MBX v1.2 MPI performance

[Edward Donkor]

Dear developers,

I am happy to see that MBX v1.2 up! I would like to run a simulation of a water system with this version and would like to know about the performances.

I have been able to install MBX with lammps and for a bulk water system of 1024 molecules running with 16MPI processes and 2 OMP threads per process, I obtain a performance of 0.128 ns/day.

Is this consistent with what you expect? or I am I doing something wrong? kindly let me know,

best regards,

Edward

[Ethan Bull-vulpe]

I think I sent my original reply to only you, so I am repeating it here so that everyone else in the group can also see:

Hi Edward,

MBX v1.2 takes better advantage of OMP threads than MPI ranks. Try 1 MPI / 32 OMP and 2 MPI / 16 OMP and see which gives you the best performance.

For reference, on our AMD EPYC 7453, we can get 192 ps/day for a 1024 water box.

-Ethan