THE COMPLEXITY OF PARALLEL SYMPLECTIC MOLECULAR-DYNAMICS ALGORITHMS

Authors
TROBEC R MERZEL F JANEZIC D
Citation
R. Trobec et al., THE COMPLEXITY OF PARALLEL SYMPLECTIC MOLECULAR-DYNAMICS ALGORITHMS, Journal of chemical information and computer sciences, 37(6), 1997, pp. 1055-1062
Citations number
35
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
37
Issue
6
Year of publication
1997
Pages
1055 - 1062
Database
ISI
SICI code
0095-2338(1997)37:6<1055:TCOPSM>2.0.ZU;2-V
Abstract
Parallelized algorithms for molecular dynamics integration, the explic it Leap-Frog-Verlet (LFV), the implicit Gauss-Legendre Runge-Kutta (GL RK), and the new Split Integration Symplectic Method (SISM) are descri bed and compared. All three methods are evaluated on a system of N lin ear molecules of the form H-(-C=C-)(r)-H with the number of atoms in t he chain equal to n = 2r + 2. The parallel algorithms, memory requirem ents, and the complexity of computations are estimated for all three m ethods. Run-time results of the implemented simulations are given for different high-performance computers.