[gmx-users] GPU+Energy Groups

Mark Abraham mark.j.abraham at gmail.com
Fri Jul 6 14:53:44 CEST 2018


You can't ever use a tabulated short-range interaction on a GPU in GROMACS
at this time.


On Fri, Jul 6, 2018 at 10:55 AM Neda Rafiee <nerafiee at ipm.ir> wrote:

> Dear GMX-Users,
> I am going to use GPU acceleration for my simulations but since I have
> some energy tables for LJ interactions, and I am using cut-off scheme=group
> instead of Verlet, I receive these notes:
> "NOTE: GPU(s) found, but the current simulation can not use GPUs
>       To use a GPU, set the mdp option: cutoff-scheme = Verlet
> Multiple energy groups is not implemented for GPUs, falling back to the
> CPU. For better performance, run on the GPU without energy groups and then
> do gmx mdrun -rerun option on the trajectory with an energy group .tpr file.
> Using 1 MPI process"
> Is it reasonable to do my simulations using GPU and rerun it using
> energy-groups? How will those non-bonded interaction tables be taken into
> account in my first simulations with GPU?
> Thanks in advance.
> Neda
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