[gmx-users] mdrun-gpu

[Mark Abraham]

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 
GPU-enabled GROMACS.

Mark