Extra storage for computing project proposal NAISS 2024/5-213
Title: Extra storage for computing project proposal NAISS 2024/5-213
DNr: NAISS 2024/23-269
Project Type: NAISS Small Storage
Principal Investigator: Tore Brinck <tore@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2024-05-01 – 2025-05-01
Classification: 10407
Homepage: https://www.kth.se/che/tfk/staff/seniors/brinck-1.80061


As part of the computing project SNIC 2024/5-213 we are extending and applying the Molecular Surface Property Approach (MSPA) to periodic systems and large nanoparticles. The MSPA approach takes as input charge density files of individual bands and wavefunction files fobtainde rom periodic DFT calculations using VASP and GPAW. As the systems grow these files becomes very large. We are therefore applying for additional storage up to 5000 GiB to account for future needs. The Molecular Surface Property Approach (MASP) is used to analyze and predict chemical interactions of molecules, nanoparticles as well as extended surfaces, and has e.g. applications in electrochemistry and heterogeneous catalysis. The MASP approach is discussed in more detail in the application of the computing project. We also use other tools for analyzing VASP calculations, e.g. for calculating crystal orbital Hamilton population (COHP) analysis, projected density of states (PDOS), and Bader charges. These tools also require temporary storage similar files as MASP. In addition to need of storage space for MASP and electronic structure calculations (VASP), we also perform classical MD simulations using Gromacs of methane hydrate formation. This involve multiple microsecond long simulations, and the trajectory files need to be stored and anlyzed in detail. Thus relative large storage is needed.