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?

​impossible 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
​or 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.