[gmx-users] MPI GPU job failed

Albert mailmd2011 at gmail.com
Thu Aug 11 10:33:51 CEST 2016


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: 
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

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