Nanotoxicology studies toxicity of nanomaterials and has been widely applied in biomedical
researches to explore toxicity of various biological systems. Investigating biological systems …

We present a new interatomic potential for solids and liquids called Spectral Neighbor
Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine …

We present the GPU version of DeePMD-kit, which, upon training a deep neural network
model using ab initio data, can drive extremely large-scale molecular dynamics (MD) …

High-performance computing (HPC) systems are growing more powerful by utilizing more
hardware components. As the system mean-time-before-failure correspondingly drops …

Over the past few years resilience has became a major issue for high-performance
computing (HPC) systems, in particular in the perspective of large petascale systems and …

Graphics processing units (GPUs) have become an attractive option for accelerating
scientific computations as a result of advances in the performance and flexibility of GPU …

Today, soft errors are one of the major design technology challenges at and beyond the
22nm technology nodes. This article introduces the soft error problem from the perspective …

Computational models can define the functional dynamics of complex systems in
exceptional detail. However, many modeling studies face seemingly incommensurate …

Many emerging scientific workflows that target high-end HPC systems require complex
interplay with the resource and job management software (RJMS). However, portable …

A theoretical framework to study linear and nonlinear Richtmyer–Meshkov instability (RMI) is
presented. This instability typically develops when an incident shock crosses a corrugated …