[gmx-users] performance

gromacs query gromacsquery at gmail.com
Wed Sep 13 18:35:53 CEST 2017

Sorry forgot to add; we thought the two jobs are using same GPU ids but
cuda visible devices show both jobs are using different ids (0,1 and 2,3)


On Wed, Sep 13, 2017 at 5:33 PM, gromacs query <gromacsquery at gmail.com>

> Hi All,
> I have some issues with gromacs performance. There are many nodes and each
> node has number of gpus and the batch process is controlled by slurm.
> Although I get good performance with some settings of number of gpus and
> nprocs but when I submit same job twice on the same node then the
> performance is reduced drastically. e.g
> For 2 GPUs I get 300 ns per day when there is no other job running on the
> node. When I submit same job twice on the same node & at the same time, I
> get only 17 ns/day for both the jobs. I am using this:
> mpirun -np 4 gmx_mpi mdrun -deffnm test -ntomp 2 -maxh 0.12
> Any suggestions highly appreciated.
> Thanks
> Jiom

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