[CP2K:1278] compiler influence question & intro

[Teodoro Laino]

As a follow up I'm attaching an example of g95/intel serial build on  
AMD dual-core architecture.
1 H2O water molecule 10 MD steps.. it's not the best test for  
benchmarking but  is something that
runs fast and gives already an idea:

g95:   516 sec
intel:  391 sec

Teo
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On 6 Aug 2008, at 10:25, Ondrej Marsalek wrote:

>
> 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
>
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