September 2014 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Yearly Allocation Request for CAT-engine-modeling
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: CAT-engine-modeling Division: ES, MCS Project title: Simulation of Internal Combustion Engines with High-Performance Computing Tools Associated funding: DOE Office of vehicle technologies Other Systems: CATERPILLAR Cluster, CONVERGENT Science Cluster, Electro-motive Diesel Cluster Science: The primary goal of this project is to study scaling issues using the commercial code CONVERGE with detailed chemistry. As a part of this exercise, complete 3-D simulation of a single cylinder diesel engine will be conducted. A series of chemistry models with increasing complexity (species and reactions) will be included. The objective is to find the optimum reaction mechanism and cores that will provide useful design information not obtained from 2-D and reduced chemistry models. Project description: The main objectives of this collaboration will be to identify and highlight the fundamental benefits of massive parallel computing capability on engine simulation. This will be accomplished by a very detailed and systematic study on the impact of both numerical parameters (such as grid resolution, complex geometries including inlet/exhaust valve motion, full 3-D simulations) and physical models (turbulence, combustion chemistry etc.). The impact of these numerical parameters and physical models on performance (scalability and wall-clock time) will also be investigated. This thorough study will enable the Argonne-CAT-CSI team to develop a set of modeling guidelines and best-practices for conducting comprehensive engine simulations. The impact of the choice of models and numerical parameters on the overall accuracy and required computational resources will be evaluated. Attempts will be made to quantify the advantages of using HPC over current modeling app roaches. In addition, efforts will also focus on correlating the insights gained by these advanced simulations to important design considerations such as fuel consumption, heat release rate, and emissions (NOx and soot). This team has already completed an initial collaborative study (phase 1) in which they demonstrated the value of using HPC in engine product design. The study was with a closed system, single cylinder engine geometry. The results led to establishing new “best engineering practices” at each of the partner’s institutions and has been accepted for publication with the Society of Automotive Engineers World Congress 2013, with all of the team members as co-authors. The key achievements of phase 1 include: (1) identification of a cell size which produced grid convergent engine results for many parameters of interest, (2) realization that using detailed chemistry of combustion is beneficial compared to using simplified global-step based combustion models, and (3) HPC provides insights into the combustion process which was not feasible earlier. After the completion of this first phase, the team is now ready to move into a second phase in which the approach will be to expand the control volume of the engine to include multiple cylinders, the intake air system, and the exhaust system. Due to the addition of this hardware, the wall-clock time and consequently the computational time is expected to increase significantly. The “best practices” identified in phase 1 will be retained for phase 2. The main objectives of phase 2 will be: (1) to show cylinder-to-cylinder performance variation (if any), (2) does phase 2 approach of open-cycle simulations provide invaluable insights compared to phase 1 approach of performing closed cycle simulations in terms of performance and emission characteristics?, (3) are the wall-clock times acceptable, (4) quantify cycle-to-cycle variations, and (5) identify the bottlenecks and gaps for engine simulations on HPC. An outline of the parameters that will be explored follows. All runs will use the Caterpillar C15 configuration and geometry of the full combustion chamber (360° cases) with intake and exhaust manifolds. Industry partnership: The project is a CRADA with Argonne, Convergent Science, and Caterpillar Inc. It is expected that the results of the industry project will not only advance the state-of-the-art in engine simulations but also significantly benefit Caterpillar in terms of modifying their best practices for engine simulations. Argonne will be performing the simulations, post-processing results, and writing technical reports. Convergent Science will be implementing the suggestions from Argonne and CAT for further development of their code for HPC applications. Caterpillar Inc. will provide the geometry to be modeled, give guidance on simulation results, and their internal needs. Project URL: http://www.greencarcongress.com/2014/07/20140703-verifi.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for foam-EngineProcesses
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: foam-EngineProcesses Division: ES Project title: Assessment of OpenFOAM for different Engine-Process Applications Associated funding: 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: 1) A visiting scholar from Politecnico di Milano joined our team in January 2014. The focus of his research was to assess grid related issues with OpenFOAM. Specifically he will be identifying the effects of grid aligned sprays vs. grid un-aligned sprays and ways to mitigate these issues. 2) Spray combustion simulations will be performed to assess the Eulerian-Lagrangian spray models and detailed combustion models in OpenFOAM. The 3D turbulent spray combustion simulations will be performed with n-heptane as a surrogate to diesel fuel. The experimental data was obtained from Sandia National Laboratory for liquid length, vapor penetration, ignition delay, and flame lift-off lengths. The predictive capability of OpenFOAM for engine relevant problems will be assessed. 3) Results with OpenFOAM will be compared against simulations with a commercially available engine modeling software called CONVERGE. CONVERGE software is known to be well calibrated against experimental data under the range of conditions of interest for the PI. Special care will be taken to ensure that the model set-up, grid-size, boundary conditions, numerical schemes implemented are consistent between the two codes. Industry partnership: Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for cfd_enginemodeling
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: cfd_enginemodeling Division: ES Project title: Computation Fluid Dynamics Modeling of Diesel Engine Processes Associated funding: DOE – Office of Vehicle Technologies Other Systems: Science: This project will use an Eulerian-Lagrangian Computation Fluid Dynamics (CFD) software called CONVERGE to model various diesel engine processes like internal nozzle flow, spray behavior, combustion and emission processes. The goal is to develop predictive nozzle flow, spray, combustion, and turbulence models for compression ignition engine fuels. Project description: The project is divided into three major phases: 1) Cavitation modeling: A two-phase cavitation modeling approach using the homogeneous relaxation method has been developed and implemented in CONVERGE. Extensive validation of the new model will be performed against experimental data available in literature and new data from Advanced photon source at Argonne. 2) Spray Modeling: Traditional Eulerian-Lagrangian spray modeling approaches are hampered by the fact that the results are not grid-independent. Grid-convergent spray modeling approaches will be developed and validated against experimental data from the Engine Combustion Network. The simulations will be performed in a constant volume combustion vessel since it is a more effective crucible for model validation 3) Turbulence Modeling: Traditionally engine simulations have been performed using the Reynolds Average Navier Stokes Equations (RANS) approach. RANS employs filtering in time to derive the governing equations for the mean state. Turbulent interactions over the full range of dynamic scales are averaged to make the calculations affordable for engineering analysis. Only the largest energy containing features in a flow are resolved and no information exists to describe broadband small-scale interactions. Thus, computational requirements for RANS are relatively low and the most affordable. However, case-by-case calibration of models is required, and stochastic processes such as cycle-to-cycle variations cannot be captured in RANS. Large Eddy Simulation (LES) directly resolves the large scale unsteady motions that account for the bulk spatial transportation, while smaller scales of the flow are removed through a filtering operation and treated by using subgrid scale (SGS) models f or reduced computational cost. By resolving the large-scale turbulence, LES can significantly improve the accuracy of flow predictions compared to RANS. A dynamic structure based LES model will be developed and the results will be compared against RANS. The CONVERGE software has been observed to scale well up to 256 processors and full-cycle engine simulations. Industry partnership: Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for MRSA
by accounts＠lcrc.anl.gov 03 Sep '14

03 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Michael North Project Name: MRSA Division: DIS Project title: Agent-based Modeling of Community-Associated Methicillin-Resistant Staphylococcus Aureus Epidemiology Associated funding: NIH Other Systems: Science: This project is developing an agent-based model of the spread of community-associated methicillin-resistant Staphylococcus aureus throughout Cook County. Each agent represents an individual person in a synthetic population. The scientific objective is to better understand the epidemiology of the disease transmission. Current scenarios simulate 2.9 million people and 1.2 locations throughout Cook County for 10 years on an hourly basis. Project description: This project is using Repast for High Performance Computing (HPC (http://repast.sourceforge.net) Repast HPC C++ agent-based modeling system that is designed for use on large computing clusters and supercomputers. Several papers have been produced so far: Macal, C.M., M.J. North, N.T. Collier, V.M. Dukic, D.T. Wegner, M.Z. David, R.S. Daum, P. Shumm, J.A. Evans, J.R. Wilder, D.S. Lauderdale, L.G. Miller, and S.J. Eels, “Reducing Transmission of Community-Associated Methicillin-Resistant Staphylococcus aureus: A Dynamic Agent-based Simulation,” Journal of Translational Medicine (2014). North, M.J., “A Theoretical Formalism for Analyzing Agent-based Models,” Complex Adaptive Systems Modeling (2014). Macal et al., et al., “Modeling the Spread of Community-Associated MRSA,” Proceedings of the 2012 Winter Simulation Conference, C. Laroque, J. Himmelspach, R. Pasupathy, O. Rose, and A.M. Uhrmacher, eds., IEEE/ACM, Berlin, FRG (December 2012). Thanks to Fusion, we were able to run the model for the full population of Cook County (2.9 million agents and 1.2 million geographic locations) for the first time. We used this capability to reproduce epidemic curves from a meta-analysis of community-associated methicillin-resistant Staphylococcus aureus (CA-MRSA) infection incidence in Chicago. The model results closely match the observed values. We are in the initial stages for a journal article exploring "search and destroy" responses to MRSA infections. The existing MRSA model has been updated to simulate these responses. The new allocation will allow us to execute simulations runs with this new code. The results will then be the basis for a new journal article. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 100000 Q1: 25000 Q2: 25000 Q3: 25000 Q4: 25000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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Fwd: Allocation Request for NE_RANS
by John Valdes 03 Sep '14

03 Sep '14

Forwarding to allocations-admins list, for posterity. John ----- Forwarded message from "Aithal, Shashikant M." <aithal(a)cels.anl.gov> ----- Date: Wed, 3 Sep 2014 10:17:32 -0500 From: "Aithal, Shashikant M." <aithal(a)cels.anl.gov> To: "Valdes, John P." <valdes(a)anl.gov> CC: "Blaas, John B." <wilshire(a)mcs.anl.gov>, "Bair, Raymond A." <rbair(a)anl.gov>, "Thomas, Justin W." <jthomas(a)anl.gov> Subject: John: Justin Thomas (and his group) need some 70K core-hours for the month of Sept 2014 for the project NE_RANS. He says he is unable to request time through - https://accounts.lcrc.anl.gov/projects.php. Prasad (Justin's postdoc) has sent me a break-down/justification of the time they need for Sept and it seems reasonable to me. Would it be possible to add the 70K core-hours to their account NE_RANS so they can continue with their computations without delay? They have a negative balance now and hence can't run long jobs. Thanks, Shashi Prasad's request for additional time =============== Time distribution: Nek5000 (LDRD two phase flow): 40000 hrs (2 runs) StarCCM+ aeroacoustics and aerodynamics simulations (Cummins-CRADA): 30000 hrs (6 runs) ----- End forwarded message -----

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[LCRC Accounts] Yearly Allocation Request for Bio_catalysis
by accounts＠lcrc.anl.gov 03 Sep '14

03 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Cong Liu Project Name: Bio_catalysis Division: MSD Project title: Biomass Catalysis for Energy Associated funding: Director's Fellowship at Argonne Other Systems: Science: A critical challenge for biomass conversion to fuels is to develop efficient multi-functional catalysts that facilitate the complex multi-step processes. The necessary chemical conversions in biomass catalysis often include ring opening (e.g., C-O bond breaking), dehydroxygenation/hydrogenation, and coupling reactions, etc. It is known that most of the metal-containing catalysts are only able to catalyze one specific conversion step effectively, while possibly failing on other steps. This is due to the different reaction mechanisms involved in different chemical conversions. For instance, our previous studies of CO2 activation by 3d transition metal complexes have shown that C-O bond cleavage occurs more easily with earlier metal catalysts while hydrogenation reaction favors with later metal systems. On the other hand, current multi-functional catalysts show lack of efficiency and often require high temperature and pressure. Better understanding the reaction mechani sms of biomass conversions using computational tools is essentially crucial to new catalysts development. Our group has considerable experience in the area of computational modeling of catalytic pathways as well as molecular simulations on accurately predicting thermochemical properties of chemical conversions of sugar molecules. These studies show, among other findings, that reaction mechanisms of biomass catalysis can provide valuable insights and guidance for experimental discovery of novel catalysts. Our work in this area will be using first principle-based calculations to develop better understandings of the possible reaction pathways for converting anhydrosugars and furans to diesel fuels. Anhydrosugars and furans are major primary products from biomass pyrolysis. These C5 or C6 compounds are potential source to synthesize diesel fuels that are a mixture of C8-C21 hydrocarbon compounds. In order to convert the C5 or C6 chemicals into diesel fuels, an important step is to activate a C=C bond to carry out C-C coupling reaction. On the other hand, ring opening and hydrogenation will be used to either saturate a C=C bond or to remove the oxygens. Recently, nano-scale materials have received increased attention on biomass catalysis, because of the ability of these materials to activation inert chemical bonds. For instance, Atesin et al has reported a selective etheric C-O bond hydrogenolysis catalyzed by Ln(Otf)3/Pd-nanoparticles in ionic liquid. Therefore, designing appropr iate nano-scale heterogeneous catalysts that can facilitate C-C coupling reaction, and multi-functional catalysts for both ring-opening and hydrogenation, is a key scientific challenge that we are going to address in this project. Quantum mechanical calculations will be carried out as follows: a. Identifying suitable computational methods The overall reactions involved in the investigations will be identified and the thermodynamic data for these reactions will be analyzed with a series of candidate computational methods, including both DFT and higher level ab initio methods. Based on our experience, B3LYP (DFT) will be utilized to carry out geometry optimizations and frequency calculations. The energy calculations will be performed with also G4MP2, CCSD(T) and MP2 methods. The highly accurate G4MP2 method that was developed by our group will be used as the bench mark method. The reaction energy and barrier will be calculated for these overall reactions. The most suitable method will be chosen based on efficient computational time and acceptable accuracy. b. Reaction pathways The themochemistry of individual reactions with detailed reaction pathways including important intermediates and transition states is the essential first step towards the understanding of the chemical transformations. This will be investigated using the suitable computational method from step a. Since the chemical transformations such as C-C coupling reactions are rather complicated and will generate many possible intermediate and product species, detailed reaction pathways and all the possible species will be calculated. In addition to gas phase calculations, non-aqueous solvent effect will be considered for reaction energies and barriers. c. The catalysis of C-C coupling reactions The C-C coupling reaction is the key step to convert C5-C6 compounds from the biomass pyrolysis to C8-C21 diesel fuel compounds. Diels-Alder (DA) reactions and aldol condensation are available reactions to achieve this type of transformations. Both homogeneous and heterogeneous catalysts will be studied, in which transition metal complexes (will be used for homogeneous catalysis and metal/metal oxide/alloy nanoparticles will be used for heterogeneous catalysis. For the homogeneous catalysis of the DA reaction, for instance, Lewis acid metal complexes will be considered as potential molecular catalysts. The catalytic properties of Lewis acid metal for DA reaction are due to the coordination of the metal to the functional groups of 1,3-diene, causing the decrease of the LUMO energy of the diene. Thus in the studies of the homogeneous catalysts the effect of the metal center will be the focus of interest. Examples of potential catalysts include 3d metal complexes such as titaniu m dichloride diisopropoxide (Ti(IV)Cl2(iPrO)2), Cr(III), Ni(II) and Cu(II) pincer complexes, and Pd (II)(acac)2 complex. These fundamental studies of molecular models will provide constructive guidance for choosing heterogeneous catalysts, and a set of nanoparticle catalysts will be selected for further investigations, and examples include BaTiO3, Pd and Cu nanoparticles. The correlations and differences between the homogeneous and heterogeneous catalysis will be analyzed, in terms of the catalytic properties of the metal, the impact of the ligands, and the steric/structural effects. d. Multi-functional catalysts for ring opening and hydrogenation reaction An important step of getting the diesel fuel products is to remove the unsaturated bonds and oxygens in the longer chain carbon compounds. In many cases, this step involves both ring opening (breaking C-O bond in a ring) and hydrogenation (removing oxygens). To facilitate both reactions, efficient multi-function catalysts need to be developed. An ideal catalyst would be a bimetallic nanoparticle catalyst supported on a high surface area material, in which one metal acts as an oxophilic acid to reduce the polar bond and the other metal is being a base to help produce dissociated hydrogen. Potential catalysts include Au/Fe3O4 and Au/ZnO nanoparticles, as well as Pt or Pd metal nanoparticles-zeolite catalysts. The catalytic properties will be measured by reaction energetic. Project description: In FY2014, we have completed two of the above aspects, “identifying suitable computational methods” and “reaction pathways”. In FY2015, we are going to focus on the catalysis of C-C coupling reactions. Detailed quantum mechanical calculations will be carried out as follows: 1. To begin with, H-ZSM5 (zeolite catalyst) will be chosen as a potential catalyst for C-C coupling reactions associated with biomass conversion, based on its strong acidity and it ability to facilitate dehydration reactions. A set of C1-C6 compounds will then be selected from the products of biomass pyrolysis, as potential C-C coupling reactants. These compounds are mainly alcohols, aldehydes, ketones, alkenes, and furans. The interactions between these individual compounds and the catalyst (H-ZSM5) will be studied. Specifically, the binding energies of these compounds onto the acidic site of the catalyst will be calculated using DFT methods in VASP. 2. Based on the binding energies, the most strong-binding compounds will be selected for C-C coupling reactions. A reaction network will be built among these selected compounds. Four types of C-C coupling reactions will be considered: Diels-Alder, Aldol, alkylation and Michael addition. In addition, dehydration and deoxygenation reactions will also be taken into account. For example, H-ZSM5 catalyzed C-C coupling reactions furan interacting with acetaldehyde will be investigated with respect to three major reactions: a. furan + furan (Diels-Alder reactions and dehydration), b. furan + acetaldehyde (Diels-Alder reactions and alkylation) and c. acetaldehyde + acetaldehyde (Aldol condensation and dehydration). Reaction energies and barriers will be calculated. All possible reaction pathways will be mapped out and the most important reactions will be identified. These calculations will be carried out using DFT methods in VASP. 3. The calculations of zeolite catalyzed C-C coupling reactions will then be extended to other C1-C5 compounds from biomass pyrolysis. The catalytic properties of the zeolite catalyst will be analyzed, and the correlations of C-C coupling reactions to the acidity of the catalyst will be identified and used as guidance to develop more efficient C-C coupling catalysts. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 480000 Q1: 120000 Q2: 120000 Q3: 120000 Q4: 120000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for MHK
by accounts＠lcrc.anl.gov 02 Sep '14

02 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Mark Grippo Project Name: MHK Division: EVS Project title: Hydrodynamic model development for Cobscook Bay Associated funding: DOE Other Systems: Science: Our overall project objective is to develop a model describing the behavior of fish in response to an underwater turbine. The development of high resolution flow simulations is necessary for this task. Generating these simulations is computationally intensive due to the large domain and small time-step. Consequently, the Blues cluster is necessary to generate the model output in a timely manner. Project description: The behavioral model requires the collection of fish position data and the simulation of flow during the period for which the fish data were collected. The fish position data were collected during two, 72 hr periods in August 2014. Our goal for FY15 is to simulate water flow during these two periods. Based on our previous year of simulations using the Blues cluster, we estimate that we will need 450k core-hours for Q1 and Q2 to complete the necessary simulations. Industry partnership: We are working in partnership with Ocean Renewable Power Company, which operates the turbine. ORPC believes the model results will address environmental issues of concern to environmental regulators. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 900000 Q1: 450000 Q2: 450000 Q3: 0 Q4: 0 Justification: We will need 2 calibration runs per quarter. Based on FY14 work, each calibration run requires 193k hrs for one run of 19 days of tides. Separate runs will be needed to simulate fish data collection periods. For these,we need a 3 day spin up (31K core-hours) followed by roughly 11k core-hours per day of tides, which comes to about 65k core-hours for a field experiment. Therefore for each quarter, we will need( 2*193k + 1*64k ) = 450k core-hours. Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for qmc_for_nuclei
by accounts＠lcrc.anl.gov 02 Sep '14

02 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Robert Wiringa Project Name: qmc_for_nuclei Division: PHY Project title: Quantum Monte Carlo Calculations of Light Nuclei Associated funding: DOE Office of Nuclear Physics Other Systems: ANL Blue Gene/P (INCITE 30M hours for 12C studies) Science: This project uses Quantum Monte Carlo [Green's function (GFMC), variational (VMC), cluster VMC, and auxiliary-field diffusion (AFDMC)] methods to compute ground-state and low-lying excited-state expectation values of energies, densities, electroweak transitions and response, spectroscopic overlaps, etc., for light- and medium-mass nuclei and low-energy scattering reactions involving these nuclei. Realistic two- and three-nucleon potentials are used. Our goal is a description of all of these systems using a Hamiltonian that also provides an excellent description of nucleon-nucleon scattering and nucleonic matter. Such a `standard nuclear model' can then be used, for example, to compute low-energy astrophysical reactions which cannot be experimentally measured. We are also actively engaged in making predictions that can and are being tested at experimental facilities such as ATLAS, NSCL, TRIUMF, and JLab. Project description: A) Electroweak moments and transitions We are studying a variety of electroweak properties and transitions in light p-shell nuclei, including both one- and two-body charge and current operators that include the effect of meson-exchange currents. We recently completed work on electromagnetic transitions in 8Be and have started calculations for moments and M1 and M3 transitions in A=10 nuclei. We also working to determine the nuclear magnetic radii, including the effect of two-body currents. This work is supporting experiments at ATLAS and TRIUMF. We plan to evaluate weak decays in A=8,9 this year. We expect to use 100,000 core hours for this work in FY15. B) A=11,12 nuclei Extensive effort has gone into GFMC calculations of 0+ states in 12C using Intrepid and Mira, but only a few exploratory calculations of other A>10 nuclei have been made. We have made some progress on trial functions for 11B, but other cases like 11Be and 12Be remain to be studied, particularly wave functions that are "clusterized." The VMC codes for these trial functions are running efficiently using a mix of OpenMP inside nodes and MPI between nodes. We are also continuing studies of unnatural parity and intruder states in A=9,10 nuclei. We would like 100,000 cpu hours for this work in FY15. C) Asymptotic normalization coefficients and resonance widths for alpha-decay In the last few years we have developed a new method for evaluating asymptotic normalization coefficients (ANCs) that characterize the long-range tails of nuclear bound states and are the key determinant in low-energy astrophysics reaction rates. The calculation uses a short-range integral technique that can make do with relatively simple variational wave functions. A variant of this method allows the calculation of widths of narrow unbound states. The method has been applied to single-nucleon emission up to A=9 nuclei. We have laid the groundwork for alpha-particle emission and plan to study alpha ANCs and widths nuclei up to A=10. We will need 40,000 hours for this work in FY15. D) Nucleon momentum distributions in A<=12 nuclei We have made extensive evaluations of one- and two-nucleon momentum distributions in nuclei using variational wave functions and posted results on the web. These have been used by groups at JLab, both for analyzing past experiments and planning new ones. Additional calculations for two-nucleon distributions in 4He at many angles and for 12C in general have been requested. We would like 40,000 core hours for this work in FY15. E) Euclidean response of nuclei We have added the ability to compute electromagnetic and neutral-current Euclidean response to the GFMC code. The code development was done on Blues and production calculations for 4He continue to be done there. Production for 12C is being done on Mira. The latter is of great interest for neutrio scattering in detectors and supernovae. In the next FY we will be working on charged current response calculations which will again first be developed on Blues. This work should need 20,000 hours. F) Cluster VMC for medium-mass nuclei We are reviving our program for cluster VMC calculations to make calculations of properties of medium-mass nuclei. We are particularly interested in computing the nuclear matrix element for neutrinoless double beta decay. This should need 50,000 hours. Industry partnership: Project URL: http://www.phy.anl.gov/theory/research/momenta/ Current FY Hours Used: undetermined amount New FY Requested allocation: 350000 Q1: 80000 Q2: 90000 Q3: 90000 Q4: 90000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for UQCLM
by accounts＠lcrc.anl.gov 02 Sep '14

02 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Emil M Constantinescu Project Name: UQCLM Division: MCS Project title: Uncertainty Quantification for Land Model in Climate Science Associated funding: Climate Science for a Sustainable Energy Future; PI: Emil Constantinescu; site PI: Ian Foster Other Systems: Science: In this project we study uncertainty quantification (UQ) methods applied to Community Land Model (CLM). CLM is the land model for the Community Earth System Model (CESM) and the Community Atmosphere Model (CAM). It consists of several sets of large and nonlinear complex systems. We aim to develop intrusive uncertainty quantification methods and to demonstrate their computational advantage over a differentiated version of CLM with automatic differentiation (OpenAD) which will open the way for gradient-based optimization for calibration in land testbed. Project description: In order to improve carbon cycling within Earth System Models, crop representation for corn, spring wheat, and soybean species has been incorporated into the latest version of the Community Land Model (CLM), the land surface model in the Community Earth System Model. As a means to evaluate and improve the CLM-Crop model, we have implemented a calibration strategy that will be used to fine-tune model specific parameters. The calibration process uses a series of observational data of the process, and is used to set of parameters in the computer model as well as estimate their uncertainty. The computer model that we are working on is the crop model component of the CESM/ACME model improved by Argonne process model development team. To calibrate parameters of the crop model, we use the MCMC method. However, running MCMC samplers for complex models such as crop model typically requires thousands of model evaluations. This model evaluation is usually computationally intensive. Hence thousands of model evaluations exhaust available computer resources. And the situation is even worse if we only have a faint idea about the parameters because we don't know how to choose a well-proposed distribution. By using an efficient MCMC method, we will save a lot of computing cost. This method will automatically provide the variance for the next-step proposal distribution by communications between parallel chains. Industry partnership: Project URL: http://www.mcs.anl.gov/~emconsta/Projects_CSSEF.php Current FY Hours Used: undetermined amount New FY Requested allocation: 499000 Q1: 124000 Q2: 125000 Q3: 125000 Q4: 125000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for uncertainty-climate
by accounts＠lcrc.anl.gov 02 Sep '14

02 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Emil M Constantinescu Project Name: uncertainty-climate Division: MCS Project title: Uncertainty in weather forecasting for energy systems Associated funding: Other Systems: NFS @ MCS Science: The theoretical part of the project consists in developing uncertainty models for numerical weather and climate prediction systems for use in the operation and planning of energy systems. Fusion is used to run several scenarios and obtain forecasts and ensemble-based uncertainty information about ambient variables by running weather/climate simulation codes. We also perform adjoint sensitivity analyses that indicate suitable locations for meteorological sensor siting. This information is used in energy management applications such as stochastic optimization control loops that provides optimal operational point for energy systems. A secondary objective is to develop robust data assimilation methods (i.e., correct model predictions with observations) in order to calibrate weather and climate forecasts for effective operation and planning of energy systems. Project description: Wind and solar power are becoming worldwide a significant component of the power generation portfolio. In the U.S. an adoption level of 20% wind power is expected by the year 2030. Such a large-scale adoption casts many challenges to the operation of the electrical power grid because wind power is highly intermittent and difficult to predict. In particular, unit commitment (UC) and energy dispatch (ED) operations are of great importance because of their strong economic impact. >From an operational point of view, we ask how suitable are the forecast capabilities of state-of-the-art numerical weather prediction (NWP) models for the management of energy systems and power grids? This is an important question because NWP models are expected to be used to make real-time operational decisions with important economic implications. To this end, we analyze and develop simulation codes that form the dynamical core of NWP models at the interaction with wind turbines. Industry partnership: None Project URL: http://www.mcs.anl.gov/~emconsta/Projects_ScalableIMEX.php Current FY Hours Used: undetermined amount New FY Requested allocation: 499000 Q1: 124000 Q2: 125000 Q3: 125000 Q4: 125000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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