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

Published: 01-07-2003| Version 1 | DOI: 10.17632/hmf8p8fk46.1
Shuji Ogata,
Timothy J Campbell,
Rajiv K Kalia,
Aiichiro Nakano,
Priya Vashishta,
Satyavani Vemparala


Abstract 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... Title of program: FMMP Catalogue Id: ADRX_v1_0 Nature of problem Parallel computations of Coulomb potentials, forces, and stress tensors for a collection of charged particles. Versions of this program held in the CPC repository in Mendeley Data ADRX_v1_0; FMMP; 10.1016/S0010-4655(03)00246-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)