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Apr 18 at 20:33 comment added Baba Booey This is probably the best suggestion. I had to do something similar when I started doing calculations with LAMMPS. I performed a test job with 1 node, let it run to completion and started increasing the number of nodes/processors until I optimized the time of mu jobs
Apr 16 at 22:23 comment added Kieran @nickpapior Thank you for your suggestions. I will try this test on my cluster.
Apr 16 at 21:56 comment added Andrey Poletayev For context, the present question stems from the comments on this other question: mattermodeling.stackexchange.com/q/12768/4515
Apr 16 at 18:37 history answered nickpapior CC BY-SA 4.0