Taweetham Limpanuparb, Josh Milthorpe, Alistair P. Rendell
Journal of Computational Chemistry, Volume 35, Issue 28
Publication year: 2014
Use of the modern parallel programming language X10 for computing long-range Coulomb and exchange interactions is presented. By using X10, a partitioned global address space language with support for task parallelism and the explicit representation of data locality, the resolution of the Ewald operator can be parallelized in a straightforward manner including use of both intranode and internode parallelism. We evaluate four different schemes for dynamic load balancing of integral calculation using X10’s work-stealing runtime, and report performance results for long-range HF energy calculation of large molecule/high-quality basis running on up to 1024 cores of a high-performance cluster machine.