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Parallel calculation

In the NEB calculation, the setting for the parallelization will be automatically done depending on the number of processes and threads. However, it would be better to provide a proper number of processes for the MPI parallelization which can be divisible by the number of images given by MD.NEB.Number.Images, in order to achieve a good load balance in the MPI parallelization. It is noted that the number of processes for the MPI parallelization can exceed the number of atoms unlike the conventional calculation. The hybrid parallelization by OpenMP/MPI is also supported.



2011-11-10