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
