106 citations · 824 across the 47 of their papers we have counts for
3 papers · 1 filter
Cyclic Data Streaming on GPUs for Short Range Stencils Applied to Molecular Dynamics
Martin Rose, Simon Homes, Lukas Ramsperger +3
In the quest for highest performance in scientific computing, we present a novel framework that relies on high-bandwidth communication between GPUs in a compute cluster. The framew…
Semantic interoperability and characterization of data provenance in computational molecular engineering
M. T. Horsch, C. Niethammer, G. Boccardo +11
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engin…
Computational molecular engineering as an emerging technology in process engineering
Martin Horsch, Christoph Niethammer, Jadran Vrabec +1
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for furthe…