compiler influence question & intro

[Ondrej Marsalek]

hello everyone,

i am starting my phd soon and have recently started using cp2k for ab
initio molecular dynamics. i would like to understand cp2k properly to
be able to use it correctly and effectively. given the current status
of cp2k documentation, i will certainly come here for advice. i have a
few questions and/or remarks already, but i will put them into
separate threads, as i do not want to cause more confusion than
necessary.

reading this group so far, i have to say i really appreciate the
effort the developers and experienced users put into explanations and
clarifications. thanks.

my first contact with cp2k was a miscompiled build created by pgi. i
have made a working build of the whole library stack and cp2k with gcc
and g95. i am not getting anywhere near pgi-compiled cp2k, unless
someone convinces me that it is worth the extra effort needed to get
it right. does anyone have a direct comparison of g95 and pgi cp2k
builds on amd64 (or intel compiler on intel hw) as for overall speed?

regards,
ondrej marsalek