[CP2K:5101] FES

Teodoro Laino teodor... at gmail.com
Tue Mar 25 15:16:50 UTC 2014


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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