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