Parallel decomposition of the tight-binding fictitious Lagrangian algorithm for molecular dynamics simulations of semiconductors

Journal Article · Sun Jan 01 04:00:00 EST 1995 · Computers in Physics; (United States)

DOI:https://doi.org/10.1063/1.168535· OSTI ID:6835450

Yeh, M ^[1]; Kim, J ^[2]; Khan, F S ^[3]

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1. Department of Electrical Engineering, The Ohio State University, Columbus, Ohio 43210 (United States)
2. Department of Physics, The Ohio State University, Columbus, Ohio 43210 (United States)
3. Department of Electrical Engineering, The Ohio State University, Columbus, Ohio 43210 (United States) Department of Physics, Brookhaven National Laboratory, Upton, New York 11973 (United States)

We present a parallel decomposition of the tight-binding fictitious Lagrangian algorithm for the Intel iPSC/860 and the Intel Paragon parallel computers. We show that it is possible to perform long simulations, of the order of 10 000 time steps, on semiconducting clusters consisting of as many as 512 atoms, on a time scale of the order of 20 h or less. We have made a very careful timing analysis of all parts of our code, and have identified the bottlenecks. We have also derived formulas which can predict the timing of our code, based on the number of processors, message passing bandwidth, floating point performance of each node, and the set up time for message passing, appropriate to the machine being used. The time of the simulation scales as the square of the number of particles, if the number of processors is made to scale linearly with the number of particles. We show that for a system as large as 512 atoms, the main bottleneck of the computation is the orthogonalization of the wave functions, which consumes about 90% of the total time of the simulation.

• DOE Contract Number: AC02-76CH00016
• OSTI ID: 6835450
• Journal Information: Computers in Physics; (United States), Journal Name: Computers in Physics; (United States) Vol. 9:1; ISSN 0894-1866; ISSN CPHYE2
• Country of Publication: United States
• Language: English

Related Subjects

665000 -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
99 GENERAL AND MISCELLANEOUS
990200* -- Mathematics & Computers
ALGORITHMS
COMPUTER CALCULATIONS
COMPUTERIZED SIMULATION
FUNCTIONS
MATERIALS
MATHEMATICAL LOGIC
PARALLEL PROCESSING
PROGRAMMING
SEMICONDUCTOR MATERIALS
SIMULATION
WAVE FUNCTIONS