[CP2K:5103] FES

[Teodoro Laino]

On my laptop, when I run:

fes.sopt -cpmd -ndim 2

I get the fes.dat file attached. Which is everything but not zero.
Can you please attach your fes.dat output file generated by fes.sopt ?

Teo



On 25 Mar 2014, at 16:25, Taha Salavati-fard <t.salav... at gmail.com> wrote:

> Yes of course,
> Here they are!
> 
> 
> On Tue, Mar 25, 2014 at 11:16 AM, Teodoro Laino <teodor... at gmail.com> wrote:
> can you post your files?
> 
> On 25 Mar 2014, at 16:10, Taha Salavati-fard <t.salav... at gmail.com> wrote:
> 
>> Dear Teo,
>> 
>> I've tried that but still zeros!
>> 
>> FES|  Parsing file:   <colvar_mtd>
>> 
>> **********************************************************************
>> FES|  Parameters for FES:
>> 
>> FES|  NDIM         ::           2
>> FES|  NWD          ::           2
>> FES|  HILLS        ::        2156
>> FES|  COLVAR #   1 ::     (  2.294 , 10.688)               (   MAPPED)
>> FES|  COLVAR #   2 ::     (  2.278 , 10.693)               (   MAPPED)
>> FES|  NGRID        ::         100    100
>> FES|  DX           ::       0.085  0.085
>> FES|  CUTOFF       ::     .10000E-06
>> **********************************************************************
>> 
>> 
>> FES|  Computing Free Energy Surface
>> FES|  Mapping Gaussians ::  10 %
>> FES|  Mapping Gaussians ::  20 %
>> FES|  Mapping Gaussians ::  30 %
>> FES|  Mapping Gaussians ::  40 %
>> FES|  Mapping Gaussians ::  50 %
>> FES|  Mapping Gaussians ::  60 %
>> FES|  Mapping Gaussians ::  70 %
>> FES|  Mapping Gaussians ::  80 %
>> FES|  Mapping Gaussians ::  90 %
>> FES|  Mapping Gaussians :: 100 %
>> FES|  Dumping FES structure in file: < fes.dat >
>> 
>> FES| NORMAL FES TERMINATION.
>> 
>> 
>> 
>> On Tue, Mar 25, 2014 at 3:13 AM, Teodoro Laino <teodor... at gmail.com> wrote:
>> 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
>>>>>   Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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> <colvar_mtd><parvar_mtd>

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