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Phylogenetically Novel Uncultured Microbial Cells Dominate Earth Microbiomes
It is shown that uncultured microbes, often from deeply phylogenetically divergent groups, dominate nonhuman environments on Earth, and their undiscovered physiologies may matter for Earth systems.
The Design, Deployment, and Evaluation of the CORAL Pre-Exascale Systems
The design and key differences of the Summit and Sierra systems are discussed, and several CPU, network and memory bound analytics and GPU-bound deep learning codes achieve up to a 11X and 79X speedup/node, respectively over Titan.
Strategies to Deploy and Scale Deep Learning on the Summit Supercomputer
It is recommended that users take a step-wise tuning approach beginning with algorithmic kernel choice, node I/O configuration, and communications tuning as best-practice for scaling up DL model training campaigns.
Phase diagram and critical behavior of the square-lattice Ising model with competing nearest-neighbor and next-nearest-neighbor interactions.
  • Junqi Yin, D. Landau
  • Physics, Medicine
    Physical review. E, Statistical, nonlinear, and…
  • 22 September 2009
Using the parallel tempering algorithm and graphics processing unit accelerated techniques, we have performed large-scale Monte Carlo simulations of the Ising model on a square lattice with
Integrating apache spark into PBS-Based HPC environments
An effort at the University of Tennessee's National Institute for Computational Sciences to integrate Apache Spark into the widely used TORQUE HPC batch environment is described, including demonstrations of functionality on two HPC clusters and a large shared-memory system.
Machine-learning informed prediction of high-entropy solid solution formation: Beyond the Hume-Rothery rules
The empirical rules for the prediction of solid solution formation proposed so far in the literature usually have very compromised predictability. Some rules with seemingly good predictability were,
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
A supercomputer-driven pipeline for in-silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking and the use of quantum mechanical, machine learning, and AI methods to cluster MD trajectories and rescore docking poses is presented.
Effect of lattice vibrations on magnetic phase transition in BCC Iron
A Heisenberg model of exchange is built from first-principle calculations, with the pair-exchange parameters fitted as a function of both the interatomic distance and local environment parameters
Structural properties and thermodynamics of water clusters: a Wang-Landau study.
Although the hydrogen bond energy and the distance of the nearest-neighbor oxygen pair are significantly different for TIP4P and GCP models, they approach to similar ground state structures and melting transition temperatures in cluster sizes the authors considered.