The most important piece of information (the final time report) is not contained in your 45Mb output.
Paolo On Mon, Jan 4, 2021 at 6:33 AM Mohammad Moaddeli < [email protected]> wrote: > Dear Pietro, > > It takes about 22 hours to perform an scf (about 2 hours to perform > diagonalization until convergence is achieved, and about 20 hours to > compute force and stress). > Here is the google drive link containing input and output files: > > https://drive.google.com/file/d/1DFtLqFvrc8CFo1_q_jjnMFErvXpWEAHB/view?usp=sharing > > hp.x will be performed after vc-relax is done. > > Thanks in advance, > Mohammad > > On Mon, Jan 4, 2021 at 2:38 AM Pietro Bonfa' <[email protected]> > wrote: > >> Dear Mohammad, >> >> the performance of the GPU code depends dramatically on the portions of >> computation that are still performed on the CPU. Only a portion of all >> contributions to forces have been accelerated, and what is left out may >> be optimized for MPI parallelism rather than openmp. >> >> That being said, the behavior that you report is definitively unusual. >> Would you mind sharing input and output files? >> >> Best regards, >> Pietro >> >> >> >> On 1/3/21 8:52 AM, Mohammad Moaddeli wrote: >> > Dear all, >> > >> > GPU enabled QE v.6.7 is compiled on a VOLTA card. I am trying to run a >> > vc-relax for a bulk containing 48 atoms. Although diagonalization >> > (davidson) is about 3x faster than CPU, it takes a lot of time (a >> couple >> > of hours) to compute force and stress. Is this something related to the >> > code itself? >> > >> > Best, >> > >> > Mohammad Moaddeli >> > ShirazU >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> > users mailing list [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > 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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