[CP2K:5147] FES

Taha Salavati-fard t.salav... at gmail.com
Tue Mar 25 15:25:35 UTC 2014
Previous message (by thread): [CP2K:5101] FES
Next message (by thread): [CP2K:5103] FES
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
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
>>> --
>>> 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.
>
>
>  --
> 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.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140325/83e5a537/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: colvar_mtd
Type: application/octet-stream
Size: 135891 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140325/83e5a537/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: parvar_mtd
Type: application/octet-stream
Size: 110007 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140325/83e5a537/attachment-0001.obj>
Previous message (by thread): [CP2K:5101] FES
Next message (by thread): [CP2K:5103] FES
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list