[CP2K:5105] FES

[Taha Salavati-fard]

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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> <colvar_mtd><parvar_mtd>
>
>
>
>
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