Parallel molecular dynamics for silicon and silicon carbide: MPI, CUDA and CUDA-MPI implementation

2020 ◽  
Author(s):  
A. V. Utkin ◽  
V. M. Fomin ◽  
E. I. Golovneva
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Parallel Molecular Dynamics ◽  
Mpi Implementation

NAMD2: Greater Scalability for Parallel Molecular Dynamics

1999 ◽  
Vol 151 (1) ◽  
pp. 283-312 ◽  
Author(s):  
Laxmikant Kalé ◽  
Robert Skeel ◽  
Milind Bhandarkar ◽  
Robert Brunner ◽  
Attila Gursoy ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Parallel Molecular Dynamics

Parallel Molecular Dynamics Code Validation Through Bulk Silicon Thermal Conductivity Calculations

2003 ◽  
Author(s):  
Carlos J. Gomes ◽  
Marcela Madrid ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Single Crystals ◽  
Phonon Frequency ◽  
Interatomic Potential ◽  
Dispersion Relations ◽  
Bulk Silicon ◽  
Ghost Cell ◽  
Frequency Spectra ◽  
Parallel Molecular Dynamics

We have implemented a parallel molecular dynamics algorithm, which incorporates the Stillinger-Weber interatomic potential. The code was parallelized using a ghost cell atomic division approach, ensuring scaling with the number of processors and a significant increase in speed with respect to the serial version. The methodology is validated by computing the thermal conductivity and phonon frequency spectra of bulk silicon single crystals for different domain sizes at 1000K. The predicted thermal conductivities are consistent with the experimental value at that temperature. In addition, the phonon frequency spectra capture the properties expected from the dispersion relations for silicon.

Influence of microstructure on the diamond-machinability of hot-pressed silicon carbide: A molecular dynamics study

2019 ◽  
Vol 45 (17) ◽  
pp. 22872-22879
Author(s):  
Binbin Meng ◽  
Pei Qiu ◽  
Dandan Yuan ◽  
Shaolin Xu
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide
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