Mark.Abraham at anu.edu.au
Thu Aug 9 08:35:27 CEST 2012
On 9/08/2012 3:47 PM, cuong nguyen wrote:
> Dear Gromacs Users,
> I am trying Gromacs/4.5.5-OpenMM on GPU with CUDA support.
> when I run grompp-gpu to generate the .tpr file, it worked well:
> grompp-gpu -f input_min.mdp -o min.tpr -c box1.g96
> however, then I run mdrun-gpu "mdrun-gpu -s min -o min -c min.g96 -x min
> -e min -g min", it was stopped with the error:
> Fatal error: OpenMM supports only the following integrators:
> md/md-vv/md-vv-avek, sd/sd1, and bd.
> Could someone please explain what this error means and the appropriate
> way to remedy it?
You chose an integrator in your .mdp file, perhaps to do energy
minimization (but since you're asking for help about a problem with your
integrator, you should have identified which integrator you were using
so you could tell us). It wasn't one of the legal set for GPU support.
So you will not be able to use that integrator, and will have to use
non-GPU GROMACS. When you are using such an integrator, you can use
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