Amber crd file type? Proper format

[Zterrano]

Interesting, that is what I expected.  Any idea why the
read_atoms_input _parser fails then?

Zack

On Jun 25, 12:06 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> That's what is implemented (crd/restart which is the same that comes out
> from leap):
>
> http://ambermd.org/formats.html#restart
>
> Teo
>
>
>
> Zterrano wrote:
> > I am sure I'm missing something simple here, but I cannot get cp2k to
> > read in my coordinates from an Amber restart file.
> > I'm curious as to what the authors mean "COORD_FILE_FORMAT CRD"
> > because when I try and load a valid .mdcrd or .rstrt file from an
> > Amber calculation I get the following error:
> > *** 11:39:26 ERRORL2 in cp_parser_methods:parser_get_integer
> > processor      ***
> > ***   0  err=-300  An integer type object was expected,
> > found               ***
> > *** <28.9722114>file:'/afs/crc.nd.edu/user/z/zterrano/cp2k/water/
> > TP3NVT.cr  ***
> > *** ' line:     1 col:    1
> > chunk:'28.9722114'                              ***
> > The 28.9722114 is the first number in the .mdcrd file.
>
> > Why would it be expecting an integer?  All crd files start with the
> > coordinates (real numbers).  If I try the .rstrt file which has an
> > integer (the total number of atoms present) I get the following error:
> > *** 11:49:41 ERRORL2 in atoms_input:read_atoms_input processor
> > 0   ***
> > *** err=-300  condition FAILED at line
> > 120                              ***
>
> > Any thoughts?
> > Here is my SubSys input:
> > &SUBSYS
> >   &CELL
> >       ABC   19.6207740  19.9210482  19.6524523
> >   &END CELL
> >   &TOPOLOGY
> >       CONN_FILE NAME /cp2k/water/tp3.prmtop
> >       CONN_FILE_FORMAT AMBER
> >       COORD_FILE_NAME /cp2k/water/TP3NVT.crd
> >       COORD_FILE_FORMAT CRD
> >  &END TOPOLOGY
> >  &COORD
> >  &END COORD
> >  &END SUBSYS
>
> > Thank you in advance!
>
> > Zack