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
-------------------------------------------------------
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