exa-PD: A scalable high-performance workflow for multi-element phase diagram construction
Distributed, Parallel, and Cluster Computing
Summary
The authors present Exa-PD, a tool that helps build detailed phase diagrams for materials made of several elements. It uses computer simulations called molecular dynamics and Monte Carlo, running many of them at once to explore how materials behave at different temperatures and compositions. These simulation results are then used with a method called CALPHAD to create accurate phase diagrams. The workflow is managed to run efficiently on many processors at the same time.
Authors
Zhuo Ye, Feng Zhang, Maxim Moraru, Weiyi Xia, Ying Wai Li, Yongxin Yao, Cai-Zhuang Wang
Abstract
Exa-PD is a highly parallelizable workflow designed for the construction of multi-element phase diagrams (PDs). It uses standard sampling techniques, molecular dynamics (MD) and Monte Carlo (MC) as implemented in the LAMMPS package, to simultaneously sample multiple phases over a fine temperature-composition mesh for free-energy calculations. Parsl serves as the global workflow engine, coordinating large ensembles of MD and MC tasks to achieve massive parallelization with strong scalability. The resulting free energies of liquid and solid phases are then fed to CALPHAD modeling via the PyCalphad package to construct multi-element PDs.