TY - JOUR
T1 - On the performance of an automated Verlet neighbor list algorithm for large systems on a vector processor
AU - Chialvo, Ariel A.
AU - Debenedetti, Pablo G.
N1 - Funding Information:
The authors gratefully acknowledge the financial support the the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences (Grant DE-FGO2-87ER13714). Calculations were performed on a CRAY Y-MP/432 machine located at the Florida State University Supercomputer Computations Research Institute, which is partially funded by the DE-FGO2-85ER2500. P.G.D. gratefully acknowledges the generous support of the Camille and Henry Dreyfus Foundation, through a 1989 Teacher—Scholar Award.
PY - 1991/4/1
Y1 - 1991/4/1
N2 - An automated version of the Verlet neighbor list algorithm in which the optimum neighbor list radius (SKIN) increases with the system size (N) shows an almost linear CPU time versus N dependence over the range 102 < N < 104. The algorithm's speed is comparable to that of a Link-Cell code (Grest et al., 1989), and much higher than that achieved by using "recommended" values for the neighbor list radius and update frequency, especially for large systems.
AB - An automated version of the Verlet neighbor list algorithm in which the optimum neighbor list radius (SKIN) increases with the system size (N) shows an almost linear CPU time versus N dependence over the range 102 < N < 104. The algorithm's speed is comparable to that of a Link-Cell code (Grest et al., 1989), and much higher than that achieved by using "recommended" values for the neighbor list radius and update frequency, especially for large systems.
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U2 - 10.1016/0010-4655(91)90046-N
DO - 10.1016/0010-4655(91)90046-N
M3 - Article
AN - SCOPUS:0026140420
SN - 0010-4655
VL - 64
SP - 15
EP - 18
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 1
ER -