Quantum Molecular Dynamics in the Post-Petaflops Era
Nichols A. Romero, Aiichiro Nakano, Katherine M. Riley, Fuyuki Shimojo, Rajiv K. Kalia, Priya D. Vashishta, Paul C. Messina · Computer · 2015
As the scale of quantum molecular dynamics simulations has grown in time and system size, QMD codes must increase intranode and instruction-level parallelism to take advantage of emerging supercomputer architectures. The authors present one promising parallelization approach and illustrate its success on one of the world's most powerful systems.