BEGIN:VCALENDAR
VERSION:2.0
PRODID:Linklings LLC
BEGIN:VTIMEZONE
TZID:Europe/Stockholm
X-LIC-LOCATION:Europe/Stockholm
BEGIN:DAYLIGHT
TZOFFSETFROM:+0100
TZOFFSETTO:+0200
TZNAME:CEST
DTSTART:19700308T020000
RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0200
TZOFFSETTO:+0100
TZNAME:CET
DTSTART:19701101T020000
RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTAMP:20260421T090514Z
LOCATION:Plenary Room (Bldg. 6 - 001)
DTSTART;TZID=Europe/Stockholm:20260629T194600
DTEND;TZID=Europe/Stockholm:20260629T194700
UID:submissions.pasc-conference.org_PASC26_sess124_pos134@linklings.com
SUMMARY:Maintainable, Sustainable, and Generalisable Datalayouts and Vecto
 risation for Rigid Body Molecular Dynamics
DESCRIPTION:Samuel James Newcome, Luis Gall, David Martin, Markus Mühlhäuß
 er, and Hans-Joachim Bungartz (Technical University of Munich)\n\nls1-MarD
 yn (ls1) is a Molecular Dynamics (MD) simulator designed for large-scale s
 imulations of multi-site molecules and has been successfully used in a var
 iety of scientific studies. It represents molecules as rigid bodies compos
 ed of multiple interaction sites that each exert forces on their neighbour
 s, which are determined by those molecules with centre-of-masses within so
 me cutoff distance. Past works have integrated the modern algorithm-select
 ion particle simulation library, AutoPas, into ls1, replacing its older pa
 rticle container and force calculation mechanisms. However, limitations of
  AutoPas confine this integration to only single-site molecules.\n\nThe ma
 in challenge lies in extending AutoPas’s compile-time automatic Structure-
 of-Array generation, which is unsuitable for variable site counts per mole
 cule. In this work, we will discuss adding this functionality, including a
  novel data layout for this molecular representation, better suited for ve
 ctorisation, and explore modern C++20 features to mitigate the otherwise i
 ncreased code complexity. \n\nAdditionally, we wish to avoid the maintaina
 bility and sustainability issues of ls1's vectorisation, where a different
  version of the force calculation needs to be implemented for each instruc
 tion set. To address this, we have introduced Google Highway to replace ha
 nd-written vector instructions with a portable, maintainable solution, and
  we will discuss its performance and its limitations.\n\n
END:VEVENT
END:VCALENDAR