Title :
Tight binding molecular dynamics
Author :
Goedecker, S. ; Colombo, L.
Author_Institution :
Theory Center, Cornell Univ., Ithaca, NY, USA
Abstract :
With a new and intrinsically parallel algorithm for tight binding molecular dynamics we obtain a performance of 9.4 Gigaflops per million dollar on a cluster of 8 Hewlett Packard workstations in a simulation of 216 Silicon atoms. One time step with this new algorithm takes as much time for the 216 atom system as one time step with a conventional algorithm on a NEC-SX3 supercomputer. In addition, the linear sealing of new algorithm allows us to calculate systems of unprecedented size which are not any more accessible by the combination of standard algorithms and vector supercomputers
Keywords :
Hewlett Packard computers; chemistry computing; parallel algorithms; performance evaluation; physics computing; workstations; 216 atom system; 3.4 GFLOPS; Hewlett Packard workstations; NEC-SX3 supercomputer; linear sealing; parallel algorithm; simulation; standard algorithms; tight binding molecular dynamics; vector supercomputers; Chemistry; Clustering algorithms; Orbital calculations; Parallel algorithms; Quantum mechanics; Silicon; Software libraries; Supercomputers; Vectors; Workstations;
Conference_Titel :
Supercomputing '94., Proceedings
Conference_Location :
Washington, DC
Print_ISBN :
0-8186-6605-6
DOI :
10.1109/SUPERC.1994.344331
