SUPR
Large scale molecular simulations of flow
Dnr:

NAISS 2023/23-471

Type:

NAISS Small Storage

Principal Investigator:

Berk Hess

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2023-09-29

End Date:

2024-07-01

Primary Classification:

20301: Applied Mechanics

Webpage:

Allocation

Abstract

This storage is needed for two projects running under my VR grants on allocation NAISS 2023/5-279. Most of the storage is needed for large-scale molecular dynamics simulations of flow. Here is simulate the spreading of droplets on surfaces and the shearing of droplets between walls. The systems consist of millions of atoms and therefore produce large amount of output. Coordinate and velocity of all atoms are stored, rather infrequently, as well as flow fields which are generated using in-situ analysis to minimize the size of the output data as well as the required post-processing time.