PROGRESS IN THE DEVELOPMENT OF A MOLECULAR-DYNAMICS CODE FOR HIGH-ENERGY CASCADE STUDIES

We discuss recent progress in the development of a new molecular dynamics program for studies of high-energy displacement cascades. The new code, termed MOLDY-CASK, implements a vectorized algorithm to calculate the forces between atoms. Timing runs show a large increase in efficiency when compared to other, not fully vectorized MD codes. The code also implements several types of isotropic many-body interatomic potentials as well as three-body potentials for semiconductors. We present preliminary results of a 25 keV cascade in Cu where the calculation has been carried out in a computational cell containing 500 000 atoms.