Coupling of i-PI and ONETEP codes to enable large/petaScale simulations for first principles modeling of both electrons and nuclei for thousands of atoms

Nuclear quantum effects play important roles in systems containing hydrogen. Process that involve the effective elucidation of NQEs occur at finite temperature and can be tackled by Feynman’s Path-Integral approach. This involves the quantum mechanical treatment of both electrons and nuclei. Advanced techniques in molecular dynamics coupled with high performance computing resources can aid such studies. The goal of this project is to make available the platform for the studies of extended systems in which quantifying quantum fluctuations is of optimal importance. We have implemented a server-client model which allows large-scale atomistic simulation by interfacing two programs, ONETEP and i-PI. The implementation will allow the study of processes involving light nuclei. The coupling of these two codes enables petascale simulations for first principle modeling of both electrons and nuclei of thousands of atoms. The application has been successfully enabled on the Intel Knight-Landing partition of the Tier-0 CINECA computing resource and successful tests have been performed. Some preliminary results as well as scalability profiles are shown in this report.