BEGIN:VCALENDAR VERSION:2.0 PRODID:Linklings LLC BEGIN:VTIMEZONE TZID:America/Chicago X-LIC-LOCATION:America/Chicago BEGIN:DAYLIGHT TZOFFSETFROM:-0600 TZOFFSETTO:-0500 TZNAME:CDT DTSTART:19700308T020000 RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=2SU END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:-0500 TZOFFSETTO:-0600 TZNAME:CST DTSTART:19701101T020000 RRULE:FREQ=YEARLY;BYMONTH=11;BYDAY=1SU END:STANDARD END:VTIMEZONE BEGIN:VEVENT DTSTAMP:20260202T201804Z LOCATION:240 DTSTART;TZID=America/Chicago:20251116T112000 DTEND;TZID=America/Chicago:20251116T113000 UID:submissions.supercomputing.org_SC25_sess119_misc183@linklings.com SUMMARY:Speeding Up Phonon Dynamic Structure Factor Calculations in Phonop y with GPU-Accelerated Computing DESCRIPTION:Philip Fackler (Oak Ridge National Laboratory)\n\nWe utilized high-performance computing techniques, including GPU accelerators, to spee d up calculations of the phonon dynamic structure factor used to model spe ctroscopy data measured at neutron and x-ray scattering facilities. This f aster workflow is a first step toward experimental steering, enabling faci lity users to make informed decisions during beam time rather than after r eturning to their home institutions. A collection of functions in Phonopy, a mostly serial Python+C code, was identified as a bottleneck for high-fi delity calculations utilizing hundreds of thousands of points in reciproca l space. We created a proxy application replicating Phonopy’s π‘Ÿπ‘’π‘›_π‘‘π‘¦π‘›π‘Žπ‘šπ‘–π‘_ π‘ π‘‘π‘Ÿπ‘’π‘π‘‘π‘’π‘Ÿπ‘’_𝑓 π‘Žπ‘π‘‘π‘œπ‘Ÿ function and used the Numba and CuPy libraries to run on the latest NVIDIA GH200 and AMD MI300A GPU accelerators. Two representati ve use cases, CaHgO2 and CsSnBr3, showed speedups of up to 10Γ— and 15Γ—, re spectively. The utilization of high-performance computing accelerators sho wcases the potential use of Oak Ridge Leadership Computing Facility resour ces to rapidly analyze experimental data from the Spallation Neutron Sourc e at Oak Ridge National Laboratory.\n\nRecording: Livestreamed, Recorded\n \nRegistration Category: Technical Program Reg Pass, Workshop Reg Pass\n\n Session Chairs: Justin Wozniak (Argonne National Laboratory (ANL), Univers ity of Chicago); Nicholas Schwarz (Argonne National Laboratory (ANL)); and Hannah Parraga (Argonne National Laboratory (ANL))\n\n END:VEVENT END:VCALENDAR