On Tue, Nov 17, 2020 at 9:20 PM Pamela Whitfield <whitfield...@gmail.com> 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 > My problems are probably very similar to Michal, a 2500 cubic Angstrom > cell is not that unusual so my runs are often measured in hours/days and > not minutes. I don't think any sane person is going to buy a Quadro GV100 > to save a few seconds! > > I'll now shut up and go away into my experimentalist corner.... > > Best regards > Pam Whitfield > > Hello Pamela, > I don't know whether it is clear or not, so I apologize if I repeat obvious > concepts. > I just bought a Threadripper 3990X with 64 core 128 threads. As far as I > remember the 3960X should have 24 core - 48 threads. > It is very very important to don't use more than 24 cores on 3960X . Simply > forget about hyperthreading. No need to disable it in the BIOS, but simply > count the real number of cores. > > I use gcc 9.3.0 and the new gcc 10 should be even better for AMD cpus. > With openblas 0.3.12 I found that my 8-cores home Ryzen 3800X is fast as a > Xeon 12 cores E5-2680 using quantum espresso 6.4.1 > Carlo > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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