[gmx-users] mdrun-gpu

[cuong nguyen]

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?
Thank you in advance.
Best regards,

Cuong