1 citations · 1 across the 10 of their papers we have counts for
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Making Room for AI: Multi-GPU Molecular Dynamics with Deep Potentials in GROMACS
Luca Pennati, Andong Hu, Ivy Peng +2
GROMACS is a de-facto standard for classical Molecular Dynamics (MD). The rise of AI-driven interatomic potentials that pursue near-quantum accuracy at MD throughput now poses a si…
Enabling AI Deep Potentials for Ab Initio-quality Molecular Dynamics Simulations in GROMACS
Andong Hu, Luca Pennati, Stefano Markidis +1
State-of-the-art AI deep potentials provide ab initio-quality results, but at a fraction of the computational cost of first-principles quantum mechanical calculations, such as dens…
Boosting Performance of Iterative Applications on GPUs: Kernel Batching with CUDA Graphs
Jonah Ekelund, Stefano Markidis, Ivy Peng
Graphics Processing Units (GPUs) have become the standard in accelerating scientific applications on heterogeneous systems. However, as GPUs are getting faster, one potential perfo…
OpenCUBE: Building an Open Source Cloud Blueprint with EPI Systems
Ivy Peng, Martin Schulz, Utz-Uwe Haus +8
OpenCUBE aims to develop an open-source full software stack for Cloud computing blueprint deployed on EPI hardware, adaptable to emerging workloads across the computing continuum.…
Understanding Data Movement in AMD Multi-GPU Systems with Infinity Fabric
Gabin Schieffer, Ruimin Shi, Stefano Markidis +3
Modern GPU systems are constantly evolving to meet the needs of computing-intensive applications in scientific and machine learning domains. However, there is typically a gap betwe…