Optimization and parallelization of a force field for silicon using OpenMP ☆

Published: 1 September 2002| Version 1 | DOI: 10.17632/dhhdckptwr.1
Stefan Goedecker


Abstract The force field by Lenosky and coworkers is the latest force field for silicon which is one of the most studied materials. It has turned out to be highly accurate in a large range of test cases. The optimization and parallelization of this force field using OpenMp and Fortran90 is described here. The optimized program allows us to handle a very large number of silicon atoms in large scale simulations. Since all the parallelization is hidden in a single subroutine that returns the total energi... Title of program: siliconiap Catalogue Id: ADQI_v1_0 Nature of problem Condensed matter physics. Versions of this program held in the CPC repository in Mendeley Data ADQI_v1_0; siliconiap; 10.1016/S0010-4655(02)00466-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics