This document is a report for the dCSE-funded project that introduces k-point parallelism into VASP v5.2.2 on HECToR. In what follows I will briefly show why the performance of VASP is important on HECToR, how it is parallelized, and then I shall discuss the introduction of k-point parallelism into VASP and how I implemented what I will call k-point parallelized version of VASP. I shall then present the results of the k-point parallelized code and finally discuss the improvements in VASP that my work delivers.


Asimina Maniopoulou 2011-07-09