[gmx-users] performance

gromacs query gromacsquery at gmail.com
Wed Sep 13 18:33:04 CEST 2017

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.



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