SNIC
SUPR
SNIC SUPR
Parallel constraint solvers in molecular dynamics
Dnr:

SNIC 2018/5-6

Type:

SNAC Small

Principal Investigator:

Carl Christian Kjelgaard Mikkelsen

Affiliation:

UmeƄ universitet

Start Date:

2018-02-01

End Date:

2019-02-01

Primary Classification:

10105: Computational Mathematics

Webpage:

Allocation

Abstract

Current constraint solvers in GROMACS converge linearly at best. Newton's method converges quadratically and the applicants current work is focused on writing a specialized linear solver which is can exploit the repetitive nature of real molecules such as proteins and fatty acids in order to achieve vector level and thread level parallellism.