[CP2K:2532] Re: fes.sopt error

Teodoro Laino teodor... at gmail.com
Tue Jan 26 22:39:11 CET 2010


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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>>>       
>
>   




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