Paolo Thanks. That makes sense from what I've seen.
DFTD3 runs with -np 20 don't actually drop down to a single core at any point so I assume some other processes are keeping the CPU busy. Sitting and watching a single core chug along in the GPU version after blazing through everything else is a little depressing! :-( A good thing that DFTD2 is good enough for many problems :-) Best regards Pam On Tue, Nov 17, 2020 at 9:20 PM Pamela Whitfield <whitfieldps1 at gmail.com <https://lists.quantum-espresso.org/mailman/listinfo/users>> wrote: Hyperthreading is necessary for the GPU version which works fine for DFTD2 >* but not for DFTD3 - hence I use a CPU-only MPI-only version for the more *>* complex dispersion corrections. *> If I remember correctly, there is no parallelization at all in DFT-D3 (while DFT-D2 is parallelized with both MPI and OpenMP) Paolo
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