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