We report on implementation and performance of the program IMD, designed for short range molecular dynamics simulations on massively parallel computers. After a short explanation of the cell-based algorithm, its exten...
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We report on implementation and performance of the program IMD, designed for short range molecular dynamics simulations on massively parallel computers. After a short explanation of the cell-based algorithm, its extension to parallel computers as well as two variants of the communication scheme are discussed. We provide performance numbers for simulations of different sizes and compare them with values found in the literature. Finally we describe two applications, namely a very large scale simulation with more than 1.23 x 10(9) atoms, to our knowledge the largest published MD simulation up to this day and a simulation of a crack propagating in a two-dimensional quasicrystal.
The Discrete Element Method (DEM) recently presents numerical tool widely used in simulation of heterogeneous solids. The method captures dynamic behaviour of solid by considering motion and interaction of material pa...
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ISBN:
(纸本)9789955285946
The Discrete Element Method (DEM) recently presents numerical tool widely used in simulation of heterogeneous solids. The method captures dynamic behaviour of solid by considering motion and interaction of material particles. The most computationally expensive procedure of the DEM is search of contacts for particles, therewith each pair of colliding particles has to be identified. To investigate and accelerate computational performance of the DEM, computational performance study of two popular cell and sorting contact search algorithms was done in the present work. Both algorithms are implemented into DEMMAT code. Series of numerical tests was conducted for the above purposes by considering distributed filling of hopper. Mono-sized and poly-dispersed assemblies of elastic spherical particles were examined and computational performance during particle flow is illustrated.
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