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4th Euromicro Workshop on Parallel and Distributed Processing (PDP '96)
Ab-initio Molecular Dynamics Calculations: A Parallel Implementation of the Car-Parrinello Method
PORTUGAL
January 24-January 26
ISBN: 0-8186-7376-1
ASCII Text
x 
 
R. Di Felice, M.L. Mantovani, C.M. Bertoni, "Ab-initio Molecular Dynamics Calculations: A Parallel Implementation of the Car-Parrinello Method," Parallel, Distributed, and Network-Based Processing, Euromicro Conference on, pp. 0109, 4th Euromicro Workshop on Parallel and Distributed Processing (PDP '96), 1996.
 
 
BibTex
x
 
@article{ 10.1109/EMPDP.1996.500576,
author = {R. Di Felice and M.L. Mantovani and C.M. Bertoni},
title = {Ab-initio Molecular Dynamics Calculations: A Parallel Implementation of the Car-Parrinello Method},
journal ={Parallel, Distributed, and Network-Based Processing, Euromicro Conference on},
volume = {0},
year = {1996},
isbn = {0-8186-7376-1},
pages = {0109},
doi = {http://doi.ieeecomputersociety.org/10.1109/EMPDP.1996.500576},
publisher = {IEEE Computer Society},
address = {Los Alamitos, CA, USA},
}
 
 
RefWorks Procite/RefMan/Endnote
x 
 
TY - CONF
JO - Parallel, Distributed, and Network-Based Processing, Euromicro Conference on
TI - Ab-initio Molecular Dynamics Calculations: A Parallel Implementation of the Car-Parrinello Method
SN - 0-8186-7376-1
SP
EP
A1 - R. Di Felice,
A1 - M.L. Mantovani,
A1 - C.M. Bertoni,
PY - 1996
KW - fast Fourier transforms; physics computing; parallel algorithms; ab initio calculations; wave functions; molecular dynamics method; ab-initio molecular dynamics calculations; parallel Car-Parrinello method; first principles molecular dynamics simulations; Parallel Virtual Machine; CRAY-T3D computer; Single Program Multiple Data level; electronic wavefunctions; condensed matter system; plane-wave basis; fast Fourier transforms; electronic states
VL - 0
JA - Parallel, Distributed, and Network-Based Processing, Euromicro Conference on
ER -
 
R. Di Felice, INFM, Univ. di Roma, Italy
M.L. Mantovani, INFM, Univ. di Roma, Italy
C.M. Bertoni, INFM, Univ. di Roma, Italy
Abstract: We present a parallel implementation of the Car-Parrinello method (1985) for first principles molecular dynamics simulations, in the Parallel Virtual Machine (PVM, version 3.3.4) environment on the CRAY-T3D computer. Parallelism is achieved at the Single Program Multiple Data (SPMD) level, dividing among processors the calculations on different columns of a large matrix, containing the electronic wavefunctions of a condensed matter system object of the simulation, written in a plane-wave basis. Fast Fourier Transforms (FFTs) of these electronic states are the heaviest computations in the program. Communications are avoided an most of the code, except where the columns must be orthogonalized among each other. Even if it is not possible to make parallel the whole code, we have reached a parallel implementation of the most time-consuming part. We get an excellent behaviour of this part, and a satisfactory global behaviour.
Index Terms:
fast Fourier transforms; physics computing; parallel algorithms; ab initio calculations; wave functions; molecular dynamics method; ab-initio molecular dynamics calculations; parallel Car-Parrinello method; first principles molecular dynamics simulations; Parallel Virtual Machine; CRAY-T3D computer; Single Program Multiple Data level; electronic wavefunctions; condensed matter system; plane-wave basis; fast Fourier transforms; electronic states
Citation:
R. Di Felice, M.L. Mantovani, C.M. Bertoni, "Ab-initio Molecular Dynamics Calculations: A Parallel Implementation of the Car-Parrinello Method," pdp, pp.0109, 4th Euromicro Workshop on Parallel and Distributed Processing (PDP '96), 1996
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