Amber crd file type? Proper format
zack.te... at gmail.com
Fri Jun 25 18:12:01 UTC 2010
Interesting, that is what I expected. Any idea why the
read_atoms_input _parser fails then?
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):
> 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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