A DOMAIN DECOMPOSITION PARALLEL-PROCESSING ALGORITHM FOR MOLECULAR-DYNAMICS SIMULATIONS OF POLYMERS

We describe in this paper a domain decomposition molecular dynamics al gorithm for use on distributed memory parallel computers which is capa ble of handling systems containing rigid bond constraints and three- a nd four-body potentials as well as non-bonded potentials. The algorith m has been successfully implemented on the Fujitsu 1024 processor elem ent AP1000 machine. The performance has been compared with and benchma rked against the alternative cloning method of parallel processing [D. Brown, J.H.R. Clarke, M. Okuda and T. Yamazaki, J. Chem. Phys., 100 ( 1994) 1684] and results obtained using other scalar and vector machine s. Two parallel versions of the SHAKE algorithm, which solves the bond length constraints problem, have been compared with regard to optimis ing the performance of this procedure.