Quantum Molecular Dynamics in the Post-Petaflops Era.

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 succe...

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Detalles Bibliográficos
Publicado en:	Computer (00189162) Vol. 48; no. 11; pp. 33 - 42
Autores principales:	Romero, Nichols A., Nakano, Aiichiro, Riley, Katherine M., Shimojo, Fuyuki, Kalia, Rajiv K., Vashishta, Priya, Messina, Paul C.
Formato:	Artículo
Publicado:	IEEE Nov2015
Materias:	Quantum theory Petaflops computers Simulation methods & models Schrödinger equation Atoms
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	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.