Development and performance of a mixed OpenMP/MPI quantum Monte Carlo code

摘要

An OpenMP version of a Quantum Monte Carlo (QMC) code has been developed. The original parallel MPI version of the QMC code was developed by the Electronic Structure of Solids HPCI consortium in Collaboration with EPCC. This code has been highly successful, and has resulted in numerous publications Based on results generated on the National Cray MPP systems at EPCC. Recent interest has focused on Also utilizing shared-memory parapllelism in the code since future HPC systems are expected to comprise