A storage "Takeover" from project SNIC 2020/1-25.
Title: A storage "Takeover" from project SNIC 2020/1-25.
SNIC Project: SNIC 2020/14-29
Project Type: SNIC Small Storage
Principal Investigator: Michael Odelius <odelius@fysik.su.se>
Affiliation: Stockholms universitet
Duration: 2020-07-01 – 2021-07-01
Classification: 10407
Homepage: http://www.su.se/profiles/odelius
Keywords:

Abstract

The scientific motivation of our research is detailed in SNIC proposal 2020/1-25, but a brief summary is that we are using quantum chemical calculations to investigate electronic properties in dynamical systems such as molecular liquids and perovskite solar cell materials. Ab initio molecular dynamics simulations and periodic density functional theory calculations generate a lot of temporary files and data and also data that we are accumulating to be downloaded to our local computers for long-term data management. For an individual study, it typically includes trajectory files of several 1-10GB and electronic structure restart files of <1GB, and tens of thousands of files of sampled properties. We are several users in the group running several projects in parallell.