[petsc-dev] exascale applications and PETSc usefulness

Jeff Hammond jeff.science at gmail.com
Wed Sep 7 17:05:20 CDT 2016

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

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 (


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
>         • 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
>         • 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
>         • Data Analytics at the Exascale for Free Electron Lasers, Amedeo
> Perazzo (SLAC) with LANL, LBNL, Stanford
>         • 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
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