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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
