Crack Front Propagation and Fracture in a Graphite Sheet: A Molecular-Dynamics Study on Parallel Computers

1997 ◽  
Vol 78 (11) ◽  
pp. 2148-2151 ◽  
Author(s):  
Andrey Omeltchenko ◽  
Jin Yu ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Crack Front ◽  
Front Propagation ◽  
Parallel Computers ◽  
Graphite Sheet

Fracture of Nanophase Ceramics: A Molecular-Dynamics Study

1996 ◽  
Vol 457 ◽  
Author(s):  
Aiichiro Nakano ◽  
Rajiv K. Kalia ◽  
Andrey Omeltchenko ◽  
Kenji Tsuruta ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Silicon Nitride ◽  
Load Balancing ◽  
Molecular Dynamics Simulations ◽  
Dynamic Fracture ◽  
Parallel Computers ◽  
Fracture Surfaces ◽  
Affine Structures ◽  
Dynamics Simulations ◽  
Multiscale Algorithms

ABSTRACTNew multiscale algorithms and a load-balancing scheme are combined for molecular-dynamics simulations of nanocluster-assembled ceramics on parallel computers. Million-atom simulations of the dynamic fracture in nanophase silicon nitride reveal anisotropie self-affine structures and crossover phenomena associated with fracture surfaces.

Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers

2001 ◽  
Vol 138 (2) ◽  
pp. 143-154 ◽  
Author(s):  
Shuji Ogata ◽  
Elefterios Lidorikis ◽  
Fuyuki Shimojo ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Finite Element ◽  
Density Functional ◽  
Parallel Computers ◽  
Functional Approach ◽  
Electronic Density ◽  
Hybrid Finite Element

InAs/GaAs square nanomesas: Multimillion-atom molecular dynamics simulations on parallel computers

2003 ◽  
Vol 94 (10) ◽  
pp. 6762-6773 ◽  
Author(s):  
Xiaotao Su ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
Anupam Madhukar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Parallel Computers ◽  
Dynamics Simulations

IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers

1997 ◽  
Vol 08 (05) ◽  
pp. 1131-1140 ◽  
Author(s):  
J. Stadler ◽  
R. Mikulla ◽  
H.-R. Trebin
Keyword(s):  
Molecular Dynamics ◽  
Software Package ◽  
Large Scale ◽  
Md Simulation ◽  
Parallel Computers ◽  
Massively Parallel ◽  
Massively Parallel Computers ◽  
Communication Scheme ◽  
And Performance ◽  
Dynamics Simulations

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 1.23×109 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.

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