[CP2K:2777] Re: Amber crd file type? Proper format
teodor... at gmail.com
Fri Jun 25 19:14:00 UTC 2010
Sorry my crystal ball is broken. But unless you share your file with
the rest of the people here, you can look into this problem yourself.
On 25 Jun 2010, at 20:12, Zterrano wrote:
> 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
>>> *** 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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