[CP2K:2776] Amber crd file type? Proper format
teodor... at gmail.com
Fri Jun 25 16:06:56 UTC 2010
That's what is implemented (crd/restart which is the same that comes out
> 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:
> ABC 19.6207740 19.9210482 19.6524523
> &END CELL
> CONN_FILE NAME /cp2k/water/tp3.prmtop
> CONN_FILE_FORMAT AMBER
> COORD_FILE_NAME /cp2k/water/TP3NVT.crd
> COORD_FILE_FORMAT CRD
> &END TOPOLOGY
> &END COORD
> &END SUBSYS
> Thank you in advance!
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