If you do try the intel compilers, make sure that you have the latest 10.1.x compilers, they are actually quite robust. <br> <br>Shawn<br><br><br><div><span class="gmail_quote">On 12/26/07, <b class="gmail_sendername">Axel
</b> <<a href="mailto:akoh...@gmail.com">akoh...@gmail.com</a>> wrote:</span><blockquote class="gmail_quote" style="margin-top: 0; margin-right: 0; margin-bottom: 0; margin-left: 0; margin-left: 0.80ex; border-left-color: #cccccc; border-left-width: 1px; border-left-style: solid; padding-left: 1ex">
<br><br><br>ramon_garcia schrieb:<br><br>hi ramon,<br><br>> Hello, I am interested in running cp2k with hybrid density functional<br>> (B3LYP, PBE0). It seems that CP2k supports them, but it is sensitive<br><br>this is an experimental feature of the code,
<br>so don't expect it to be simple to get right.<br><br>> to compiler choice. I have read:<br>><br>> From <a href="http://groups.google.com/group/cp2k/browse_thread/thread/6c3db85a1990bab8/84dccce5b47d5016?lnk=gst&q=b3lyp#84dccce5b47d5016">
http://groups.google.com/group/cp2k/browse_thread/thread/6c3db85a1990bab8/84dccce5b47d5016?lnk=gst&q=b3lyp#84dccce5b47d5016</a><br>><br>> > As with all calculations including Hartree-Fock exchange you need an
<br>> > up-to-date g95 compiler together with the libint-library in order to<br>> > run cp2k.<br>><br>> Does this mean that I should refuse to use Intel or Portland<br>> compilers? Is the GFortran compiler a valid choice?
<br><br>to the best of my knowledge, gfortran is a bit lagging behind<br>in implementing the required standards in a fully compliant way,<br>and i'm not sure whether even the latest development versions<br>are able to compile the non-hybrid code. the last time i tried with
<br>a distribution supported version it failed.<br><br>intel compilers do in general a decent job, although one has to<br>pay attention to the patch levels and should update. from reading<br>the source code it seems that the very latest version might work.
<br>originally, only recent g95 compilers were able to compile the hybrid<br>code. for the PGI compilers there are some hacks in the code, but<br>in general i would recommend against using them unless you have<br>no alternative. as with intel, it is imperative to have a very recent
<br>version with all updates and/or try several patchlevels in case of<br>problems.<br><br>in summary, it is probably best to start with g95 and compile a<br>version<br>without hybrid functionals. get used to the input format and how to
<br>run cp2k with quickstep and only once you are confident (may take a<br>while the learning curve is a bit steep at times) with that, i'd move<br>on to compile a version with libint. i remember that there were also<br>
some problems with certain versions of libint...<br><br>as written in the sources of the good old xterm:<br>beware, here be dragons. ;-)<br><br>cheers,<br> axel.<br><br><br><br>><br>> Ramon Garcia Fernandez<br>> Ph D student
<br>> <a href="http://cacharro.quim.ucm.es">http://cacharro.quim.ucm.es</a><br>> Universidad Complutense de Madrid<br></div><br>