TY - JOUR
T1 - Scalable molecular-dynamics algorithm suite for materials simulations
T2 - Design-space diagram on 1024 Cray T3E processors
AU - Shimojo, Fuyuki
AU - Campbell, Timothy J.
AU - Kalia, Rajiv K.
AU - Nakano, Aiichiro
AU - Vashishta, Priya
AU - Ogata, Shuji
AU - Tsuruta, Kenji
N1 - Funding Information:
This work is partially supported by AFOSR, ARO, DOE, NASA, NSF, and USC-LSU MURI. Benchmark tests were performed using the 1088-node Cray T3E computer at Department of Defense’s NAVO (Naval Oceanographic Office) Major Shared Resource Center under a DoD Challenge Applications Award.
PY - 2000/11/1
Y1 - 2000/11/1
N2 - A suite of scalable molecular-dynamics (MD) algorithms has been developed for materials simulations. The linear scaling MD algorithms encompass a wide spectrum of physical reality: (i) classical MD based on a many-body interatomic potential model; (ii) environment-dependent, variable-charge MD; (iii) quantum mechanical MD based on the tight-binding method; and (iv) self-consistent quantum MD based on the density functional theory. Benchmark tests on 1024 Cray T3E processors including 1.02-billion-atom many-body and 22 500-atom density functional MD simulations demonstrate that these algorithms are highly scalable. A design-space diagram spanning seven decades of system size and computational time is constructed for materials scientists to design an optimal MD simulation incorporating maximal physical realism within a given computational budget.
AB - A suite of scalable molecular-dynamics (MD) algorithms has been developed for materials simulations. The linear scaling MD algorithms encompass a wide spectrum of physical reality: (i) classical MD based on a many-body interatomic potential model; (ii) environment-dependent, variable-charge MD; (iii) quantum mechanical MD based on the tight-binding method; and (iv) self-consistent quantum MD based on the density functional theory. Benchmark tests on 1024 Cray T3E processors including 1.02-billion-atom many-body and 22 500-atom density functional MD simulations demonstrate that these algorithms are highly scalable. A design-space diagram spanning seven decades of system size and computational time is constructed for materials scientists to design an optimal MD simulation incorporating maximal physical realism within a given computational budget.
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U2 - 10.1016/S0167-739X(00)00087-X
DO - 10.1016/S0167-739X(00)00087-X
M3 - Article
AN - SCOPUS:0034318802
SN - 0167-739X
VL - 17
SP - 279
EP - 291
JO - Future Generation Computer Systems
JF - Future Generation Computer Systems
IS - 3
ER -