fes.sopt error

yimanu duu... at gmail.com
Tue Jan 26 22:24:43 CET 2010


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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