[gmx-users] MPI GPU job failed

[Albert]

Hello:

I try to run command:


gmx_mpi mdrun -nt 2 -v -s 62.tpr -gpu_id 01

but it failed with messages:

-------------------------------------------------------
Program gmx mdrun, VERSION 5.1.3
Source code file: 
/home/albert/Downloads/gromacs/gromacs-5.1.3/src/programs/mdrun/resource-division.cpp, 
line: 625

Fatal error:
Setting the total number of threads is only supported with thread-MPI 
and GROMACS was compiled without thread-MPI
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
-------------------------------------------------------



On 08/11/2016 06:50 AM, Nikhil Maroli wrote:
> gmx mdrun -nt X -v -deffnm XXX -gpu_id XYZ
>
> What about this?
>
> Assign sufficient number of threads