fes.sopt error

yimanu duu... at gmail.com
Tue Jan 26 22:45:13 CET 2010


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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