Scalable and portable implementation of the fast multipole method on parallel computers

• Published in: Computer physics communications Vol. 153; no. 3; pp. 445 - 461
• Main Authors: Ogata, Shuji, Campbell, Timothy J, Kalia, Rajiv K, Nakano, Aiichiro, Vashishta, Priya, Vemparala, Satyavani
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01-07-2003; Elsevier Science
• Subjects: Computer modeling and simulation; Computers in experimental physics; Coulomb interaction; Exact sciences and technology; Fast multipole method; Instruments, apparatus, components and techniques common to several branches of physics and astronomy; Parallel computation; Periodic boundary conditions; Physics; Stress calculation; 02.70.-c; Periodic boundary conditions; Fast multipole method; Parallel computation; Stress calculation; 02.60.-x; Coulomb interaction; Boundary conditions; Stress analysis; Computer program; Charged particles
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/S0010-4655(03)00246-7

A scalable and portable Fortran code is developed to calculate Coulomb interaction potentials of charged particles on parallel computers, based on the fast multipole method. The code has a unique feature to calculate microscopic stress tensors due to the Coulomb interactions, which is useful in constant-pressure simulations and local stress analyses. The code is applicable to various boundary conditions, including periodic boundary conditions in two and three dimensions, corresponding to slab and bulk systems, respectively. Numerical accuracy of the code is tested through comparison of its results with those obtained by the Ewald summation method and by direct calculations. Scalability tests show the parallel efficiency of 0.98 for 512 million charged particles on 512 IBM SP3 processors. The timing results on IBM SP3 are also compared with those on IBM SP4.