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:
scee=1.2,
ntx=7,
ntb=2,
nstlim=100000,
ntwe=50,
ntpr=1000,
nsnb=10,
irest=0,
imin=0,
ntt=1,
npscal=1,
temp0=300,
dt=0.002,
ntp=1,
ntc=2,
pres0=1,
tempi=300,
ntwx=1000,
ntf=2,
cut=9
&end
Any idea why this is happening?
Thanks a lot!
Paul
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Dec 27 2009 - 20:30:02 PST
