Scalable Atomistic Simulation Algorithms for Materials Research | Zendy

Aiichiro Nakano | Zendy; Rajiv K. Kalia | Zendy; Priya Vashishta | Zendy; Timothy J. Campbell | Zendy; Shūji Ogata | Zendy; Fuyuki Shimojo | Zendy; Subhash Saini | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Scalable Atomistic Simulation Algorithms for Materials Research

Author(s) -

Aiichiro Nakano,

Rajiv K. Kalia,

Priya Vashishta,

Timothy J. Campbell,

Shūji Ogata,

Fuyuki Shimojo,

Subhash Saini

Publication year - 2002

Publication title -

scientific programming

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.269

H-Index - 36

eISSN - 1875-919X

pISSN - 1058-9244

DOI - 10.1155/2002/203525

Subject(s) - computer science , scalability , computational science , octree , algorithm , linear scale , parallel computing , geodesy , database , geography

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

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research