Amber crd file type? Proper format

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Zterrano

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Jun 25, 2010, 12:01:20 PM6/25/10
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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

Teodoro Laino

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Jun 25, 2010, 12:06:56 PM6/25/10
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That's what is implemented (crd/restart which is the same that comes out
from leap):

http://ambermd.org/formats.html#restart

Teo

Zterrano

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Jun 25, 2010, 2:12:01 PM6/25/10
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Interesting, that is what I expected. Any idea why the
read_atoms_input _parser fails then?

Zack

Laino Teodoro

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Jun 25, 2010, 3:14:00 PM6/25/10
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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.

Teo

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Zterrano

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Jun 25, 2010, 4:12:20 PM6/25/10
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Sorry, my earlier upload must not have gone through. The following
files are h2o.tar.gz, TP3NVT.rstrt, and tp3.prmtop.

Zack
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