Amber crd file type? Proper format

Zterrano zack.te... at gmail.com
Fri Jun 25 18:01:20 CEST 2010


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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