[CP2K:5107] FES
Teodoro Laino
teodor... at gmail.com
Wed Mar 26 15:32:48 UTC 2014
mmm… strange.. it could really be some issue with the compiler..
Teo
On 26 Mar 2014, at 16:15, Taha Salavati-fard <t.salav... at gmail.com> wrote:
> here it is
>
>
> On Wed, Mar 26, 2014 at 10:53 AM, Teodoro Laino <teodor... at gmail.com> wrote:
> please, post that file.
>
> On 26 Mar 2014, at 14:21, Taha Salavati-fard <t.salav... at gmail.com> wrote:
>
>> 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
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>>>
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>>> <colvar_mtd><parvar_mtd>
>>
>>
>>
>>
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> <fes.dat>
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