G100

version gromacs/2021.2


The first benchmark is the Pure MPI of the large system of 2136412 atoms (Ribosome in water), by means of the classic MD simulation with the time step of 4fs. The Performance is shown in Graphic 1 in yellow, while in grey is the ideal curve performance.


Table 1. Performance of Pure MPI (Ribosome in water)

n nodesn cores ns/day
0,25121,534
0,5242,695
1484,863
29610,547
419220,100
838435,623


Graphic 1: the Gromacs performance (simulation time in ns/day) is reported vs. the increasing number of cores 



The second benchmark is the classical Molecular Dynamics of the smaller system of 72175 atoms (cytochrome in water) with a time step of 2fs.


Table 2.: Performance of the Pure MPI (cytochrome in water)

n nodesn coresns/day
0,21222,790
0,52440,883
14873,130
296130,858
4192219, 308

Graphic 2: the Gromacs performance (simulation time in ns/day) is reported vs. the increasing number of cores  of cytochrome in water (in yellow) and ideal performance (in grey).


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