[gmx-users] GPU ERROR RUNING A SIMULATION

[Kevin Boyd]

Hi,

We don't currently support energy groups on GPUs with the Verlet cutoff
scheme - see the table linked below.

http://manual.gromacs.org/documentation/2018/user-guide/cutoff-schemes.html

To enable the simulation to run on GPUs, remove the energy groups line (and
energy group exclusions, if you have them) from your mdp file and grompp
again to regenerate your tpr. If you absolutely need energy groups for your
analysis, you can use gmx mdrun -rerun after your simulation is complete.

Kevin

On Wed, Sep 26, 2018 at 6:45 PM Mario Andres Rodriguez Pineda <
mandres at iq.usp.br> wrote:

> Hi again every body.
> I'm tryin running a simulation of a protein in water using Gromacs 2018.3.
> When i try to minimize the energy in NVT equilibration this send me this
> error during mdrun:
>
> Reading file cbd12_nvt.tpr, VERSION 2018.3 (single precision)
> 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.
>
> Can you help me please? I don't know what to do in this case and the
> simulations is very slow...
> --
> *MSc. MARIO ANDRÉS RODRÍGUEZ PINEDA*
> *Estudiante Doctorado en Biotecnología*
> *UNAL- MEDELLÍN *
> --
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