[CP2K:5101] FES

[Teodoro Laino]

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
>>>>> --
>>>>> You received this message because you are subscribed to the Google
>>>>> Groups "cp2k" group.
>>>>> To unsubscribe from this group and stop receiving emails from it,
>>>>> send an email to cp2k+... at googlegroups.com.
>>>>> To post to this group, send email to cp... at googlegroups.com.
>>>>> Visit this group at http://groups.google.com/group/cp2k [1].
>>>>> For more options, visit https://groups.google.com/d/optout [2].
>>>> --
>>>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>>>>   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
>>>> --
>>>> You received this message because you are subscribed to the Google
>>>> Groups "cp2k" group.
>>>> To unsubscribe from this group and stop receiving emails from it,
>>>> send an email to cp2k+... at googlegroups.com.
>>>> To post to this group, send email to cp... at googlegroups.com.
>>>> Visit this group at http://groups.google.com/group/cp2k [1].
>>>> For more options, visit https://groups.google.com/d/optout [2].
>>>> Links:
>>>> ------
>>>> [1] http://groups.google.com/group/cp2k
>>>> [2] https://groups.google.com/d/optout
>>>> [3] http://www.iki.fi/~apsi/
>>> 
>>> -- 
>>> You received this message because you are subscribed to the Google Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send an email tocp2k... at googlegroups.com.
>>> To post to this group, send email to cp... at googlegroups.com.
>>> Visit this group at http://groups.google.com/group/cp2k.
>>> For more options, visit https://groups.google.com/d/optout.
>> 
>> 
>> -- 
>> You received this message because you are subscribed to the Google Groups "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
>> 
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
> 
> 
> -- 
> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
> To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/NgPWFuuJ3ak/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
> 
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140325/b6a87b03/attachment.htm>