[CP2K:8508] fes binary

Ari Paavo Seitsonen ari.p.s... at gmail.com
Sun Jan 1 21:52:53 CET 2017


Hmm, indeed something weird: With options "-file ./mtdcp2k-1.restart" the
program fails - " FES|  Parsing file:   <.>", but removing the "./" at the
beginning it works. Seems as if the "/"'s in the path to the file are not
parsed. So performing

ln -s /mnt/icml/icm/nostromo/home/users/rmrmg/pka/phso2cx/CdCH/cp2k-all/
mtdcp2k-1.restart .

/home/rmrmg/soft/cp2k/svn/cp2k/cp2k/exe/local/graph.sopt -cp2k  -file
mtdcp2k-1.restart
-ndim 1 -ndw 1  -out wynik.cp2k

might work for you too.

    Greetings,

       apsi

2017-01-01 21:35 GMT+01:00 Rafał Roszak <rafal.m... at gmail.com>:

> On Sun, 1 Jan 2017 15:11:48 +0100
> Ari Paavo Seitsonen <ari.p.s... at gmail.com> wrote:
>
> > Dear Rafal,
> >
> >   Hmm. I could use the version I compiled on your restart file. Did you
> use
> > the same version of CP2K on both machines?
>
> Nope, but I found workaround to this problem. Fes program looking for
> input in HILLS file in directory which was in error msg (and ignore
> -file option), so I move and rename my restart file and now it works -
> I recovered my free-energy-surface. Anyway it looks like a bug either
> in my complilation or in fes code.
>
> Thx for help
>
> Rafał
>
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-- 
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  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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