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

Re: [allocations-admins] [LCRC Accounts] Project Request: foam_engine-processe
by John Valdes 25 Jan '11

25 Jan '11

On Tue, Jan 25, 2011 at 10:37:19AM -0600, Bair, Raymond A. wrote: > > It is Applied, and Transportation (like cfd_enginemodeling) Ah, right, forgot about Transportation. OK, I've created this project now. I asked Sibendu to rename it slightly to "foam-EngineProcesses" from "foam_engine-processe" since the latter name got truncated by the 20-character project name limit, and the lack of an "s" at the end would have no doubtly been annoying for him and us in the long run. :) John

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 25 Jan '11

25 Jan '11

Seems like a reasonable request. Ray Bair Chief Computational Scientist, CELS Computing, Environment, and Life Sciences Argonne National Laboratory, and The University of Chicago Sent from my iPad On Jan 25, 2011, at 11:41 AM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A change in allocation has been requested: > > Requester: ssom (Sibendu Som) > Project: cfd_enginemodeling > Title: Computational Fluid Dynamics Modeling of Petrodiesel and Biodiesel for Compression Ignition engine applications > Description: 1) Finite volume schemes > 2) LES and RANS turbulence models used > 3) Detailed chemical kinetic models for diesel and biodiesel fuels > 4) CONVERGE software is being used - 24 licenses available > 5) Scales well up-to 24 processors > 6) Detailed spray models used for different spray processes > Current: undetermined amount > Justification: > > Requested: 40000 > > A specific reason has been given: > Ran out of core hours due to reservation on 3 nodes for completing paper deadlines. > > This needs to be approved and the final allocation amount decided upon. > > 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] Project Allocation Request
by accounts＠lcrc.anl.gov 25 Jan '11

25 Jan '11

Hello, A change in allocation has been requested: Requester: ssom (Sibendu Som) Project: cfd_enginemodeling Title: Computational Fluid Dynamics Modeling of Petrodiesel and Biodiesel for Compression Ignition engine applications Description: 1) Finite volume schemes 2) LES and RANS turbulence models used 3) Detailed chemical kinetic models for diesel and biodiesel fuels 4) CONVERGE software is being used - 24 licenses available 5) Scales well up-to 24 processors 6) Detailed spray models used for different spray processes Current: undetermined amount Justification: Requested: 40000 A specific reason has been given: Ran out of core hours due to reservation on 3 nodes for completing paper deadlines. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Request: foam_engine-processe
by John Valdes 24 Jan '11

24 Jan '11

OK. Should this be priority 1 or 3? Shashi will be the POC, I assume. What catetgory and subcat: Engineering Applications and Other? Doesn't look like we have an engine and/or fuel-related subcat, but we could create one. Playing devil's (ie, Allocation Committee's) advocate for a moment, :) how is this project different from cfd_enginemodeling? The Science description of both is very similar, other than the fact that cfd_enginemodeling states it will use Converge whereas this one says it will be using OpenFOAM. If the Science goals and PI are the same, however, I would say using different software isn't sufficient reason to request a different project (they should just request more time on their existing project if needed for the OpenFOAM runs). If the science goals of these projects are indeed different, we can approve this one, but then the Science descriptions of this project and cfd_enginemodeling should be updated so that the differences between them is clear. John On Fri, Jan 21, 2011 at 10:39:42AM -0600, Bair, Raymond A. wrote: > This is the team Shashi is working with, and we have been expecting the project request. Since it is less than 100k hours, we would allocate 60k now. Here we assume they will use about 20k by March 31. > [...] > On Jan 21, 2011, at 9:40 AM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: > > > 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: Sibendu Som > > Applicant's institution: ANL > > Applicant's division: Energy Systems > > Project Name: foam_engine-processe > > Project title: Assessment of OpenFOAM for different Engine-Process Applications > > Associated funding: DCG-LDRD, DOE-Vehicle Technologies Office > > Other Systems: > > Science: This project will use an Eulerian-Lagrangian Computation Fluid Dynamics (CFD) open source code called OpenFOAM to model various internal combustion engine processes like engine full-cycle and gas-exchange, sprays and gaseous jets behavior, nozzle internal flow, mixture formation, combustion and exhaust emissions. The goal is to assess the performance of OpenFOAM for varied engine-process applications. Scalability of OpenFOAM for different applications will also be tested. > > Project description: The project is divided into two main parts: > > > > In the first part, fundamental studies will be performed to establish flame stabilization and lift-off characteristics of diesel and biodiesel. A new surrogate mixture (methyl decanoate + methyl decenoate + n-heptane) fuel will be used for modeling the combustion characteristics of biodiesel. The major motivation is to develop more predictive and robust sub-models for capturing diesel engine processes. Fairly large chemical-kinetic models, LES turbulence models, fine grid resolution facilitates use of more than one node (8 cores) for simulating these processes. > > > > In the second part, the engine full-cycle will be simulated and the effects of the computational grid on the predicted in-cylinder flow at the intake valve closing (IVC) will be analyzed. Furthermore, the mixture formation process of a gaseous fuel direct-injection will be studied. Here again, the use of computational grids characterized by very high resolution (as expected for the analysis of supersonic jets, jet-to-jet interaction and wall-jet impingement) will require parallel computing (1-2 nodes, 8-16 cores). > > > > Project URL: http://www.transportation.anl.gov/ > > Requested allocation: 60,000 > > 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 > > _______________________________________________ > > 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] Project Request: foam_engine-processe
by accounts＠lcrc.anl.gov 21 Jan '11

21 Jan '11

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: Sibendu Som Applicant's institution: ANL Applicant's division: Energy Systems Project Name: foam_engine-processe Project title: Assessment of OpenFOAM for different Engine-Process Applications Associated funding: DCG-LDRD, DOE-Vehicle Technologies Office Other Systems: Science: This project will use an Eulerian-Lagrangian Computation Fluid Dynamics (CFD) open source code called OpenFOAM to model various internal combustion engine processes like engine full-cycle and gas-exchange, sprays and gaseous jets behavior, nozzle internal flow, mixture formation, combustion and exhaust emissions. The goal is to assess the performance of OpenFOAM for varied engine-process applications. Scalability of OpenFOAM for different applications will also be tested. Project description: The project is divided into two main parts: In the first part, fundamental studies will be performed to establish flame stabilization and lift-off characteristics of diesel and biodiesel. A new surrogate mixture (methyl decanoate + methyl decenoate + n-heptane) fuel will be used for modeling the combustion characteristics of biodiesel. The major motivation is to develop more predictive and robust sub-models for capturing diesel engine processes. Fairly large chemical-kinetic models, LES turbulence models, fine grid resolution facilitates use of more than one node (8 cores) for simulating these processes. In the second part, the engine full-cycle will be simulated and the effects of the computational grid on the predicted in-cylinder flow at the intake valve closing (IVC) will be analyzed. Furthermore, the mixture formation process of a gaseous fuel direct-injection will be studied. Here again, the use of computational grids characterized by very high resolution (as expected for the analysis of supersonic jets, jet-to-jet interaction and wall-jet impingement) will require parallel computing (1-2 nodes, 8-16 cores). Project URL: http://www.transportation.anl.gov/ Requested allocation: 60,000 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: metal_clusters
by accounts＠lcrc.anl.gov 10 Jan '11

10 Jan '11

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: Glen Ferguson Applicant's institution: ANL Applicant's division: MSD Project Name: metal_clusters Project title: Catalytic Activity of Subnanometer Metal Clusters Associated funding: Competitive LDRD Other Systems: CNM Carbon Cluster 200,000 core-hours, ALCF Intrepid ~2,000,000 core-hours, EMSL Chinook ~200,000 core-hours Science: The production of classical and next generation fuels using highly active, selective and environmentally safe catalysts is a major challenge that, if met, would provide one approach to meeting future energy needs. This challenge, along with others, is a strong driving force for developing catalysts that are more effective. Toward this goal, there is a desire for the rational design of catalysts with a high degree of selectivity and activity. An important, recently published, advancement is the use of monofunctional surface supported subnanometer metal clusters that catalyze several important reactions of small hydrocarbons, i.e., the oxidative dehydrogen of propane or separately the epoxidation of propene. These advancements open the door for new class of catalysts, constructed by rational design, with high activity and selectivity at relatively low temperatures. Two important directions to explore that may improve and extend the usefulness of these catalysts are the design of bifunctional catalysts and the effect of the surface support on the catalyst’s reactivity. Our work in these areas will focus on the use of both density functional and ab initio calculations to predict the reactivity of bimetallic subnanometer alloys and how the surface support affects their catalytic activity and selectivity. One problem is the prediction of catalysts to perform the stepwise dehydrogenation and partial oxidation of propane to propylene oxide. Currently, there is no bifunctional catalyst that forms partially oxidized propene starting from propane. The possibility of a bifunctional metal alloy cluster catalyst gives a unique opportunity to accomplish this goal in a stepwise fashion exploiting the reactivity of the two catalytic sites of the alloy. The alumina (Al2O3) surface was shown to have a central role in the reactivity of supported Ag3 clusters with propene to form propylene oxide. Specifically, the surface was a key player in the dissociation of oxygen, which is the first step in the partial oxidation of propene. This surface reactivity indic ates the possibility the surface support is important in other reactions. We will therefore investigate other surface supports to understand their effects on the catalytic activity of subnanometer bimetallic alloys. These calculations will be closely coupled with experimental work to produce and test the predicted catalysts and surface supports. Project description: The catalytic properties of small bimetallic alloys will be investigated systematically to find those that exhibit the desired bifunctional capabilities. Initially, the focus will be on monofunctional properties of different single component clusters for propane dehydrogenation and propylene epoxidation. The metals to be considered for propane dehydrogenation will include Ir, Rh, Co, etc. and for propylene epoxidation will include Au, Cu, etc. The reactivity of the subnanometer metal alloys will be studied using the periodic density functional theory implemented in VASP. The size of the bimetallic alloy clusters will be as small as reasonably possible to avoid problems of intractable computational cost. The size of monofucntional catalyst in previous studies was three to eight metal atoms. The periodic calculations will allow for an understanding of the themodynamics and kinetics of the catalytic reactions on various surfaces including alumina (Al2O3 ), magnesium oxide (MgO), zinc oxide (ZnO) and graphene. Once the monofunctional properties of the single component clusters are understood, we will investigate bimetallic catalysts to investigate reaction pathways involving two reaction steps, i.e., dehydrogenation followed by epoxidation We will also investigate other properties of these catalytic materials. To determine how surface defects sites influence reactivity cluster models of the surface-bimetallic cluster complex and supercell calculations will be used. To assess various density functional methods we will use large basis set CCSD(T) calculations with the NWChem program and Gaussian 03 to obtain very accurate values for activation barriers and reaction energies. We will work closely with collaborators in the Material Science Division at Argonne to experimentally test the predictions of our modeling efforts. The following calculations will be performed. a. We will initially carry out an assessment of common density functional methods compared to the gold standard of single-reference ab initio quantum chemical methods, CCSD(T), which is known to be accurate for a broad range of problems. These calculations will use small molecule (CH4, CH3OH) reactions with gas phase Cu4 and Co4 clusters to calculate activation barriers for C−H, O−H, and C−O bond breaking these results can then be compared to those of other common density functional methods such as B3LYP, RPBE, and PW91. These calculations will use the NWChem and Gaussian 09 software packages. These calculations will allow us to find the most appropriate density functional method that balances accuracy and cost for subsequent, more computationally demanding, calculations. b. We will calculate the reaction pathways for propane dehydrogenation and propylene epoxidation on single component subnanometer metal clusters. This will be done using the nudged elastic band method implemented in VASP. The reactions will be carried out with both gas phase and supported metal clusters. It is known that the supports can serve an important role in the dissociation of oxygen on the surface. We are interested in determining if, or how, these other support surfaces can affect the catalytic activity. To calculate the effects of local surface defects small cluster models that reproduce the surface effects will be used. c. We will use the thermodynamics and kinetics information from the single-component modeling to choose likely bimetallic cluster candidates for bifunctional catalysis. The bimetallic clusters of different compositions will be optimized and used to study the reaction pathways for dehydrogenation followed by epoxidation. The calculations will include the effects of the supports in the same manner as the single component clusters. Project URL: Requested allocation: 400,000 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: cluster_catalysis
by accounts＠lcrc.anl.gov 10 Jan '11

10 Jan '11

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: Glen Ferguson Applicant's institution: ANL Applicant's division: MSD Project Name: cluster_catalysis Project title: Catalytic Activity of Subnanometer Metal Clusters Associated funding: Competitive LDRD Other Systems: CNM Carbon Cluster 200,000 core-hours, ALCF Intrepid ~2,000,000 core-hours, EMSL Chinook ~200,000 core-hours Science: The production of classical and next generation fuels using highly active, selective and environmentally safe catalysts is a major challenge that, if met, would provide one approach to meeting future energy needs. This challenge, along with others, is a strong driving force for developing catalysts that are more effective. Toward this goal, there is a desire for the rational design of catalysts with a high degree of selectivity and activity. An important, recently published, advancement is the use of monofunctional surface supported subnanometer metal clusters that catalyze several important reactions of small hydrocarbons, i.e., the oxidative dehydrogen of propane or separately the epoxidation of propene. These advancements open the door for new class of catalysts, constructed by rational design, with high activity and selectivity at relatively low temperatures. Two important directions to explore that may improve and extend the usefulness of these catalysts are the design of bifunctional catalysts and the effect of the surface support on the catalyst’s reactivity. Our work in these areas will focus on the use of both density functional and ab initio calculations to predict the reactivity of bimetallic subnanometer alloys and how the surface support affects their catalytic activity and selectivity. One problem is the prediction of catalysts to perform the stepwise dehydrogenation and partial oxidation of propane to propylene oxide. Currently, there is no bifunctional catalyst that forms partially oxidized propene starting from propane. The possibility of a bifunctional metal alloy cluster catalyst gives a unique opportunity to accomplish this goal in a stepwise fashion exploiting the reactivity of the two catalytic sites of the alloy. The alumina (Al2O3) surface was shown to have a central role in the reactivity of supported Ag3 clusters with propene to form propylene oxide. Specifically, the surface was a key player in the dissociation of oxygen, which is the first step in the partial oxidation of propene. This surface reactivity indic ates the possibility the surface support is important in other reactions. We will therefore investigate other surface supports to understand their effects on the catalytic activity of subnanometer bimetallic alloys. These calculations will be closely coupled with experimental work to produce and test the predicted catalysts and surface supports. Project description: The catalytic properties of small bimetallic alloys will be investigated systematically to find those that exhibit the desired bifunctional capabilities. Initially, the focus will be on monofunctional properties of different single component clusters for propane dehydrogenation and propylene epoxidation. The metals to be considered for propane dehydrogenation will include Ir, Rh, Co, etc. and for propylene epoxidation will include Au, Cu, etc. The reactivity of the subnanometer metal alloys will be studied using the periodic density functional theory implemented in VASP. The size of the bimetallic alloy clusters will be as small as reasonably possible to avoid problems of intractable computational cost. The size of monofucntional catalyst in previous studies was three to eight metal atoms.1-5 The periodic calculations will allow for an understanding of the themodynamics and kinetics of the catalytic reactions on various surfaces including alumina (Al 2O3), magnesium oxide (MgO), zinc oxide (ZnO) and graphene. Once the monofunctional properties of the single component clusters are understood, we will investigate bimetallic catalysts to investigate reaction pathways involving two reaction steps, i.e., dehydrogenation followed by epoxidation We will also investigate other properties of these catalytic materials. To determine how surface defects sites influence reactivity cluster models of the surface-bimetallic cluster complex and supercell calculations will be used. To assess various density functional methods we will use large basis set CCSD(T) calculations with the NWChem program and Gaussian 03 to obtain very accurate values for activation barriers and reaction energies. We will work closely with collaborators in the Material Science Division at Argonne to experimentally test the predictions of our modeling efforts. The following calculations will be performed. a. We will initially carry out an assessment of common density functional methods compared to the gold standard of single-reference ab initio quantum chemical methods, CCSD(T), which is known to be accurate for a broad range of problems. These calculations will use small molecule (CH4, CH3OH) reactions with gas phase Cu4 and Co4 clusters to calculate activation barriers for C−H, O−H, and C−O bond breaking these results can then be compared to those of other common density functional methods such as B3LYP, RPBE, and PW91. These calculations will use the NWChem and Gaussian 09 software packages. These calculations will allow us to find the most appropriate density functional method that balances accuracy and cost for subsequent, more computationally demanding, calculations. b. We will calculate the reaction pathways for propane dehydrogenation and propylene epoxidation on single component subnanometer metal clusters. This will be done using the nudged elastic band method implemented in VASP. The reactions will be carried out with both gas phase and supported metal clusters. It is known that the supports can serve an important role in the dissociation of oxygen on the surface. We are interested in determining if, or how, these other support surfaces can affect the catalytic activity. To calculate the effects of local surface defects small cluster models that reproduce the surface effects will be used.12 c. We will use the thermodynamics and kinetics information from the single-component modeling to choose likely bimetallic cluster candidates for bifunctional catalysis. The bimetallic clusters of different compositions will be optimized and used to study the reaction pathways for dehydrogenation followed by epoxidation. The calculations will include the effects of the supports in the same manner as the single component clusters. Project URL: Requested allocation: 400,000 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 Allocation Request
by accounts＠lcrc.anl.gov 09 Jan '11

09 Jan '11

Hello, A change in allocation has been requested: Requester: larson (Jay Larson) Project: CouplingMechOpt Title: Mechanics and Optimization of Coupling in Multiphysics and Mulitscale Systems 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. Current: undetermined amount Justification: N/A Requested: 30000 A specific reason has been given: The reason for this request is that we have already used so much of our current allocation that we are unable to continue experiments. Could you please allocate us some more time ASAP as we are hoping to do some scalability experiments for a paper that must be submitted to ICCS 2011 by 15 January? Thanks and all the best... Jay Larson (PI, CouplingMechOpt) This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 05 Jan '11

05 Jan '11

Hello, A change in allocation has been requested: Requester: borland (Michael Borland) Project: ApsRenewalLattice Title: Development of accelerator lattices for the APS Renewal Description: Because of an allocation of 32 M hours received on intrepid, we will make use of fusion primarily for simulation of the SPX system, which is a related aspect of the APS upgrade. Simulations include on-going analysis of sensitivity to static and dynamic errors. We will also begin modeling of the impact of collective effects in the presence of a chirped beam. The computational methods for the SPX sensitivity are relatively simple, involving tracking a large (e.g, 10k) number of simulation particles to find the perturbed equilibrium. These simulations are to a large degree "embarrassingly parallel," as very little communication is required between processors. The simulations essentially consist of perturbing some aspect of the accelerator (e.g., a cavity phase or voltage) and tracking to find an equilibrium response. We also perform analysis of the response to time-dependent modulations. Simulations with single-bunch collective effects are similar, but involve more interprocess communication, although it is still quite limited. In these simulations, we track with various levels of beam intensity under various conditions to determine single-bunch instability limits. In addition to the single-bunch limits, we will use multi-bunch tracking simulation to find coupled-bunch instability limits. The parameters of these simulations need to be determined by some initial runs, but are about an order of magnitude more intensive than the single-bunch simulations. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: I am continuing to use fusion for time-intensive simulations of the effects of errors in the short-pulse x-ray system of APS-U. Only about 15% of my previous allocation remains. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Request: Dissolution
by John Valdes 21 Dec '10

21 Dec '10

On Tue, Dec 21, 2010 at 10:35:40AM -0600, Bair, Raymond A. wrote: > What is the status of this request? This was approved at the alloc meeting. I'll be creating the project latter today. John

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