Re: [AMBER] NaN error in .rst files - UPDATE

From: filip fratev <>
Date: Thu, 27 Jan 2011 10:53:50 -0800 (PST)

Hi Marek,

> I have one question here for Filip:
> Did you ever obtained any error on your system (some of that described >in this thread sooner or some else) ?

No, I did not have any problems after bugfix12 has been released. Probably I did not perform so many simulations or importantly type of simulations, but I think and my feeling is that this bugfix solved the problems with Fermi based chips. I have to try also the cuda.MPI version…

Personally I think that it really could be gcc (especially 4.5.0) version problem, because there were a lot of problems previously reported about that, thus I decided to avoid additional problems. If you wish try with 4.5.2, but I would use 4.3.X.

I am really happy that can involve in such kind of GPUs topics :). Another interesting topic from today is the GPUs versus CPUs comparison and it will be interesting to see some expert comments.

All the best,


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Received on Thu Jan 27 2011 - 11:00:07 PST
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