Title:	Storage Resources for Material and Reactivity Predictions under Extreme Conditions
DNr:	NAISS 2023/23-536
Project Type:	NAISS Small Storage
Principal Investigator:	Martin Rahm <martin.rahm@chalmers.se>
Affiliation:	Chalmers tekniska högskola
Duration:	2024-01-01 – 2025-01-01
Classification:	10407
Homepage:	http://www.rahmlab.com
Keywords:

Abstract

This request for a 1 500 GiB workspace on NSC is a continuation of SNIC 2022/23-568 (small storage) and is needed to supplement our medium compute application NAISS 2023/5-440, which does not come with a default allocation. Overall, the storage project will support ongoing research in quantum chemistry. We are mainly focused on two topics: (i) predicting pathways leading to astrochemically relevant materials and (ii) predicting novel properties of materials under high-pressure. The properties we are exploring include, but are not limited to, new polarity inverted bonds and a new transition metal chemistry in alkali and alkali earth elements. To this end, we are screening large numbers of structures and reaction pathways using structure search algorithms coupled to quantum chemical methods that generate large numbers of datafiles. We will additionally be using these storage resources to support initial tests that lay the groundwork for the Chalmers Initiative for Molecular Spectral Design Initiative, a project that relies on similar methodology and that is scheduled to start in 2023. In addition to enabling medium-term storage for active research, the storage space is required to periodically contain large numbers of temporary files, generated e.g., via phonon calculations and structure search optimization. We are currently at 74% of maximum capacity but are sometimes hampered by the risk of single jobs exceeding our allocation. We have had instances where we have not run some calculations due to an obvious chance of overfilling the allocation. We therefore request to increase our current allocation slightly, to 1.5TB, while keeping the file limit of 1.0 million files.