Experiences with asynchronous parallel molecular dynamics simulations

1996 ◽  
pp. 213-218 ◽  
Author(s):  
Marcus Dormanns ◽  
Walter Sprangers
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations ◽  
Asynchronous Parallel

PARALLEL MOLECULAR DYNAMICS SIMULATIONS OF ORGANIC MATERIALS

1994 ◽  
Vol 05 (02) ◽  
pp. 295-298 ◽  
Author(s):  
STEVE PLIMPTON ◽  
BRUCE HENDRICKSON
Keyword(s):  
Molecular Dynamics ◽  
Parallel Algorithms ◽  
Molecular Dynamics Simulations ◽  
Parallel Algorithm ◽  
Communication Cost ◽  
Dynamics Model ◽  
Organic Systems ◽  
Intel Paragon ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations

A new parallel algorithm suitable for molecular dynamics simulations of organic systems is presented. It reduces the communication cost and memory requirements of other commonly-used parallel algorithms by a factor of [Formula: see text] where P is the number of processors. The algorithm has been implemented in a CHARMM-like molecular dynamics model and its performance on 1024-processor nCUBE 2 and Intel Paragon machines is discussed.

Massively parallel molecular dynamics simulations with EAM potentials

1997 ◽  
Vol 142 (1-4) ◽  
pp. 9-21 ◽  
Author(s):  
C. S. Becquart ◽  
K. M. Decker ◽  
C. Domain ◽  
J. Ruste ◽  
Y. Souffez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Massively Parallel ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations
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