[gmx-users] GPU metadynamics

[Albert]

On 08/15/2013 11:21 AM, Jacopo Sgrignani wrote:
> Dear Albert
> to run parallel jobs on multiple GPUs you should use something like this:
>
> mpirun -np (number of parallel sessions on CPU) mdrun_mpi ...... -gpu_id 0000111122223333
>
> so you will have 4 calculations for GPU.
>
>
> Jacopo

thanks a  lot for reply. but there is some problem with following command:

mpirun -np 4 mdrun_mpi -s md.tpr -v -g md.log -o md.trr -x md.xtc 
-plumed plumed2.dat -e md.edr -gpu_id 0123.

----------log-----------

4 GPUs detected on host node3:
   #0: NVIDIA GeForce GTX 690, compute cap.: 3.0, ECC:  no, stat: compatible
   #1: NVIDIA GeForce GTX 690, compute cap.: 3.0, ECC:  no, stat: compatible
   #2: NVIDIA GeForce GTX 690, compute cap.: 3.0, ECC:  no, stat: compatible
   #3: NVIDIA GeForce GTX 690, compute cap.: 3.0, ECC:  no, stat: compatible


-------------------------------------------------------
Program mdrun_mpi, VERSION 4.6.3
Source code file: 
/home/albert/install/source/gromacs-4.6.3/src/gmxlib/gmx_detect_hardware.c, 
line: 349

Fatal error:
Incorrect launch configuration: mismatching number of PP MPI processes 
and GPUs per node.
mdrun_mpi was started with 1 PP MPI process per node, but you provided 4 
GPUs.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------