[gmx-users] MPI GPU job failed

[Szilárd Páll]

PS: Or your GROMACS installation uses _mpi suffixes, but it is
actually not building with MPI enabled.
--
Szilárd


On Thu, Aug 11, 2016 at 4:05 PM, Szilárd Páll <pall.szilard at gmail.com> wrote:
> On Wed, Aug 10, 2016 at 4:03 PM, Albert <mailmd2011 at gmail.com> wrote:
>> 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"
>
> Most likely because your MPI is not configured correctly.
>
>> Thanks a lot
>>
>>
>> --
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