[AMBER] ERROR: Could not read coords from {filename}

From: Paul Brandt <brandt.j.gene.com>
Date: Sun, 27 Dec 2009 20:14:50 -0800

Dear Amber Users and Developers,


I cannot restart a simulation using the final rst file. I am running
several simulations with the same input control variables (see below). Each
simulation is identical except for the seed number used for the
randomization of initial velocities. After ~42 nsec of simulation (~320k
atoms), broken up into 200 psec chunks, one of the simulations won't restart
from the final rst file. The others are running fine. If I save an
intermittent rst file for this particular simulation, the next chunk of
trajectory will restart, but when I try to start a new 200 psec chunk with
the final rst file I find the following message in the next chunk's output
file: ERROR: Could not read coords from {filename}


Everything is exactly the same as the other simulations. I used sed to
systematically replace filenames in my input scripts, so I am sure there are
no typographical errors present (otherwise other simulations would have had
the same error).


Below are the control variables I use:
























Any idea why this is happening?


Thanks a lot!




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Received on Sun Dec 27 2009 - 20:30:02 PST
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