I have recently attempted to use Elk for a phonon calculation on a 8 atom unit cell. However, I have received messages:
Using MPI, number of processes : 32
Info(main): current task : 200
Info(main): MPI process 1 idle for task 200
Info(main): MPI process 9 idle for task 200
Info(main): MPI process 23 idle for task 200
Info(main): MPI process 19 idle for task 200
Does this mean that I can't use MPI for supercell phonon calculations?
this is what it means. You can parallelize the supercell calculations by running elk on multiple nodes individually (log in and open a "screen" for the calculation). The code takes automatically care of which q-vectors and polarizations need to be computed. This is also described in the manual.
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