Computational Materials Design (Cmd..) Workshop: A Hands-on Workshop of First-Principles Calculations Online

ABSTRACT

Operation and results of Computational Materials Design (CMD (R)) Workshop held annually at Osaka University are reported from the perspective of an online format. The first CMD (R) workshop was held in 2002 with the goal of publicizing and disseminating first-principles calculation software that is essential for advanced research in materials science. In the past, participants gathered at venues such as those on campus at Osaka University and followed instructions directly using computers provided by the organizers connected to computer clusters. However, due to the coronavirus pandemic, it was necessary to change to an online format starting with the 37th Workshop in September 2020. Since the CMD (R) workshop required participants to connect to the Osaka University's computer clusters for hands-on training, they had to prepare in advance to connect to the computer clusters using their own computers through the Internet. For example, it was necessary to prepare a Linux environment running the X Window System for all participants. Organizers needed to instruct the participants to prepare their own computing environment for the hands-on training. The organizers needed to make thorough preparations prior to the workshop, and also make smart workarounds during the workshop to help the participants gain full benefit from the workshop. This paper presents and describes solutions to the problems inherent in holding this type of specialized hands-on workshop online, which focuses on both knowledge and real-life practice of advanced computational techniques for cutting-edge materials research.