[petsc-dev] exascale applications and PETSc usefulness

Matthew Knepley knepley at gmail.com
Wed Sep 7 19:52:22 CDT 2016

On Wed, Sep 7, 2016 at 5:05 PM, Jeff Hammond <jeff.science at gmail.com> 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 <bsmith at mcs.anl.gov> 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

>         • 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.


>         • 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
> jeff.science at gmail.com
> 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
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