Hi Jason,
You need to use the 3.0 toolkit which NVIDIA still hasn't put on their
website. I'll send you a release candidate version shortly and you can try
that. Can you also try the test cases. Right now all the PME ones will be
broken due to the fact the orders of summation have changed drastically but
all the GB test cases should pass.
All the best
Ross
> -----Original Message-----
> From: amber-developers-bounces.ambermd.org [mailto:amber-developers-
> bounces.ambermd.org] On Behalf Of Jason Swails
> Sent: Saturday, March 06, 2010 7:54 AM
> To: AMBER Developers Mailing List
> Subject: [AMBER-Developers] pmemd.cuda errors
>
> 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
>
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> AMBER-Developers.ambermd.org
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Received on Sat Mar 06 2010 - 09:30:04 PST
