grap.sopt with more than 4 colvars

jts2t... at gmail.com jts2t... at gmail.com
Sun Nov 19 13:20:29 CET 2017


Use ./cp2k.sopt to know the meaning of every parameter. And you will know 
what parameter you should specify.

在 2017年10月29日星期日 UTC+8上午2:35:20,Luca写道:
>
> Hi,
> I used 6 colvars, so in the restart file I have:
>   &SPAWNED_HILLS_POS
>              5.6525595948226375E+00    1.8371616325914497E+00    
> 1.3194344126150239E+00    1.8303478934479642E+00 \
>              3.2335818437614024E-02    2.9943228677415989E+00
>              5.7542781185905749E+00    1.9495264366496716E+00    
> 3.0375176289856589E+00    1.9637785163744368E+00 \
>              4.0913931134830039E-01    2.0829166873928675E+00
>             [..]
> and so on.
>
>  CP2K version 4.1
>  svn:17462
>
> to reconstruct the fes.dat 
>
> graph.sopt output:
> [..]
> FES|  Parsing file:   <run-MD-1.restart.bak-2>
> At line 471 of file /home/luca/cp2k/cp2k/src/metadyn_tools/graph.F (unit = 
> 1, file = 'run-MD-1.restart.bak-2')
> Fortran runtime error: Bad real number in item 5 of list input
>
> The program seems to be able to read only the first 4 variables and crash 
> at item 5 in reading "\"
>
>
>
> L
>
>
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