Quantum Molecular Dynamics in the Post-Petaflops Era

Nichols A. Romero; Aiichiro Nakano; Katherine M. Riley; Fuyuki Shimojo; Rajiv K. Kalia; Priya Vashishta; Paul C. Messina

doi:10.1109/MC.2015.337

Quantum Molecular Dynamics in the Post-Petaflops Era

Nichols A. Romero
, Aiichiro Nakano
, Katherine M. Riley
, Fuyuki Shimojo
, Rajiv K. Kalia
, Priya Vashishta
, Paul C. Messina

Research output: Other contribution › peer-review

13 Scopus citations

Abstract

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.

Original language	English
DOIs	https://doi.org/10.1109/MC.2015.337
State	Published - Nov 1 2015
Externally published	Yes

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title = "Quantum Molecular Dynamics in the Post-Petaflops Era",

abstract = "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.",

author = "Romero, \{Nichols A.\} and Aiichiro Nakano and Riley, \{Katherine M.\} and Fuyuki Shimojo and Kalia, \{Rajiv K.\} and Priya Vashishta and Messina, \{Paul C.\}",

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doi = "10.1109/MC.2015.337",

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T1 - Quantum Molecular Dynamics in the Post-Petaflops Era

AU - Romero, Nichols A.

AU - Nakano, Aiichiro

AU - Riley, Katherine M.

AU - Shimojo, Fuyuki

AU - Kalia, Rajiv K.

AU - Vashishta, Priya

AU - Messina, Paul C.

PY - 2015/11/1

Y1 - 2015/11/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84959341728

U2 - 10.1109/MC.2015.337

DO - 10.1109/MC.2015.337

M3 - Other contribution

ER -

Quantum Molecular Dynamics in the Post-Petaflops Era

Abstract

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