[CP2K:5145] FES

[Taha Salavati-fard]

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]
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