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[LCRC Accounts] Project Request: Metastable_Materials
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '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: Weronika Walkosz Applicant's institution: ANL Applicant's division: MSD Project Name: Metastable_Materials Project title: First-principles studies of growth mechanisms for metastable materials Associated funding: ANL Strategic LDRD, DOE Other Systems: Carbon, PNL-Chinook Science: The main objective of the project is to develop first-principles models describing the growth of Group-III nitrides in order to establish a firm basis for far-from-equilibrium nitride synthesis in a wide range of compositions. In particular, the growth of InxGa1-xN alloys will be extensively studied in this work because of their widespread applications in solid-state lighting, optoelectronics, and photovoltaics. Although metal organic chemical vapor deposition (MOCVD) is the most efficient and clean deposition process for production of nitride solid-state devices, the growth process for InxGa1-xN via this technique has been observed to display a complex behavior characterized by self-sustaining spatiotemporal chemical oscillations between nanocrystalline islands of InN and elemental In droplets. While these results suggest that the nitrogen activity produced by surface-catalyzed ammonia (NH3) decomposition may be responsible for the observed unusual behavior, an atomistic model of the gas phase and surface chemistries, and catalytic reactions that govern such behavior needs to be developed. We propose calculations aimed at development of a kinetic model, which will help optimize synthesis conditions to grow InxGa1-xN materials of much higher quality for solid-state lighting. The parameters of the model describing oscillatory behavior of InN islands/In droplets during the growth will be determined from the results. Identification of rate-limiting reaction steps will lead to optimization of synthesis conditions and precursors based on this model. The results of the modeling will be validated by comparison to the experimental data obtained in ANL. This model is expected to be applicable to describe kinetically controlled processes in synthesis of other materials. Project description: We will perform first-principles calculations for the adsorption and diffusion of NH3 on GaN, InN, and In surfaces through reaction intermediates such as NH2, NH, N, and H. The simulations will be performed with Vienna Ab-initio Simulation Package (VASP), using plane wave basis sets and PAW potentials. We will first model surfaces of GaN, InN, and In metal in the presence of NH3 to determine the most stable surface sites/configurations for the absorbed NH3 and its decomposed species. Next, diffusion and dissociation pathways of NH3 on various surfaces will be studied by calculating energy barriers using the Nudged Elastic Band Method. The scale of the proposed calculations exceeds small computer cluster capacity. Therefore, we are requesting the LCRC resources to perform a computational study of NH3 on GaN, InN, and In metal. The speed and reliability of the Fusion cluster will allow us to finish the work in a timely manner. The calculations of a dsorption and decomposition of NH3 on different surfaces will take approximately 48 hours each when ran on 64 processors. At least 50 different structures will be calculated. The calculations of the reaction energy barriers (NEB), on the other hand, will require about 96 hours each when ran on 80 processors as determined by on our previous experience with these types of calculations on semiconductors. At least 42 reaction barriers need to be calculated to validate a diffusion model. Therefore, a total allocation of ~ 475,000 processor hours will be needed to perform the proposed calculations. Project URL: Requested allocation: 475,000 Justification: The requester has used 7669 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: xenon
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '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: Zeke Insepov Applicant's institution: ANL Applicant's division: MCS Project Name: xenon Project title: Ab-initio simulation of bubbles in dense media Associated funding: RERTR Other Systems: Blue Gene Science: Summary of the project: Fission gases form small bubbles in nuclear fuels that leads to lattice swelling and cracking. Our simulation will be useful for understanding this phenomenon. In collaboration with the colleagues from Russian Academy of Sciences, Dr. Zeke Insepov of Argonne National Laboratory are working on developing a new interatomic potential for the following metal fuels: Mo-Xe, Mo-U. The aim of the project is to provide molecular dynamics of the evolution of radiation-induced defects with the interatomic potentials verified by ab initio calculations and available experimental data on the properties of the defects (the latter are very limited). The major idea of the project is to take into account the data on per-atom forces and energies (from ab initio calculations) of the configurations with basic types of radiation defects in order to describe correctly the potential surface for their diffusion. Moreover, the force-matching method involved gives a possibility to consider the forces on atoms in different neighboring, including configurations in thermal motion at various densities. Project description: The following calculations will be performed for interatomic potentials Mo-Mo, Mo-Xe, U-U in the form of embedded atom method: 1. Choosing of ‘configuration set’ – the structures to be taken into account during fitting of the potential, calculations of energies and forces on atoms in this configurations from DFT by VASP. 2. Creating of the potential with the use of the ‘configuration set’ by means of force-matching software PotFit. 3. Verification of the potential obtained by comparison with the DFT data: formation energies of vacancies, self-interstitial atoms (SIA) and their clusters, energies of the basic structures of SIAs, their hierarchy. Numerous MD and DFT calculations, basically static, will be performed on this step. 4. Verification of the potential with the experimental data on diffusion of defects (diffusivities, threshold temperatures to induce long-range migration) and production of defects in radiation cascades (structure of the defects and sizes). One more possibility is the threshold energies of the primary knocked atom required to initiate the displacement cascade as a function of the direction angle of the primary atom. All this calculations are dynamic, molecular dynamics package LAMMPS will be used. 5.Improvement of the ‘configuration set’ to reduce the discrepancies revealed in 3 and 4. computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 6 We expect a total of 6 project members (two including a student from University of Illinois, and five staff members from Russian Academy of Sciences. Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Project URL: Requested allocation: 3000000 Justification: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. The size of the simulation box should vary from ~ 10^2 (PotFit) to 10^3 (VASP) or 10^7 (LAMMPS) depending on the size of defect cluster, to ensure there are no interactions with the periodic images via an associated stress fields. All the software involved demonstrates good parallel performance and scalability for the tasks described above. So the typical number of CPUs varies from tens to hundreds (VASP, PotFit) or thousands (LAMMPS). 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 17 Sep '10

17 Sep '10

Hello, A change in allocation has been requested: Requester: insepov (Zeke Insepov) Project: Bubble-2011 Title: Ab-initio simulation of bubbles in dense media Description: The following calculations will be performed for interatomic potentials Mo-Mo, Mo-Xe, U-U in the form of embedded atom method: 1. Choosing of ‘configuration set’ – the structures to be taken into account during fitting of the potential, calculations of energies and forces on atoms in this configurations from DFT by VASP. 2. Creating of the potential with the use of the ‘configuration set’ by means of force-matching software PotFit. 3. Verification of the potential obtained by comparison with the DFT data: formation energies of vacancies, self-interstitial atoms (SIA) and their clusters, energies of the basic structures of SIAs, their hierarchy. Numerous MD and DFT calculations, basically static, will be performed on this step. 4. Verification of the potential with the experimental data on diffusion of defects (diffusivities, threshold temperatures to induce long-range migration) and production of defects in radiation cascades (structure of the defects and sizes). One more possibility is the threshold energies of the primary knocked atom required to initiate the displacement cascade as a function of the direction angle of the primary atom. All this calculations are dynamic, molecular dynamics package LAMMPS will be used. 5.Improvement of the ‘configuration set’ to reduce the discrepancies revealed in 3 and 4. computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 6 We expect a total of 6 project members (two including a student from University of Illinois, and five staff members from Russian Academy of Sciences. Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Current: undetermined amount Justification: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. The size of the simulation box should vary from ~ 10^2 (PotFit) to 10^3 (VASP) or 10^7 (LAMMPS) depending on the size of defect cluster, to ensure there are no interactions with the periodic images via an associated stress fields. All the software involved demonstrates good parallel performance and scalability for the tasks described above. So the typical number of CPUs varies from tens to hundreds (VASP, PotFit) or thousands (LAMMPS). Requested: 3000000 A specific reason has been given: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. 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 Request: Bubble-2011
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '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: Zeke Insepov Applicant's institution: ANL Applicant's division: MCS Project Name: Bubble-2011 Project title: Ab-initio simulation of bubbles in dense media Associated funding: RERTR Other Systems: Blue Gene Science: Summary of the project: Fission gases form small bubbles in nuclear fuels that leads to lattice swelling and cracking. Our simulation will be useful for understanding this phenomenon. In collaboration with the colleagues from Russian Academy of Sciences, Dr. Zeke Insepov of Argonne National Laboratory are working on developing a new interatomic potential for the following metal fuels: Mo-Xe, Mo-U. Project description: computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 6 We expect a total of 6 project members (two including a student from University of Illinois, and five staff members from Russian Academy of Sciences. Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Project URL: Requested allocation: 2940000 Justification: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. 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] Yearly Allocation Request from RAST
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Robert Olson Project Name: RAST Division: MCS Project title: Rapid Genome Annotation Technology Associated funding: NIH - National Institute of Allergy and Infectious Diseases Other Systems: MCS - bioinformatics group infrastructure Science: The objectives of this project are twofold. We will demonstrate that the genome annotation technology created for a small custom-configured compute cluster can be scaled up to run efficiently on a modern large cluster like the LCRC. We will also use the computational resources of the LCRC to compute phylogenetic trees and alignments corresponding to the protein families in the FIGfams library utilized by the genome annotation server. Project description: The RAST server is a genome annotation server developed by the bioinformatics group in MCS that was funded by the NIH Bioinformatics Resource Centers program. Throughout the history of the RAST server, we have made use only of the computational cluster that was funded by NIH for the purpose of hosting RAST. The configuration of this cluster was extensively hand-tuned for the purposes of running RAST. We believe the technology has reached a state of maturity such that we can develop the tools to enable the core computation to execute on a general-purpose scientific cluster like the LCRC. The real test of the success of this work will be to process real genomic data at scale. To this end we will work toward the integration of the RAST server (which provides facilities for the upload of new genomic data, the monitoring of the progress of the pipeline, and tools for online browsing and analysis of the completed annotation as well as downloads of the completed annotation in one of several export formats) with the LCRC as a computational backend. Initially this integration will be manually supervised, but we plan to investigate the technology for a more automated integration. Advances in the RAST technology have decreased the overall computational load on a per-genome basis, but the number of genomes submitted to RAST continues to rise. In 2010 we were successful at porting the core RAST computations to Fusion, but at the same time we brought the more highly optimized computation online on the core RAST server, highly reducing the requirement for the computational offload. In 2011, however, we envision the return for the need for this offload. We plan to further automate the integration of RAST and Fusion, as well as to leverage the Magellan cluster to engineer a family of computational offload facilities for RAST. The RAST project has also made effective use of the Fusion resource for other computations related to the curation of the protein families that underpin the RAST system. We perform detailed all-to-all analyses of the genomes within families of organisms (for instance, all sequenced genomes in the Brucella family of pathogenic bacteria) to determine the precise relationship between the genes in these organisms. Fusion is an excellent platform for such analyses, and we plan to continue such analyses on the other pathogen groups. Project URL: http://rast.nmpdr.org/ Current FY Hours Used: undetermined amount New FY Requested allocation: 50000 Justification: Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A change in allocation has been requested: Requester: insepov (Zeke Insepov) Project: Bubble Title: Ab-initio simulation of bubbles in dense media Description: computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 5 We expect a total of 5 project members (two including a student from Purdue University, and three staff from the University of Palermo). Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Current: undetermined amount Justification: Since the number of users will be at least five, we request a large allocation. Requested: 2940000 A specific reason has been given: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. 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 17 Sep '10

17 Sep '10

Hello, A change in allocation has been requested: Requester: insepov (Zeke Insepov) Project: Bubble Title: Ab-initio simulation of bubbles in dense media Description: computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 5 We expect a total of 5 project members (two including a student from Purdue University, and three staff from the University of Palermo). Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Current: undetermined amount Justification: Since the number of users will be at least five, we request a large allocation. Requested: 2940000 A specific reason has been given: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from qmc_for_nuclei
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

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 Division of Nuclear Physics Other Systems: ANL Blue Gene/P (10M hours for 12C) ANL SiCortex (indeterminate) Science: This project uses Quantum Monte Carlo [Green's function (GFMC), variational (VMC), and auxiliary-field diffusion (AFDMC)] methods to compute ground-state and low-lying excited-state expectation values of energies, densities, structure functions, astrophysical reaction rates, etc., for light 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. Project description: In FY10 we did not make as much use of Fusion as expected - about 70,000 CPU hours total (counting early FY10 hours on Jazz as half-hours on Fusion), partly because we made extensive use of the MCS SiCortex and ALCF Blue Gene for major parts of our research. We expect to continue using those other resources but the SiCortex time is not guaranteed, and it seems that the machine is getting shaky. In FY11 there will be three staff members and three postdocs working on the project. We would like to do the following: A) GFMC Nucleon-Nucleus Scattering We are continuing our studies of nucleon-nucleus scattering for n+3H, p+3He, n+4He, and p+4He, and for parity-violating (PV) n+4He scattering. Eventually we will continue to larger systems, but there are still some unresolved issues with the 3+1 and 4+1 scattering cases. Based on current experience with Fusion, we will need about 30,000 CPU hours to complete the present studies. B) Transitions in A=8-10 Nuclei We have been studying electromagnetic transitions in 10Be and 10C in collaboration with the PHY low-energy experimental group, funded by a joint LDRD project. These studies show a surprising sensitivity to details of the nuclear Hamiltonian, in particular the three-body forces, which we need to explore further. A new postdoc is arriving this fall who will be studying meson-exchange-current contributions to magnetic moments and transitions in A=8-10 nuclei. We are also starting to provide transition densities in 9Be and 10B to help explain pion inelastic-scattering and new neutrino scattering data. For this work we expect to use 50,000 CPU hours in FY11. C) Unnatural-parity and double-intruder states We have been making GFMC calculations for the unnatural-parity excitations (where one nucleon is excited to the next nuclear shell) in 9Be and VMC calculations for unnatural-parity states in 10Be and 10B. We wish to continue this work in FY11, including double-intruder states in A=10 that have two nucleons excited to the next shell, and the parity-inversion in 11Be, where the 1/2+ intruder state is the ground state. Again, we wish to explore the sensitivity to different nuclear Hamiltonians, and estimate the need for 50,000 CPU hours in FY11. D) Neutron drops We will continue to use Auxiliary Field Diffusion Monte Carlo (AFDMC) and GFMC to compute properties of large systems of neutrons. These will be both neutron drops and neutron matter done in periodic boundary conditions. We have two tasks: 1) to provide guidance to the development of energy density functional theories as part of the UNEDF SciDAC, and 2) to test the effect of three-body forces, fitted to light nuclei, in neutron matter. Based on our work this past year, we estimate 30,000 hours for this work in FY11. The Quantum Monte Carlo methods work very efficiently on parallel processors. We use MPI and see speed-up efficiencies better than 95% for up to 250 CPU's on Fusion, with sustained speeds of 1.8 GFLOPS/CPU. Using ADLB and OpenMP on BG/P we have run efficiently on 130,000 processors. We have already demonstrated that OpenMP also works well for us on Fusion for larger nuclei. This all adds up to 160,000 hours. Project URL: http://www.phy.anl.gov/theory/research/forces.html Current FY Hours Used: undetermined amount New FY Requested allocation: 160000 Justification: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from stoch_prog
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Cosmin Petra Project Name: stoch_prog Division: Mathematics and Computer Science Division Project title: Stochastic Programming and Application for Energy Systems Associated funding: DOE-ASCR: Mathematics of Petascale Data Program. Scalable Algorithms for Gaussian Processes. Mihai Anitescu, PI. Other Systems: Science: This project is an optimization framework that exploits the weather forecast information in the operation of energy systems. Our objective is to illustrate how the use of forecast information and high accuracy physics and computations can translate into lower operating costs. We will solve the stochastic unit commitment/energy dispatch problem with network transmission constraints and wind power generation. Project description: In the previous year, we were able to obtain a high level of parallelization in solving stochastic optimization problems. The half-arrow shaped structure these problems have was exploited at the linear algebra layer in an optimization framework based on interior-point methods. We devised a scenario-based decomposition that uses the Schur-complement technique. The code we implemented, PIPS, was able to solve problems up to 189 million variables using 2,048 cores on Fusion with a (strong) scaling efficiency of 78%. The efficiency of the 1024 cores run was slightly better than 90%. We also used Elemental to parallelize dense linear solves with the Schur complement matrix. When solving more complex stochastic optimization problems like the stochastic unit commitment problem with network transmission constraints, the scenario (second stage) subproblems become really large and impose memory related constraints on how many MPI processes can be run on one node. We will follow a mixed approach MPI+SMP to overcome this limitation. On the other hand, the first stage solves involving the Schur complement matrix will be also performed in the same mixed programming model using the built-in features of Elemental. We expect to perform tests involving all Fusion's cores. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 300000 Justification: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from RANS_REACTOR
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: David Pointer Project Name: RANS_REACTOR Division: NE Project title: Reynolds Averaged Navier Stokes Simulations to Support Advanced Reactor Concept Development Associated funding: DOE-NE GenIV Reactors and Nuclear Energy University Programs Other Systems: Small NE division reserv and eddy clusters MCS cosmea cluster Science: Demonstrate the applicability of finite volume Reynolds Averaged Navier Stokes methods to advanced reactor design analyses; contribute to the advancement of transformational sodium-cooled fast reactor and high-temperature gas-cooled reactor conceptual designs Project description: Computational Methods: The general-purpose commercial CFD code Star-CD is a finite volume formulation code for the analysis of compressible and incompressible flows and heat transfer. Star-CCM+ supports the use of generic polyhedral mesh elements, greatly simplifying the generation of computational meshes for complex geometries. The SIMPLE algorithm is used with Rhie-Chow interpolation for pressure- velocity coupling and algebraic multi-grid preconditioning. A 2nd-order central differencing scheme will be applied to all cases. Scalability: The scalability of the current version of Star-CD has been demonstrated for more than 40,000 cores on the Jaguar Cray XT at ORNL by Steve Behling of CD-adapco group. Simulations Planned (with estimated CPU times based on scoping studies completed on NE division clusters in the prior year): 15 jobs * 2000 node-hours/job = 30000 node hours - Complete solution verification study for OECD T-junction benchmark simulations 5 jobs * 24000 node-hours/job = 120000 node hours - unsteady fluid dynamis and heat transfer simulations for Sodium-cooled Fast Reactor (SFR) core design 10 jobs * 5000 node-hours/job = 50000 node hours - steady state simulations of boiling in PWR fuel assembly for OECD international benchmark study Users: Dave Pointer, Elia Merzari, Jeffrey Smith, Adrian Tentner + 3 Summer Students + 1 (still) unidentified post-doc Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Justification: Thank You, The LCRC Accounts System

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