Speaker
Petar Jovanovic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Description
GPAW software package implements efficient calculation of electronic structure of materials, based on the density functional theory and projector-augmented wave method. This C/Python code uses real-space formalism that allows flexible boundary conditions and efficient parallelization. Here we present results of the optimization of GPAW hybrid code (OpenMP and MPI). OpenMP performance traps are identified and discussed, as well as general performance gains and tradeoffs between pure message passing and hybrid code.
Primary author
Petar Jovanovic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Co-authors
Dr
Antun Balaz
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Dusan Stankovic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
Dusan Vudragovic
(Scientific Computing Laboratory, Institute of Physics Belgrade)
