On Wed, Sep 7, 2016 at 5:05 PM, Jeff Hammond <[email protected]> wrote:
> QMCPACK doesn't use any linear algebra solvers. > > NWChemEx will likely focus on dense solvers or sparse collections of dense > blocks. If NWChemEx uses sparse matrices, the dominant operation will be > sparse matrix times sparse matrix multiplication and sparse matrix > diagonalization. > > The Ergo project uses sparse linear algebra for quantum chemistry but they > implement everything themselves. http://www.ergoscf.org/publications.php > has details. Same for FreeON (http://www.nongnu.org/freeon/ > Publications.html). > > Jeff > > On Wed, Sep 7, 2016 at 1:59 PM, Barry Smith <[email protected]> wrote: > >> >> The list of exascale applications funded has been publicly released: >> http://insidehpc.com/2016/09/the-exascale-computing-project- >> ecp-announces-39-8-million-in-first-round-application-development-awards/ >> >> I've pasted the ones below that "may" need or utilize capabilities >> provided by PETSc: >> >> • Exascale Modeling of Advanced Particle Accelerators, Jean-Luc >> Vay (LBNL) with LLNL, SLAC >> • An Exascale Subsurface Simulator of Coupled Flow, Transport, >> Reactions and Mechanics, Carl Steefel (LBNL) with LLNL, NETL >> > This sounds predictable but good for us. > • Exascale Predictive Wind Plant Flow Physics Modeling, Steve >> Hammond (NREL) with SNL, ORNL, University of Texas Austin >> • QMCPACK: A Framework for Predictive and Systematically >> Improvable Quantum‐Mechanics Based Simulations of Materials, Paul Kent >> (ORNL) with ANL, LLNL, SNL, Stone Ridge Technology, Intel, Nvidia >> • Coupled Monte Carlo Neutronics and Fluid Flow Simulation of >> Small Modular Reactors, Thomas Evans (ORNL, PI) with ANL, INL, MIT >> • Transforming Additive Manufacturing through Exascale Simulation >> (TrAMEx), John Turner (ORNL) with LLNL, LANL, NIST >> > This is neat, and likely granular flows, so stuff we are not bored with doing. > • NWChemEx: Tackling Chemical, Materials and Biomolecular >> Challenges in the Exascale Era, T. H. Dunning, Jr. (PNNL), with Ames, ANL, >> BNL, LBNL, ORNL, PNNL, Virginia Tech >> • High-Fidelity Whole Device Modeling of Magnetically Confined >> Fusion Plasma, Amitava Bhattacharjee (PPPL) with ANL, ORNL, LLNL, Rutgers, >> UCLA, University of Colorado >> > Of course we can do this, but why? > • Data Analytics at the Exascale for Free Electron Lasers, Amedeo >> Perazzo (SLAC) with LANL, LBNL, Stanford >> > This sounds cool. I would like to see what they are doing. Matt > • Transforming Combustion Science and Technology with Exascale >> Simulations, Jackie Chen (SNL) with LBNL, NREL, ORNL, University of >> Connecticut >> • Cloud-Resolving Climate Modeling of the Earth’s Water Cycle, >> Mark Taylor (SNL) with ANL, LANL, LLNL, ORNL, PNNL, UCI, CSU >> >> Based on the names alone it is hard to say for some of them. If anyone >> has useful information on the needs/approaches of these projects please let >> us know so we can determine if there any place for PETSc. >> >> Thanks >> >> Barry >> >> >> > > > -- > Jeff Hammond > [email protected] > http://jeffhammond.github.io/ > -- What most experimenters take for granted before they begin their experiments is infinitely more interesting than any results to which their experiments lead. -- Norbert Wiener
