Scalable atomistic simulation algorithms for materials research

Authors:
Aiichiro Nakano;Rajiv K. Kalia;Priya Vashishta;Timothy J. Campbell;Shuji Ogata;Fuyuki Shimojo;Subhash Saini
Affiliations:
Louisiana State University;Louisiana State University;Louisiana State University;Logicon Inc. and Naval Oceanographic Office Major Shared Resource Center;Yamaguchi University, Japan;Hiroshima University, Japan;NASA Ames Research Center
Venue:
Proceedings of the 2001 ACM/IEEE conference on Supercomputing
Year:
2001

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Abstract

A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorithms are presented for molecular dynamics (MD) simulations and quantum-mechanical (QM) calculations based on the density functional theory. Performance tests have been carried out on 1,088-processor Cray T3E and 1,280-processor IBM SP3 computers. The linear-scaling algorithms have enabled 6.44-billion-atom MD and 111,000-atom QM calculations on 1,024 SP3 processors with parallel efficiency well over 90%. The production-quality programs also feature wavelet-based computational-space decomposition for adaptive load balancing, spacefilling-curve-based adaptive data compression with user-defined error bound for scalable I/O, and octree-based fast visibility culling for immersive and interactive visualization of massive simulation data.