Hi, It looks like you're starting two ranks and passing two GPU IDs so it should work. The only think I can think of is that you are either getting the two MPI ranks placed on different nodes or that for some reason "mpirun -np 2" is only starting one rank (MPI installation broken?).
Does the same setup work with thread-MPI? Cheers, -- Szilárd On Mon, Sep 8, 2014 at 2:50 PM, Albert <mailmd2...@gmail.com> wrote: > Hello: > > I am trying to use the following command in Gromacs-5.0.1: > > mpirun -np 2 mdrun_mpi -v -s npt2.tpr -c npt2.gro -x npt2.xtc -g npt2.log > -gpu_id 01 -ntomp 10 > > > but it always failed with messages: > > > 2 GPUs detected on host cudaB: > #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 > > 2 GPUs user-selected for this run. > Mapping of GPUs to the 1 PP rank in this node: #0, #1 > > > ------------------------------------------------------- > Program mdrun_mpi, VERSION 5.0.1 > Source code file: > /soft2/plumed-2.2/gromacs-5.0.1/src/gromacs/gmxlib/gmx_detect_hardware.c, > line: 359 > > 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 2 > GPUs. > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > > > > However, this command works fine in Gromacs-4.6.5, and I don't know why it > failed in 5.0.1. Does anybody have any idea? > > thx a lot > > Albert > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.