<div dir="ltr"><div class="gmail_extra"><div class="gmail_quote">On Wed, Sep 7, 2016 at 5:05 PM, Jeff Hammond <span dir="ltr"><<a href="mailto:jeff.science@gmail.com" target="_blank">jeff.science@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">QMCPACK doesn't use any linear algebra solvers.<div><br>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.</div><div><br></div><div>The Ergo project uses sparse linear algebra for quantum chemistry but they implement everything themselves. <a href="http://www.ergoscf.org/publications.php" target="_blank">http://www.ergoscf.org/<wbr>publications.php</a> has details. Same for FreeON (<a href="http://www.nongnu.org/freeon/Publications.html" target="_blank">http://www.nongnu.org/freeon/<wbr>Publications.html</a>).</div><div><br></div><div>Jeff</div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On Wed, Sep 7, 2016 at 1:59 PM, Barry Smith <span dir="ltr"><<a href="mailto:bsmith@mcs.anl.gov" target="_blank">bsmith@mcs.anl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
The list of exascale applications funded has been publicly released: <a href="http://insidehpc.com/2016/09/the-exascale-computing-project-ecp-announces-39-8-million-in-first-round-application-development-awards/" rel="noreferrer" target="_blank">http://insidehpc.com/2016/09/t<wbr>he-exascale-computing-project-<wbr>ecp-announces-39-8-million-in-<wbr>first-round-application-<wbr>development-awards/</a><br>
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I've pasted the ones below that "may" need or utilize capabilities provided by PETSc:<br>
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• Exascale Modeling of Advanced Particle Accelerators, Jean-Luc Vay (LBNL) with LLNL, SLAC<br>
• An Exascale Subsurface Simulator of Coupled Flow, Transport, Reactions and Mechanics, Carl Steefel (LBNL) with LLNL, NETL<br></blockquote></div></div></div></div></blockquote><div><br></div><div>This sounds predictable but good for us.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="gmail_extra"><div><div class="h5"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
• Exascale Predictive Wind Plant Flow Physics Modeling, Steve Hammond (NREL) with SNL, ORNL, University of Texas Austin<br>
• 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<br>
• Coupled Monte Carlo Neutronics and Fluid Flow Simulation of Small Modular Reactors, Thomas Evans (ORNL, PI) with ANL, INL, MIT<br>
• Transforming Additive Manufacturing through Exascale Simulation (TrAMEx), John Turner (ORNL) with LLNL, LANL, NIST<br></blockquote></div></div></div></div></blockquote><div><br></div><div>This is neat, and likely granular flows, so stuff we are not bored with doing.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="gmail_extra"><div><div class="h5"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
• 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<br>
• High-Fidelity Whole Device Modeling of Magnetically Confined Fusion Plasma, Amitava Bhattacharjee (PPPL) with ANL, ORNL, LLNL, Rutgers, UCLA, University of Colorado<br></blockquote></div></div></div></div></blockquote><div><br></div><div>Of course we can do this, but why?</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="gmail_extra"><div><div class="h5"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
• Data Analytics at the Exascale for Free Electron Lasers, Amedeo Perazzo (SLAC) with LANL, LBNL, Stanford<br></blockquote></div></div></div></div></blockquote><div><br></div><div>This sounds cool. I would like to see what they are doing.</div><div><br></div><div> Matt</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="gmail_extra"><div><div class="h5"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
• Transforming Combustion Science and Technology with Exascale Simulations, Jackie Chen (SNL) with LBNL, NREL, ORNL, University of Connecticut<br>
• Cloud-Resolving Climate Modeling of the Earth’s Water Cycle, Mark Taylor (SNL) with ANL, LANL, LLNL, ORNL, PNNL, UCI, CSU<br>
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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.<br>
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Thanks<br>
<span><font color="#888888"><br>
Barry<br>
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</font></span></blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br><div data-smartmail="gmail_signature">Jeff Hammond<br><a href="mailto:jeff.science@gmail.com" target="_blank">jeff.science@gmail.com</a><br><a href="http://jeffhammond.github.io/" target="_blank">http://jeffhammond.github.io/</a></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature">What most experimenters take for granted before they begin their experiments is infinitely more interesting than any results to which their experiments lead.<br>-- Norbert Wiener</div>
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