Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.

Topics - kumars12

Pages: [1]
General Questions and Answers / Device Optimization
« on: November 6, 2021, 20:09 »

I have been trying to optimize the device for my simulation which is an NEGF calculation for a Cu metal slab. As you would notice in the files attached, my calculations do not progress after the first step of optimization and get stuck there forever. I am running the calculations on a SLURM cluster which has 12 CPUs each with 32 cores. For this calculation, I have chosen 6 MPI processes (1 process per node) since there are 6 irreducible k-points. It seems ATK automatically chooses 16 threads for each process. I have attached my log files here. Has anyone encountered this problem before? Any help would be much appreciated.


Pages: [1]