TY - GEN
T1 - Collaborative simulation grid
T2 - 2002 IEEE/ACM Conference on Supercomputing, SC 2002
AU - Kikuchi, Hideaki
AU - Kalia, Rajiv K.
AU - Nakano, Aiichiro
AU - Vashishta, Priya
AU - Iyetomi, Hiroshi
AU - Ogata, Shuji
AU - Kouno, Takahisa
AU - Shimojo, Fuyuki
AU - Tsuruta, Kenji
AU - Saini, Subhash
N1 - Funding Information:
The work at LSU was partially supported by AFOSR, ARL, DOE, NASA, NSF, USC-Berkeley-Princeton-LSU DURINT, and Louisiana Board of Regents. Programs have been developed using parallel computers at the NASA Ames Research Center and the 166-processor PC cluster at the Concurrent Computing Laboratory for Materials Simulations (CCLMS) at Louisiana State University. The work in Japan was supported by the Japan Science and Technology Corporation, Research and Development Program for Applying Advanced Computational Science and Technology.
Publisher Copyright:
© 2002 IEEE.
PY - 2002
Y1 - 2002
N2 - A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation based on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.
AB - A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation based on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.
KW - Density functional theory
KW - Grid application
KW - Molecular dynamics
KW - Multiscale simulation
KW - Quantum mechanics
UR - http://www.scopus.com/inward/record.url?scp=85117180198&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85117180198&partnerID=8YFLogxK
U2 - 10.1109/SC.2002.10013
DO - 10.1109/SC.2002.10013
M3 - Conference contribution
AN - SCOPUS:85117180198
T3 - Proceedings of the International Conference on Supercomputing
BT - Proceedings of the IEEE/ACM SC 2002 Conference, SC 2002
PB - Association for Computing Machinery
Y2 - 16 November 2002 through 22 November 2002
ER -