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:
Depts. of Comp. Sci., Matrls. Sci. & Eng., Phys. & Astron. and Biomed. Eng., Univ. of S. Cal., USA, and Conc. Comp. Lab. for Matrls. Simul., Biol. Comp. and Vis. Ctr., Depts. of Comp. Sci., Phys. ...;Depts. of Comp. Sci., Matrls. Sci. & Eng., Phys. & Astron. and Biomed. Eng., Univ. of S. Cal., USA, and Conc. Comp. Lab. for Matrls. Simul., Biol. Comp. and Vis. Ctr., Depts. of Comp. Sci., Phys. ...;Depts. of Comp. Sci., Matrls. Sci. & Eng., Phys. & Astron. and Biomed. Eng., Univ. of S. Cal., USA, and Conc. Comp. Lab. for Matrls. Simul., Biol. Comp. and Vis. Ctr., Depts. of Comp. Sci., Phys. ...;Naval Oceanographic Office, Stennis Space Center, MS 39529, USA. E-mail: tjcamp@navo.hpc.mil;Department of Applied Sciences, Yamaguchi University, Ube 755-8611, Japan. E-mail: ogata@po.cc.yamaguchi-u.ac.jp;Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi-Hiroshima 739-0046, Japan. E-mail: shimojo@minerva.ias.hiroshima-u.ac.jp;IT Modeling and Simulation, NASA Ames Research Center, Moffett Field, CA 94035-1000, USA. E-mail: saini@nas.nasa.gov
Venue:
Scientific Programming - Best papers from SC 2001
Year:
2002

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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%. 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.