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_jjnMFE
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 bein
Dear Unknown User (please always sign your posts to this forum with
full name and scientific affiliation)
It is impossible to help you if you provide no information at all on
your calculation(s), including QE version, input file(s) and relevant
parts of output file(s).
HTH
Giuseppe
Qu
