October 2010 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Request: aimd_catalysis
by accounts＠lcrc.anl.gov 29 Oct '10

29 Oct '10

Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: John J. Low Applicant's institution: ANL Applicant's division: MCS Project Name: aimd_catalysis Project title: Ab Initio Molecular Dynamics for Catalysis of Biomass to Fuels Associated funding: Department of Energy, Office of Science, and Office of Basic Energy Sciences Other Systems: None Science: Since the catalytic conversion of biomass occurs in the aqueous phases, water will be intimately involved with the reaction mechanisms. Ab Initio Molecular Dynamics allows for the quantum mechanical simulation of reaction mechanisms in aqueous phases under reaction conditions such as low pH and high temperature (~500K). Metadynamics accelerates the molecular dynamics along collective variables and enables the mapping of the free energy surfaces from reactants to products with trajectories covering several picoseconds. These trajectories reveal the reaction mechanism and estimate the free energies of activation for competing pathways. This project will model the acid catalyzed decomposition of glucose to hydroxy-methyl furfural (HMF) in water. HMF is precursor to transportation fuels and industrial chemicals. The AIMD of reactions with explicit water molecules is more realistic than the self consistent reaction fields used to predict thermodynam ics in solutions with quantum chemistry because clusters of water hydrogen bond strongly to glucose and mediates hydrogen transfer reactions in aqueous phases. The results of the AIMD will be used to model the effects of mixed solvents on the glucose decomposition reaction and improved yields of fuel from glucose. Supported nanoparticles of metals are used to selectively reduce oxygen content of biomass. The plethora of metastable geometries of these clusters makes it difficult to model the lowest energy reaction pathways on these metal clusters. Metadynamics provides a method to quickly sample the lowest energy geometries of metal clusters and discover the equilibrium geometry automatically. Metadynamics will be used to predict the lowest energy structures of multimetallic nanoparticles with adsorbates. These structures will be the basis of higher level calculations to predict chemistry on these particles. These calculations will lead to improved catalysts for converting biomass to fuel. Project description: We will use CPMD to model reactions in aqueous phases. This program has the very efficient Carr-Parinello algorithm for AIMD and several different methods for thermodynamics sampling including metadynamics, umbrella sampling and the Blue-Moon ensemble. CPMD is an excellent tool for modeling reactions in liquids and sampling phase space. The parallel performance of CPMD is fair. The unit cell for our model of glucose in sulfuric acid contains 230 atoms and a unit cell volume of 2500 Å3. The MPI version of CPMD had a parallel efficiency of 70% on 160 processors for this model. The number of planes in the real space grid limits the number of processors which can be used efficiently by CPMD. We plan to implement a hybrid (MPI/OPENMP) version of CPMD of version which should increase the parallel efficiency of CPMD significantly by allowing multiple processors (up to eight on Fusion) to work on each plane of the real space grid and reducing the overhead from MPI All_to_All communication. A metadynamics run of 10ps is adequate to model a step in the glucose decomposition reaction. Ten picoseconds require 7.3 kilocore-hours. We plan to model 20 reaction pathways in the glucose to HMF reaction mechanism. This work will require approximately 150 kilocore-hours. Simulation time of 10ps will be required to sample the phase space of bimetallic metal clusters. We estimate that each of trajectories will require a kilocore-hour. We plan to model the geometry of ten different metal alloy clusters. We will also simulate these clusters with chemisorbed hydrogen and oxygen. This work will require 50 metadynamics runs or 50 kilocore-hours. Project URL: Requested allocation: 200000 Justification: The requester has used 0 hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: CouplingMechOpt
by accounts＠lcrc.anl.gov 21 Oct '10

21 Oct '10

Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Jay Larson Applicant's institution: ANL Applicant's division: MCS Project Name: CouplingMechOpt Project title: Mechanics and Optimization of Coupling in Multiphysics and Mulitscale Systems Associated funding: DOE Other Systems: ALCF Science: The objectives of this project are to explore Study (and implement) mechanisms generally useful Study, prototype, and (with hope!) implement in production infrastructure useful to coupled systems, including: * Schemes for intercomponent load balance, including load diagnostics, and mechanisms for addressing intercomponent load imbalances through malleability of component cohorts * Studies detailing intercomponent data dependencies in parallel coupled and performance measurement and modeling to inform load balance, component cohort sizing, and * Simulators of large coupled systems to forecast coupled model throughput Project description: Coupled systems--both multiscale and multiphysics--are increasingly relevant to modeling for basic scientific research and for highly applied engineering applications. The advent of ultrascale platforms comprising up to million-way parallelism begs the question: What kind of applications are amenable to this monumental computational capability, and how might we use this unprecedented computational power efficiently? Multiphysics and multiscale models comprising multiple subsystems in mutual interaction are a likely application for these platforms. The challenge then becomes developing infrastructure for managing what are likely to be time-evolving component loads while minimizing processor idle time in components awaiting coupling input from other components. As a first step towards a solution for intercomponent load management for parallel coupled models, we are developing a mechanism for multicomponent load management that includes support for dynamical resizing of component cohorts at runtime. The framework is built to complement and extend the Model Coupling Toolkit (MCT; http://mcs.anl.gov/mct) key coupling middleware used most notably in the Community Climate System Model. The resource requested is for prototyping of the aforementioned intercomponent load management system, and extensive sanity and performance testing of the system in a set of use cases ranging from simple “toy” problems up to (assuming all goes well) a coupled climate model such as CCSM. MCT is highly portable and routinely compiles/runs on fusion. MCT uses MPI and any Fortran compiler available on fusion. We expect we may need only minimal system consulting support to perform the work outlined. We are requesting access to fusion so that we have a medium-sized cluster to test out ideas and code. Typical job sizes would require small numbers of processors (<=64) for periods of 15 minutes or less; larger jobs would run for correspondingly shorter periods. Project URL: http://mcs.anl.gov/mct Requested allocation: 30000 Justification: N/A The requester has used 0 hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System

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New LCRC report submitted for batteryQC
by support＠lcrc.anl.gov 16 Oct '10

16 Oct '10

Full project report at https://accounts.lcrc.anl.gov/reporting/project/index.pl?project=batteryQC

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Re: [allocations-admins] [LCRC Accounts] Yearly Allocation Request from NuclearBurn
by John Valdes 05 Oct '10

05 Oct '10

FYI, this was just me resubmitting the request as a FY renewal (vs. a request for more time for the current FY). John On Tue, Oct 05, 2010 at 06:31:19PM -0500, accounts(a)lcrc.anl.gov wrote: > Hello, > > A yearly allocation for the LCRC cluster has been requested with the > following updated information: > > Submitter/PI: Ray Bair > Project Name: NuclearBurn > Division: CLS > Project title: Buoyancy-Driven Turbulent Nuclear Burning > Associated funding: Astrophysics and Cosmology Strategic Initiative LDRD > Other Systems: Intrepid > Science: Type Ia supernovae are powerful stellar explosions with the property that a large majority of explosions of this type are remarkably homogeneous; yet the mechanism by which they explode is not well understood. A proposed mechanism is the Gravitationally Confined Detonation (GCD) model, where ash created during a deflagration (subsonic nuclear combustion) is ejected from the star, flows around the surface, and collides with itself at the opposite point of breakout, sparking a detonation. > > In this joint Argonne - U. Chicago LDRD project we will quantify the scale-dependence of flame surface structure induced by buoyancy-generated turbulence. The current work focuses on determining the sensitivity of the properties of SN Ia explosions to the initial conditions. These simulations also provide input data to radiation transfer calculations of the light curves and spectra of SN Ia, enabling the Flash Center to validate the four current models of SNe Ia by comparing them with high-quality observations. > Project description: This project carries out high-resolution 2D studies of the how buoyancy instabilities enhance flame surface and burning rate for thermonuclear flames. These studies compliment the 3D studies being performed elsewhere. > > The Center for Astrophysical Thermonuclear Flashes (the "Flash Center") has developed FLASH, a highly capable, fully modular, extensible, community code that is widely used in astrophysics, cosmology, fluid dynamics, plasma physics, and other fields. FLASH has demonstrated good scaling on the largest systems. For the larger 3D simulations in this LDRD project, the FLASH computations scale to the entire Intrepid system. For the 2D simulations and test 3D problems we plan on Fusion, > > We used about 90K hours in 6 months of FY2010, and projecting to FY2011 our runs should take about 300K hours. > Project URL: > Current FY Hours Used: undetermined amount > > New FY Requested allocation: 300000 > Justification: For example, in strong scaling runs, the execution time of FLASH benchmark runs varies less than 7% from 128 to 16384 processors. > > Thank You, > > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Yearly Allocation Request from NuclearBurn
by accounts＠lcrc.anl.gov 05 Oct '10

05 Oct '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Ray Bair Project Name: NuclearBurn Division: CLS Project title: Buoyancy-Driven Turbulent Nuclear Burning Associated funding: Astrophysics and Cosmology Strategic Initiative LDRD Other Systems: Intrepid Science: Type Ia supernovae are powerful stellar explosions with the property that a large majority of explosions of this type are remarkably homogeneous; yet the mechanism by which they explode is not well understood. A proposed mechanism is the Gravitationally Confined Detonation (GCD) model, where ash created during a deflagration (subsonic nuclear combustion) is ejected from the star, flows around the surface, and collides with itself at the opposite point of breakout, sparking a detonation. In this joint Argonne - U. Chicago LDRD project we will quantify the scale-dependence of flame surface structure induced by buoyancy-generated turbulence. The current work focuses on determining the sensitivity of the properties of SN Ia explosions to the initial conditions. These simulations also provide input data to radiation transfer calculations of the light curves and spectra of SN Ia, enabling the Flash Center to validate the four current models of SNe Ia by comparing them with high-quality observations. Project description: This project carries out high-resolution 2D studies of the how buoyancy instabilities enhance flame surface and burning rate for thermonuclear flames. These studies compliment the 3D studies being performed elsewhere. The Center for Astrophysical Thermonuclear Flashes (the "Flash Center") has developed FLASH, a highly capable, fully modular, extensible, community code that is widely used in astrophysics, cosmology, fluid dynamics, plasma physics, and other fields. FLASH has demonstrated good scaling on the largest systems. For the larger 3D simulations in this LDRD project, the FLASH computations scale to the entire Intrepid system. For the 2D simulations and test 3D problems we plan on Fusion, We used about 90K hours in 6 months of FY2010, and projecting to FY2011 our runs should take about 300K hours. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 300000 Justification: For example, in strong scaling runs, the execution time of FLASH benchmark runs varies less than 7% from 128 to 16384 processors. Thank You, The LCRC Accounts System

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New LCRC report submitted for NuclearBurn
by support＠lcrc.anl.gov 05 Oct '10

05 Oct '10

Full project report at https://accounts.lcrc.anl.gov/reporting/project/index.pl?project=NuclearBurn

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New LCRC report submitted for Nek5000
by support＠lcrc.anl.gov 05 Oct '10

05 Oct '10

Full project report at https://accounts.lcrc.anl.gov/reporting/project/index.pl?project=Nek5000

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New LCRC report submitted for Nek5000
by support＠lcrc.anl.gov 05 Oct '10

05 Oct '10

Full project report at https://accounts.lcrc.anl.gov/reporting/project/index.pl?project=Nek5000

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New LCRC report submitted for Collider_Processes
by support＠lcrc.anl.gov 04 Oct '10

04 Oct '10

Full project report at https://accounts.lcrc.anl.gov/reporting/project/index.pl?project=Collider_P…

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New LCRC report submitted for Collider_Processes
by support＠lcrc.anl.gov 04 Oct '10

04 Oct '10

Full project report at https://accounts.lcrc.anl.gov/reporting/project/index.pl?project=Collider_P…

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