When I was doing my calculation on a cluster containing 18 computers each with 1 processor, I observed that communication time take about 70% of all the time used to finish a job. I simulated a system containing about 50000 atoms, 40 in x and y direction and 100 in z direction (periodic in x and y direction and nonperiodic in z direction), and write the command ‘processors 3 3 2’ in the input file.
Since when performing DFT tasks, I can specify that each processor write their temporary files into its own hard disk and hand in the final results to the ‘leader’ of the cluster, my question is :
Is there any similar commands in Lammps or MPI settings to specify it ,or this kind of settings does not help to accelerate MD calculation in Lammps?
Any reply is highly appreciated!