[CP2K:2534] Re: fes.sopt error

[Laino Teodoro]

Hi Lepka,

the fix is present in the CVS. If you update you should be able to  
use consistently restart file and fes.
Thanks for reporting,
Teo

On 26 Jan 2010, at 22:45, yimanu wrote:

> Thanks alot, all is fine now!
>
> Lekpa
>
> On Jan 26, 2:39 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>> thanks Lepka,
>>
>> Indeed there is a bug in fes.sop after a minor change to the METADYN
>> code done last week.
>> I have the fix but unfortunately BerliOS has the authenticated CVS
>> server down :(.
>>
>> I will commit the fix as soon as the server will be up again.
>>
>> In the meanwhile, as a temporary work-around, please do execute this
>> command on your shell:
>>
>> sed -e 's/SPAWNED_HILLS_SCALE/SPAWNED_HILLS_AMPL/g'
>> YOUR_RESTART_FILE.restart > tmp
>> mv tmp YOUR_RESTART_FILE.restart
>>
>> Use the processed restart file with your version of fes and it  
>> should work.
>> Will send a further message once the patch to fes is in the CVS.
>>
>> Cheers
>> Teo
>>
>> yimanu wrote:
>>> This is what I get from just running fes
>>
>>>  USAGE:
>>>  graf
>>>  [-ngrid  50 .. ..]   (Mesh dimension. Default :: 100)
>>>  [-dp   0.05 .. ..]   (Alternative to -ngrid, allows the  
>>> specification
>>> of the mesh dx)
>>>  [-ndim  3        ]   (Number of collective variables NCV)
>>>  [-ndw  1 3  ..   ]   (CVs for the free energy surface)
>>>  [-periodic 2 3 ..]   (CVs with periodic boundary conditions (-
>>> pi,pi] )
>>>  [-stride 10      ]   (How often the FES is written)
>>>  [-fix   1.1 .. ..]   (Define the region for the FES)
>>>                       (If omitted this is automatically calculated)
>>>  [-cutoff 2.      ]   (The hills are cutoffed at 2)
>>>  [-file   filename]
>>>  [-out    filename]
>>>  [-orac]              (If energies are written in orac intern units)
>>>  [-cp2k]              (Specify if a CP2K restart file is provided)
>>>  [-cpmd]              (Specify if CPMD colvar_mtd and parvar_mtd are
>>> provided)
>>>                       (With CPMD you do not need to specify -file,
>>> parvar_mtd and
>>>                        colvar_mtd are expected to be present in the
>>> working directory)
>>>  [-mathlab]           (File storing FES in Mathlab format. Default
>>> format Gnuplot)
>>>  [-find-minima]       (Tries to finds all minima in the computed  
>>> FES)
>>>  [-find-path]         (Finds MEP between all minima (found) in the
>>> computed FES)
>>>  [-point-a]           (Specifies point (a) when using -find-path
>>> option)
>>>  [-point-b]           (Specifies point (b) when using -find-path
>>> option)
>>
>>>  DEFAULT OUTPUT: fes.dat
>>
>>> STOP Please provide arguments to run FES!
>>
>>> I will attack the gzipped file on the main page
>>
>>> Thanks
>>
>>> Lekpa
>>
>>> On Jan 26, 2:17 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>>
>>>> could you please attach as well your restart file (please gzip  
>>>> first).
>>>> Thanks
>>>> Teo
>>
>>>> Lekpa Duukori wrote:
>>
>>>>> Hi all,
>>
>>>>> I am trying to use fes.sopt on a restart but I get the  
>>>>> following error
>>
>>>>> fes.sopt -cp2k -ndim 3 -ndw 1 3 -file 2hno3_dftb_mtd_3cv-1.restart
>>
>>>>> ****************************************************************** 
>>>>> ****
>>>>> FES|  Parsing file:   <2hno3_dftb_mtd_3cv-1.restart>
>>
>>>>> At line 374 of file
>>>>> /opt/cp2k_gfortran/makefiles/../tools/metadyn/graph.F (unit =  
>>>>> 10, file
>>>>> = '2hno3_dftb_mtd_3cv-1.restart')
>>>>> Fortran runtime error: End of file
>>
>>>>> fes.sopt  was compiled using make fes.sopt ARCH=Linux-x86-64- 
>>>>> gfortran
>>>>> VERSION=sopt  on a cp2k gfortran compilation from the CVS  
>>>>> snapshot of
>>>>> 2010-01-21
>>
>>>>> Using several other intermediate restart files does not help,  
>>>>> so I am
>>>>> guessing that somehow fes.sopt was not properly compiled or  
>>>>> maybe my
>>>>> cp2k compilation is not writing what fes.sopt expects.
>>
>>>>> Any thoughts is appreciated.
>>
>>>>> Thanks!
>>
>>>>> Lekpa
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