Supercomputers

News Supercomputers

• First discovery of a natural topological insulator

  In a step toward understanding and exploiting an exotic form of matter that has been sparking excitement for potential applications in a new genre of supercomputers, scientists are reporting the first identification of a naturally occurring "topological insulator" (TI). Their report on discovery of more

• Quantum simulator and supercomputer at the crossroads

  Transitions between different phases of matter are a phenomenon occurring in everyday life. For example water – depending on its temperature – can take the form of a solid, a liquid or a gas. The circumstances that lead to the phase-transition of a substance are of fundamental interest in understand more

• ORNL scientists help explain graphene mystery

  Nanoscale simulations and theoretical research performed at the Department of Energy's Oak Ridge National Laboratory are bringing scientists closer to realizing graphene's potential in electronic applications. A research team led by ORNL's Bobby Sumpter, Vincent Meunier and Eduardo Cruz-Silva has d more

Publications Supercomputers

• Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

  Abstract A mixed parallel scheme that combines message passing interface (MPI) and multithreading was implemented in the AutoDock Vina molecular docking program. The resulting program, named VinaLC, was tested on the petascale high performance computing (HPC) machines at Lawrence Livermore Natio more

• Calculation of Free Energy Landscape in Multi-Dimensions with Hamiltonian-Exchange Umbrella Sampling on Petascale Supercomputer

  An extremely scalable computational strategy is described for calculations of the potential of mean force (PMF) in multidimensions on massively distributed supercomputers. The approach involves coupling thousands of umbrella sampling (US) simulation windows distributed to cover the space of order pa more

• mMWeb - An Online Platform for Employing Multiple Ecological Niche Modeling Algorithms

  by Huijie Qiao, Congtian Lin, Liqiang Ji, Zhigang Jiang Background Predicting the ecological niche and potential habitat distribution of a given organism is one of the central domains of ecological and biogeographical research. A wide variety of modeling techniques have been developed for this pu more

Websites Supercomputers