[gmx-users] GPU ERROR RUNING A SIMULATION

[Mark Abraham]

Hi,

On Thu, Sep 27, 2018 at 12:45 AM 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...
>

That starts with "why are you using energy groups?" If you don't need them
in your simulation, then like the message says, you can run without them.
If you need them only in post-processing, then run without them and
post-process with them, which will be hugely faster than just running with
energy groups, even if we'd implemented them on the GPU.

Mark


> --
> *MSc. MARIO ANDRÉS RODRÍGUEZ PINEDA*
> *Estudiante Doctorado en Biotecnología*
> *UNAL- MEDELLÍN *
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