Parallel constraint solvers in molecular dynamics

Dnr:

SNIC 2016/3-67

Type:

SNAC Small

Principal Investigator:

Carl Christian Kjelgaard Mikkelsen

Affiliation:

Umeå universitet

Start Date:

2016-10-14

End Date:

2017-11-01

Primary Classification:

10105: Beräkningsmatematik

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 parallellism.