Next: Introduction to parallel
Data-parallel molecular dynamics with neighbor-lists
Ole H. Nielsen
Abstract:
We report on a data-parallel classical molecular dynamics
algorithm and its implementation on Connection Machines CM-5
and CM-200 using CM-Fortran, a Fortran-90 dialect.
A grid-based spatial decomposition of the atomic system is used
for parallelization. Our previous algorithm on the CM's
calculated all forces in the nearby region. A different algorithm
using classical Verlet neighbor lists is more efficient,
when implemented on the CM-5 with its indirect addressing
hardware. The code has been used for extensive simulations
on a 128-node CM-5E, and performance measurements are reported.
Ole Holm Nielsen
Thu Aug 24 15:57:03 MET DST 1995