[AMBER] random seed not in output file -> run not reproducible

From: Jan-Philip Gehrcke <jgehrcke.googlemail.com>
Date: Tue, 14 May 2013 13:02:30 +0200

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
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