[gmx-users] mdrun on single node with GPU

[Szilárd Páll]

Hi,

I can't reproduce your issue, can you please share a full log file, please?

Cheers,
--
Szilárd


On Wed, Mar 28, 2018 at 5:26 AM, Myunggi Yi <myunggi at pukyong.ac.kr> wrote:
> Dear users,
>
> I am running simulation with gromacs 2018.1 version
> on a computer with quad core and 1 gpu.
>
> I used to use the following command to run simulations.
>
> gmx mdrun -deffnm md
>
>
> However, this time I've got the following message.
>
> -------------------------------------------------------
> Program:     gmx mdrun, version 2018.1
> Source file: src/gromacs/taskassignment/resourcedivision.cpp (line 224)
>
> Fatal error:
> When using GPUs, setting the number of OpenMP threads without specifying the
> number of ranks can lead to conflicting demands. Please specify the number
> of
> thread-MPI ranks as well (option -ntmpi).
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
>
> Can anyone help?
>
>
> Thank you for any help in advance.
>
>
> Myunggi Yi
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