[CP2K:2776] Amber crd file type? Proper format

Teodoro Laino teodor... at gmail.com
Fri Jun 25 18:06:56 CEST 2010


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
>
>   




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