Re: [AMBER] Dynamic at high temperature

From: David A Case <>
Date: Fri, 25 Nov 2016 08:44:21 -0500

On Fri, Nov 25, 2016, Imma Speciale wrote:
> I have a problem about the running of the dynamics! I want to visualize
> what happens when my molecule is at high temperature, thus I have put in
> the first script tempi=0, temp0=300, in tempi=300, temp0=300
> and in the (the real dynamic) tempi=300, temp0=500. In this way the
> dynamic run without problems. But when I change the final temperature with
> 700 or 800 K, the dynamic run and after 900/1000 ps it crashes!! In
> terminal I receive this message:
> cudaMemcpy GpuBuffer::Download failed unspecified launch failure

This is a generic failure message. Remember that you may need short time
steps to integrate systems at high temperatures.

A good debugging strategy is to run the simulation on a cpu: you will often
get better error messages. It's also possible that you are seeing fixed-point
overflow on the GPU. Running on a cpu may help identify the problem.

It's also unclear whether you have a periodic or a non-periodic system, and
whether you are running constant pressure simulations or not.

...good luck....dac

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Received on Fri Nov 25 2016 - 06:00:04 PST
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