[CP2K:5105] FES

Teodoro Laino teodor... at gmail.com
Wed Mar 26 14:53:57 UTC 2014
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please, post that file.

On 26 Mar 2014, at 14:21, Taha Salavati-fard <t.salav... at gmail.com> wrote:

> Thanks Teo.
> Problem might be due to old linux on the cluster I am using. I am going to try it again on my laptop and will let you know.
> Thanks for great helps.
> 
> 
> 
> On Wed, Mar 26, 2014 at 1:09 AM, Teodoro Laino <teodor... at gmail.com> wrote:
> 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
> 
> 
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> 
> 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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>>>>> 
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>>> 
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>> 
>> 
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>> <colvar_mtd><parvar_mtd>
> 
> 
> 
> 
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