Database for launching vdW-DF methods
Title: Database for launching vdW-DF methods
SNIC Project: SNIC 2019/35-67
Project Type: SNIC Medium Storage
Principal Investigator: Per Hyldgaard <hyldgaar@chalmers.se>
Affiliation: Chalmers tekniska högskola
Duration: 2020-01-01 – 2021-01-01
Classification: 10304 10302 10407
Homepage: http://fy.chalmers.se/~hyldgaar/SNIC
Keywords:

Abstract

This application reflects that our Chalmers vdW-DF program is not only expanding but also changing in the character of our immediate research focus. Thanks to changes in internal and external funding, we are significantly increasing the participation from 3 persons (of which 2 seniors) (in the beginning of 2019) to 6 persons. Moreover, we are moving from a method-definition and coding focus to a proper method launching phase and for that we must provide documentation. To succeed with the documentation and the computational project (for which we have already gotten a LARGE SNIC allocation) we also need temporary as well as databse storage, i.e., the focus of this application. The hybrid calculations that we do are costly (in CPU time and in temporary storage) and we now have fully automatic scripts for running through benchmark suits with such hybrid calculations. Moreover we are moving to a focus on more bulk and surface testing and these foci require even more temporary storage (as there are many k point-wavefunction combinations during calculations). We therefore need to hold a lot of info while the test suit are actually being performed (and that is true for any given combination of a benchmark suit and functional). On top of that comes the need to hold these final results (energies and density files) for all system-functional combinations so as to make best use of the computational investments made. This is something we can cannot do now (in the present database) due to size limitation of previous storage allocations. However, we need it to be able to react fast when collaborators (or other functional users) ask us "why does this or that work for this or that system?" We therefore apply to have storage large enough so that we can hold a full database of both (ascii) results and density files so as to be able to quickly start additional analysis.