[AMBER] NaN error in .rst files

From: peker milas <pekermilas.gmail.com>
Date: Mon, 24 Jan 2011 17:42:22 -0500

Dear Amber coders/users

We had a discussion about this problem couple days ago. Briefly at
some point of simulations pmemd.cuda creates NaN s in the restart
files. Then the next step of simulation messes up. This is sort of a
problem which happens in totally random way. As some users already
pointed out, part of it can be related with heating problem because
GTX 470/480 cards were not designed for this kind of intense
calculations. Although i totally agree with this, i couldn't find an
easy way of observing this behavior. In fact there is only nvidia-smi
command which shows me the current state of the card (like its
temperature, etc...). So i really want to go little bit deep with this
problem and i would like to know if anybody knows a good indicator for
checking cards behavior in detail. It can be a command or any sort
additional package/program for monitoring it.

Any help will be appreciated

peker milas

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Received on Mon Jan 24 2011 - 15:00:03 PST
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