[gmx-users] REMD-error

[Mark Abraham]

Hi,

We need to see your command line in order to have a chance of helping.

Mark

On Wed, 4 Sep 2019 at 05:46, Bratin Kumar Das <177cy500.bratin at nitk.edu.in>
wrote:

> Dear all,
>             I am running one REMD simulation with 65 replicas. I am using
> 130 cores for the simulation. I am getting the following error.
>
> Fatal error:
> Your choice of number of MPI ranks and amount of resources results in using
> 16
> OpenMP threads per rank, which is most likely inefficient. The optimum is
> usually between 1 and 6 threads per rank. If you want to run with this
> setup,
> specify the -ntomp option. But we suggest to change the number of MPI
> ranks.
>
> when I am using -ntomp option ...it is throwing another error
>
> Fatal error:
> Setting the number of thread-MPI ranks is only supported with thread-MPI
> and
> GROMACS was compiled without thread-MPI
>
>
> while GROMACS is compiled with threated-MPI...
>
> plerase help me in this regard.
> --
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