confusion.<br></blockquote><blockquote type="cite">From what I understand, update 3 is the<br></blockquote><blockquote type="cite"> I am downloading currently:<br></blockquote><blockquote type="cite">Fortran<br></blockquote><blockquote type="cite">l_fcompxe_2011.3.174.tgz<br></blockquote><blockquote type="cite">]MKL<br></blockquote><blockquote type="cite">l_mkl_10.3.3.174.tgz<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">On Nov 11, 2011, at 6:04 AM, Aaron Sutton wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Great, thank you I will try this. I haven't seen this as I'm new to<br></blockquote><blockquote type="cite">the mailing list. I actually eliminated the the segmentation fault by<br></blockquote><blockquote type="cite">linking to libmkl_mc.so explicitly, this however has caused an error<br></blockquote><blockquote type="cite">in SECLR4. Don't think I'm further along, but at least the error is<br></blockquote><blockquote type="cite">different.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">----------------------------------------------------------------------------<br></blockquote><blockquote type="cite">Aaron Sutton<br></blockquote><blockquote type="cite">Ph.D. Candidate | University of Toronto<br></blockquote><blockquote type="cite">Office: McLennan MP090 | Phone: +1 416 946 3639<br></blockquote><blockquote type="cite">Email: <a href="mailto:asutton@physics.utoronto.ca">asutton@physics.utoronto.ca</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">On Thu, Nov 10, 2011 at 15:48, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Hi Aaron,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">If you have been following some of the recent mailing list posts, I think<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">this error is because of the intel compiler. I had the same or similar<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">error with update 6. I never tried update 7, but it sounds like the<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">compiler does not seem to be compiling the Wien2k code correctly like update<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">6. Try update 3 of Intel FORTRAN compiler & MKL<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">library, which should be composerxe-2011.3.174.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Gavin<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">On 11/10/2011 2:31 PM, Aaron Sutton wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Hi,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I am experiencing a segmentation fault when running WIEN2k compiled<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">using the most recent version of the Intel FORTRAN compiler& MKL<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">library (composer_xe_2011_sp1.7.256). The computer it's being run on<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">is a 2009 Mac Pro with 2 quad core intel xeon 5500 series processors<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">at 2.93GHz and 8GB RAM. The computer is natively running Ubuntu Linux<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">11.10 (though the same issue occurred while running 11.04). WIEN2k is<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">compiled using the default flags and links provided by the Linux with<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Intel FORTRAN v12.0 + MKL option of siteconfig_lapw, no modifications.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">The software compiles without error. Upon running the software, either<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">through the web interface or using run_lapw in the case directory,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">lapw0 completes successfully and then I receive:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">LAPW0 END<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">forrtl: severe (174): SIGSEGV, segmentation fault occurred<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">IMAGE PC<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> ROUTINE LINE<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> SOURCE<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">libmkl_mc3.so 00002B0321624A30 Unknown<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> Unknown Unknown<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">stop error<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">According to the intel compiler documentation, the libmkl_mc3 library<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">is a kernel library specifically for core i7 type processors, which<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">the Xeon 5500s are. I do not link specifically to libmkl_mc3.so<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">anywhere as I am using the default options. I can report that this<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">error does not occur on i3 or i5 processors. Any thoughts on how to<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">remedy this situation?<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Thank you.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">----------------------------------------------------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Aaron Sutton<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Ph.D. Candidate | University of Toronto<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Office: McLennan MP090 | Phone: +1 416 946 3639<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Email: <a href="mailto:asutton@physics.utoronto.ca">asutton@physics.utoronto.ca</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Wien mailing list<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Wien mailing list<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Wien mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br></blockquote><blockquote type="cite"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Dr. Paul Fons<br></blockquote><blockquote type="cite">Functional Nano-phase-change Research Team<br></blockquote><blockquote type="cite">Team Leader<br></blockquote><blockquote type="cite">Nanodevice Innovation Research Center (NIRC)<br></blockquote><blockquote type="cite">National Institute for Advanced Industrial Science & Technology<br></blockquote><blockquote type="cite">METI<br></blockquote><blockquote type="cite">AIST Central 4, Higashi 1-1-1<br></blockquote><blockquote type="cite">Tsukuba, Ibaraki JAPAN 305-8568<br></blockquote><blockquote type="cite">tel. +81-298-61-5636<br></blockquote><blockquote type="cite">fax. +81-298-61-2939<br></blockquote><blockquote type="cite">email: <a href="mailto:paul-fons@aist.go.jp">paul-fons@aist.go.jp</a><br></blockquote><blockquote type="cite">The following lines are in a Japanese font<br></blockquote><blockquote type="cite">$B")(B305-8562 $B0q>k8)$D$/$P;T$D$/$PCf1{El(B 1-1-1<br></blockquote><blockquote type="cite">$B;:6H5;=QAm9g8&5f=j(B<br></blockquote><blockquote type="cite">$B%J%NEE;R%G%P%$%98&5f%;%s%?!<(B<br></blockquote><blockquote type="cite">$BAjJQ2=?75,5!G=%G%P%$%98&5f%A!<%`!!%A!<%`%j!<%@!<(B<br></blockquote><blockquote type="cite">$B%]!<%k!&%U%)%s%9(B<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Wien mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br></blockquote><blockquote type="cite"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div></blockquote></div><br><div>
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