2 papers
cs.DC2026
How far does a random forest generalize from a 54-run LAMMPS+SPICA benchmark?
Dennis Alves Pedersen, Paulo Henrique Leme Ramalho, Fábio Andrijauskas
Selecting near-optimal hybrid MPI+OpenMP configurations for molecular dynamics workloads on modern HPC clusters has traditionally required exhaustive empirical benchmarking, consum…
cs.DC2026
Strategies for Molecular Dynamics using Hybrid Systems: LAMMPS Use Case
Paulo Henrique Leme Ramalho, Dennis Alves Pedersen, Fábio Andrijauskas
The complexity of biomolecular simulations has substantially increased the demand for High-Performance Computing (HPC) infrastructures, particularly in molecular dynamics and coars…