[CP2K:5100] FES

[Teodoro Laino]

fes.sopt -help

will give you an help.. Try to go though it.

You’ll have to specify -ndim and also -ndw (if I remember correctly).

Teo

On 25 Mar 2014, at 00:50, T. Salavati fard <t.salav... at gmail.com> wrote:

> Thanks all for your reply.
> I've compiled fes and it seems working. But the problem is when I use it, in fes.dat all values are zero.
> I've used following synatax:
> fes.sopt [-cpmd] in a folder which contains colvar and parvar files.
> any ideas?
> Thanks in advance--
> 
> On Monday, March 24, 2014 2:36:48 AM UTC-4, Teo wrote:
> 
> On 24 Mar 2014, at 00:00, Ole Schütt <o.... at schuett.name> wrote:
> 
>> 
>> Actually, if you are using the latest svn version you now have to type "make graph", because the names of the make-targets now match the names of the executables. Alternatively, you can just call make without any targets, which will build all executables including the fes tool.
>> 
> 
> Not entirely true - using the SVN version, one can still compile FES, by typing 
> 
> > make fes
> 
> alternatively also 
> 
> > make graph
> 
> works..
> 
> Teo
> 
> 
>> 
>> -Ole
>> 
>> 
>> 
>> On 2014-03-23 22:39, Ari Paavo Seitsonen wrote:
>>> Dear T. Salavati fard,
>>>   In <cp2k-root>/src/metadyn_tools/, if you are using the latest
>>> version? It used to be in <cp2k-root>/tools/metadyn/ earlier. One
>>> compiles by typing "make fes" in '<cp2k-root>/makefiles'.
>>>     Greetings from Zurich,
>>>        apsi
>>> 2014-03-23 21:52 GMT+01:00 T. Salavati fard
>>> <t.sal... at gmail.com>:
>>>> Dear all
>>>> I am CPMD user. I am doing metadynamics calculations and I need to
>>>> reconstruct FES. I know there is a code by Teo to reconstruct free
>>>> energy surface using colvar and parvar files.
>>>> My problem is finding FES program source!! I couldn't find that code
>>>> to compile and try..
>>>> I appreciate your helps--Thanks
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>>> --
>>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>>>   Ari Paavo Seitsonen / Ari.P... at iki.fi /
>>> http://www.iki.fi/~apsi/ [3]
>>>   Institut für Chemie der Universität Zürich
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>> 
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