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10th PDC-SeRC seminar on "Quantum Chemistry on modern HPC systems: Challenges and opportunities"

Welcome to the tenth PDC-SeRC seminar! PDC and SeRC are hosting a series of seminars about e-Science where SeRC members and other interested researchers and students can meet to exchange ideas and listen to inspiring e-Science presentations by outstanding researchers.

Time: Thu 2018-12-06 12.00 - 13.00

Location: SeRC meeting room at PDC, 5th floor Teknikringen 14, KTH

Participating: Prof. Zilvinas Rinkevicius, Department of Theoretical Chemistry and Biology, KTH

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Abstract

Modern HPC systems with their heterogeneous compute node structure, and complex memory hierarchy, pose a significant challenge for conventional quantum chemistry software packages. The main reason why quantum chemistry software packages underperform on HPC systems is the dated code base, which in most cases has been developed in the 80s-90s last century. In this talk, I will present our efforts to develop the VeloxChem program from “scratch” - the aim is for this new program to become the leading quantum chemistry software for HPC systems. Apart from introducing the VeloxChem program, I will also discuss various challenges we encountered during the development process: load balancing in hybrid OpenMP/MPI code with non-homogeneous workloads, vectorization of computationally intensive parts, etc.

Registration

A light lunch will be provided, so please register here  for this event since a list of participants is needed for administrative purposes (like figuring out how many lunches to order!).