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LAMMPS: Difference between revisions
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Before running extensive simulations for a given problem size or a size of the simulation box, it is recommended to run some tests to see how the program scales with increasing the number of cores. The idea is to run short tests using different number of cores in order to determine the suitable number of core that will maximize the efficiency of the simulation. | Before running extensive simulations for a given problem size or a size of the simulation box, it is recommended to run some tests to see how the program scales with increasing the number of cores. The idea is to run short tests using different number of cores in order to determine the suitable number of core that will maximize the efficiency of the simulation. | ||
The following example shows the MPI task timing breakdown from a simulation of a system of 4000 particles using 12 MPI tasks. | |||
{| class="wikitable" style="text-align: center; border-width: 2px;width: 100%;" | {| class="wikitable" style="text-align: center; border-width: 2px;width: 100%;" | ||
!colspan="6" style="text-align: left;"|Loop time of 15.4965 on 12 procs for 25000 steps with 4000 atoms.<br /> | |||
Performance: 696931.853 tau/day, 1613.268 timesteps/s. <br /> | |||
90.2% CPU use with 12 MPI tasks x 1 OpenMP threads. | |||
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!Section | !Section | ||
|min time | |min time | ||