Hello,
I'm getting some pretty strange behavior from pmemd.cuda. I'm
restarting from a restrt file created by a pmemd.cuda that a month or
two ago, and when I do, every statement printed to the mdout looks
like this:
NSTEP = 1000 TIME(PS) = 18602.000 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = 279370.1445
BOND = 0.0000 ANGLE = 309468.3554 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
EELEC = 0.0000 EGB = -30098.2109 RESTRAINT = 0.0000
------------------------------------------------------------------------------
Also, the restart of that simulation has "NaN" for every coordinate of
every atom. Is this expected behavior? The tesla I'm using has cuda
2.3 installed.
Thanks!
Jason
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Sat Mar 06 2010 - 08:00:03 PST
