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General Questions and Answers / Re: abnormally long simulation time for a 2000-gold-atom system using DFTB
« on: June 1, 2021, 23:06 »
Yes. You are right. MPI parallelization may reduce the simulation time. But, I also found that by choosing the MultigridSolver, the simulation becomes much more efficient too particularly for large systems even on a single CPU core.
Thanks.
Thanks.