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 md1.in tempi=0, temp0=300, in md2.in tempi=300, temp0=300
> and in the md3.in (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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Nov 25 2016 - 06:00:04 PST
