A dynamic load-balancing algorithm for molecular dynamics simulation on multi-processor systems

Abstract A new algorithm for dynamic load-balancing on multi-processor systems and its application to the molecular dynamics simulation of the spinodal phase separation are presented. The load-balancer is distributed among the processors and embedded in the application itself. Tests performed on a transputer network show that the load-balancer behaves almost ideally in this application. The same approach can be easily extended to different multi-processor topologies or applications.

On the systolic calculation of all-pairs interactions using transputer arrays

Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers

Molecular orbital calculations at HF and MP2 levels have been performed using the 6-3IG** basis set for full geometry optimization of the phenylenediamine isomers. Our results show that only a transoid conformer is found for o-phenylenediamine, whereas cis and trans conformers exist for m- and p-phenylenediamine. Vibrational normal modes have been also analyzed for the gas phase and in chloroform solution, and compared with experimental data we have obtained using FTIR spectroscopy. © 1998 Elsevier Science B.V.