[gmx-users] GPU performance, regarding

[John Whittaker]

Hi,

> Hi Users.
>
> I am simulating a peptide of 40 residues with small molecules using oplsaa
> ff in Gromacs 2018.20 installed in CUDA environment.. The workstation has
> 16 Cores and 2 1080Ti card On execution of command gmx_mpi mdrun -v
> -deffnm
> md for 100ns it shows no usage of gpu card. For the command  gmx_mpi mdrun
> -v -deffnm md -gputasks 01 -nb gpu, the job is terminated with note
>  " NB interaction on the gpu were required but not supported for these
> simulation settings. change your settings or do not require using gpus."

You should provide the content of your .mdp file. According to the error
message, some of your settings are not compatible with GPU acceleration.
Without some information about your settings, no one can really help.

- John

>
> Could anyone explain a solution on this issue?
>
> Thank you
>
> --
> *Regards,*
> *Rahul *
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