Re: [AMBER] Unstable umbrella simulation with Amber16 in GTX1080

From: David Case <>
Date: Sun, 21 May 2017 17:31:08 -0600

On Fri, May 19, 2017, kurisaki wrote:
> My umberlla sampling simulation with Amber 16 in GTX1080
> ofter quit anormalously.
> Example in the below, shows overflow of Fortran format
> Between 130000 and 135000.

What you report (generally) is not all that unusal. I've had GPU simulations
that suddenly fail after hundreds of thousands of steps, and for reasons
I am unable to figure out. My hunch (just that) is that somehow a large
force is overflowing the fixed-point representation used for reductions.

You could see what happens with a CPU simulation, starting at a point right
before the GPU explosion.

I recognize that this not much help.....dac

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Received on Sun May 21 2017 - 17:00:03 PDT
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