Compiler choice

ramon_garcia ramon.g... at gmail.com
Wed Dec 26 18:49:18 CET 2007


Hello, I am interested in running cp2k with hybrid density functional
(B3LYP, PBE0). It seems that CP2k supports them, but it is sensitive
to compiler choice. I have read:

>From http://groups.google.com/group/cp2k/browse_thread/thread/6c3db85a1990bab8/84dccce5b47d5016?lnk=gst&q=b3lyp#84dccce5b47d5016

> 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?

Ramon Garcia Fernandez
Ph D student
http://cacharro.quim.ucm.es
Universidad Complutense de Madrid




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