Hello,
I am using pmemd.cuda for a "restart" run where initial velocities are
not read from the restart file but assigned randomly (ntx=1, irest=0)
from the Berendsen thermostat. The random seed is taken from the wall
clock (ig=-1).
Now I have a problem in one run (step 26000: Etot=-136974.1332, step
28000: Etot=NaN) and would like to reproduce with a smaller step size.
From the mdout file I get:
"Note: ig = -1. Setting random seed based on wallclock time in
microseconds."
But I don't find the actual value used. I cannot reproduce the run with
the exact same set of initial velocities, right?
Would you mind making this possible in the future?
Thanks,
Jan-Philip
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Received on Tue May 14 2013 - 04:30:02 PDT
