Title:	Storage Resources for Material and Reactivity Predictions under Extreme Conditions
DNr:	NAISS 2024/23-734
Project Type:	NAISS Small Storage
Principal Investigator:	Martin Rahm <martin.rahm@chalmers.se>
Affiliation:	Chalmers tekniska högskola
Duration:	2025-01-01 – 2026-01-01
Classification:	10407
Homepage:	http://www.rahmlab.com
Keywords:

Abstract

This request for a 5 000 GiB workspace on NSC is a continuation of NAISS 2023/23-536 (small storage, 1500 GiB) and is needed to supplement our medium compute application on NSC entitled “Material and Reactivity Predictions under Extreme Conditions”, due for renewal. 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. A selection of these materials is also subjected to prediction of electron phonon coupling, needed to estimate super conducting transition temperatures, which is the main reason why our storage requirements are expected to substantially increase during 2025. In other words, 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 110% of maximum storage capacity and repeatedly hit the storage soft limits. We expect a significant increase in storage needs in the year to come, not due to increases in permanent storage requirements, but due to periodically needing to do calculations that are more disk intensive than those we are currently undertaking. We therefore request to increase our current allocation from 1.5 TB to 5 TB, while increasing the file limit from 1.0 million to 2 million files. While we do not expect to hit 5 TB often, we kindly ask this request is granted in full, as we might otherwise not be able to perform certain key calculations.