How many cores to achieve the highest speed in a simulation is needed?

Dear all,

My simulation box have 40000 atoms. i want to achieve the highest speed in simulation. how many cores to achieve the highest speed in my simulation is needed?

thanks a lot.

mousavi

Dear all,
My simulation box have 40000 atoms. i want to achieve the highest speed
in simulation. how many cores to achieve the highest speed in my
simulation is needed?

‚Äčimpossible to say in this generality. the scale out point for strong
scaling depends on many factors of your input like: the force field, the
geometry of the system, load balance, what and how many fixes or computes
‚Äčor dumps are used, thermo settings, neighbor list settings, whether hybrid
MPI+OpenMP is used or not and with which package (KOKKOS, USER-INTEL,
USER-OMP).
but it also depends on the specific hardware of the machine you want to be
running on: type and clock of CPU, speed of memory, type and configuration
of interconnect, how well it is configured, tuned and operated.

axel.