papers
Publications (3)
physics.comp-ph2024
Breaking the Molecular Dynamics Timescale Barrier Using a Wafer-Scale System
Kylee Santos, Stan Moore, Tomas Oppelstrup +11
Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fiel…
cs.DC2024
Breaking the mold: overcoming the time constraints of molecular dynamics on general-purpose hardware
Danny Perez, Aidan Thompson, Stan Moore +11
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved w…
cs.DC2020
Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS
Rahulkumar Gayatri, Stan Moore, Evan Weinberg +5
The exascale race is at an end with the announcement of the Aurora and Frontier machines. This next generation of supercomputers utilize diverse hardware architectures to achieve t…