On Thu, Oct 08, 2020, mohamed marzouk wrote:
>
>(base) Mohameds-iMac:~ marzouk$ changed by a large amount, probably from
> starting the simulation from a structure a long way from equilibrium.
>
> [Although this error can also occur if the simulation has blown up for some reason]
>
> The GPU code does not automatically reorganize grid cells and thus you
> will need to restart the calculation from the previous restart file.
> This will generate new grid cells and allow the calculation to continue.
> It may be necessary to repeat this restarting multiple times if your system
> is a long way from an equilibrated density.
>
> Alternatively you can run with the CPU code until the density has converged
> and then switch back to the GPU code.
The message seems pretty complete (certainly by Amber's standards!) The
most straightforward approach is to use the CPU for a short while, until
the density approaches is final value (usually around 1 gm/cm3). Then
you can switch to the GPU.
....dac
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Received on Thu Oct 08 2020 - 05:30:02 PDT
