[gmx-users] MPI GPU job failed

[Albert]

Hello:

I am trying to submit gromacs jobs with command line:

mpirun -np 2 gmx_mpi mdrun -s 61.tpr -v -g 61.log -c 61.gro -x 61.xtc 
-ntomp 10 -gpu_id 01

However, it failed with messages:



    Number of GPUs detected: 2
     #0: NVIDIA GeForce GTX 780 Ti, compute cap.: 3.5, ECC:  no, stat: 
compatible
     #1: NVIDIA GeForce GTX 780 Ti, compute cap.: 3.5, ECC:  no, stat: 
compatible

Reading file 61.tpr, VERSION 5.1.3 (single precision)
Reading file 61.tpr, VERSION 5.1.3 (single precision)
Using 1 MPI process
Using 10 OpenMP threads

2 GPUs user-selected for this run.
Mapping of GPU IDs to the 1 PP rank in this node: 0,1
-------------------------------------------------------
Program gmx mdrun, VERSION 5.1.3
Source code file: 
/home/albert/Downloads/gromacs/gromacs-5.1.3/src/gromacs/gmxlib/gmx_detect_hardware.cpp, 
line: 458

Fatal error:
Incorrect launch configuration: mismatching number of PP MPI processes 
and GPUs per node.
gmx_mpi was started with 1 PP MPI process per node, but you provided 2 GPUs.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------



I have used the option "mpirun -np 2" and I don't know why it calimed 
"gmx_mpi was started with 1 PP MPI"

Thanks a lot