August 2016 - Allocations-admins - mailman3.cels.anl.gov

New LCRC report submitted for XRayFuelSpray
by support＠lcrc.anl.gov 22 Aug '16

22 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=XRayFuelSpray

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Re: [allocations-admins] [LCRC Accounts] Project Request: HepSim
by Roberts, John E. 19 Aug '16

19 Aug '16

Just to clarify, the Applicant for this project is actually Sergei Chekanov. He was having trouble with the form so I sent it in for him. Thanks! -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 8/19/16, 4:49 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of 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: John Roberts Applicant's institution: ANL Applicant's division: HEP Project Name: HepSim Project title: Monte Carlo Geant4 simulations for future particle experiments Associated funding: NONE Other Systems: OSG-CI Science: Run Geant4 simulations using the SLIC software. The project will be used to fill HepSim database for physics and detector-performace studies for High-Luminosity LHC, ILC (International Linear Collider), VLHC ("Very Large Hadron Collider"), FCC-hh (“Future Circular Collider”) and other future circular colliders. Project description: computational methods: running Geant4 scalability issues: none experiments planned: FCC software requirements: gcc49, python, java technical details: running jobs in parallel efficiency of the code: 99% expected number of project members: 4 Industry partnership: none Project URL: Requested allocation: 400000 Q1: 0 Q2: 0 Q3: 0 Q4: 400000 Justification: 99% Storage requirements: 1 TB The requester has used undetermined amount 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: HepSim
by accounts＠lcrc.anl.gov 19 Aug '16

19 Aug '16

Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: John Roberts Applicant's institution: ANL Applicant's division: HEP Project Name: HepSim Project title: Monte Carlo Geant4 simulations for future particle experiments Associated funding: NONE Other Systems: OSG-CI Science: Run Geant4 simulations using the SLIC software. The project will be used to fill HepSim database for physics and detector-performace studies for High-Luminosity LHC, ILC (International Linear Collider), VLHC ("Very Large Hadron Collider"), FCC-hh (“Future Circular Collider”) and other future circular colliders. Project description: computational methods: running Geant4 scalability issues: none experiments planned: FCC software requirements: gcc49, python, java technical details: running jobs in parallel efficiency of the code: 99% expected number of project members: 4 Industry partnership: none Project URL: Requested allocation: 400000 Q1: 0 Q2: 0 Q3: 0 Q4: 400000 Justification: 99% Storage requirements: 1 TB The requester has used undetermined amount 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 for uncertainty-climate
by accounts＠lcrc.anl.gov 19 Aug '16

19 Aug '16

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: We will develop of global sensitivity analysis for likelihood functions. This has the benefit of reducing the models to manageable sizes so they can be fit effectively and efficiently. The procedure relies on running local sensitivities in parallel and then post processing the results. Industry partnership: Project URL: http://www.mcs.anl.gov/~emconsta/Projects_ScalableIMEX.php Current FY Hours Used: undetermined amount New FY Requested allocation: 350000 Q1: 50000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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New LCRC report submitted for uncertainty-climate
by support＠lcrc.anl.gov 19 Aug '16

19 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=uncertainty-c…

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New LCRC report submitted for ApsRenewalLattice
by support＠lcrc.anl.gov 19 Aug '16

19 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=ApsRenewalLat…

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[LCRC Accounts] Yearly Allocation Request for Meso
by accounts＠lcrc.anl.gov 18 Aug '16

18 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Olle Heinonen Project Name: Meso Division: MSD Project title: Mesoscale computational materials science Associated funding: BES (FWP 59001-00-105), CHiMaD (NIST), BES (Computational Materials Hub MiCCom, ORNL-led hub, Condensed matter theory FWP) Other Systems: serafina cluster (MSD), BG/Q, CNM cluster Science: - Simulations of mesoscale coupled elastic/ferroic systems - Electronic structure and transport in oxide structures and complex oxides - Magnetization behavior and dynamics in nanostructured magnetic systems - microstructural evolution in superalloys. Project description: This project has three thrusts: (i) development of computational codes and algorithms for mesoscale modeling of inhomogeneous materials systems and applications of these codes, (ii) modeling of magnetic micron- and nano-scale systems, and (iii) first-principle modeling of metal/oxide/metal heterostructures and complex oxides. In the first thrust, we are developing scalable finite element codes for coupled elastic-ferroic systems, as well as charged particles immersed in a dielectric fluid subjected to electric fields. The code developments build on libraries such as libmesh and PETSc to achieve portable, scalable and highly efficiently parallelized codes. In particular, we are developing codes that combine fast-multipole methods with boundary element methods (FMM-BEM)to calculate long-range electrostatic and magnetostatic fields from bound and free surface charges. Within the MOOSE framework, we are also developing solvers for coupled ferroelectric/ferromagnetic-elastic systems. We will in the coming year integrate the FMM-BEM method with the MOOSE framework and apply the codes to study ferroelectric or ferromagnetic thin films and nanoparticles, as well as inhomogeneous composite multiferroic systems. We are in contact with a number of experimental groups with which we expect to collaborate. The work in this first thrust is integrated into codes under the MICCoM computational materials center led by Giulia Galli. The codes developed under this thrust are also massively scalable to leadership-class computer platforms. The programming language for these developments is C++. As we move from development to production phases we expect to run on up to 248 cores on fusion and blues. The MOOSE framework has been shown to scale almost linearly up to some 100k cores on BG/Q without any BG/Q-specific optimization. For the FMM-BEM method we have already shown linear scaling with the number of cores (using hybrid MPI-threading) to hundreds of cores. In the second thrust we are modeling static and dynamic magnet configurations in a variety of magnetic systems. This work is in collaboration with a number of experimental groups at Argonne and around the world. The workhorse of this thrust is a homemade micromagnetic code, or set of codes, in FORTRAN90 parallellized using OpenMP in addition to mkl libraries (in particular mkl dft); they only run on one node at a time but have been optimized and are highly efficient, typically running at 95% efficiency on eight to 32 cores. These runs typically consume one node on fusion or blues (all cores on the node), including the msd queue's Haswell nodes for one to 30 wall-hours. In thrust (iii), we are using the SIESTA/smeagol (a development version), quantum espresso (QE) and FHI-aims density functional theory based codes. All have been built and optimized for blues/fusion and we can routinely run on up to a few hundred cores (up to some tens of thousand cores on BG/Q) using hybrid parallelization (smeagol) or just MPI tasks (QE and FHI-aims). We are continuing to model electronic structure and transport properties of oxide heterostructures and complex oxides. The focus is shifting a bit FY2017 since this thrust will be aligned with the BES-funded computational materials center (led by ORNL). We expect there to be about seven members in this project (PI, two co-PIs, three post-docs and one graduate student). Industry partnership: N/A Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 600000 Q1: 150000 Q2: 150000 Q3: 150000 Q4: 150000 Justification: The codes we will use have all been tested and optimized and run efficiently on blues. Storage requirements: 2 TB. We have already used up 1TB. I am constantly asking project members to do house cleaning, delete obsolete data, compress and archive data to be kept. Thank You, The LCRC Accounts System

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New LCRC report submitted for CFD-TPM
by support＠lcrc.anl.gov 18 Aug '16

18 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=CFD-TPM

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New LCRC report submitted for NE_RANS
by support＠lcrc.anl.gov 18 Aug '16

18 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=NE_RANS

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[LCRC Accounts] Yearly Allocation Request for CFD-TPM
by accounts＠lcrc.anl.gov 18 Aug '16

18 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Prasad Vegendla Project Name: CFD-TPM Division: NE Project title: Computational Fluid Dynamics Modeling of Two-phase Boiling Flow and Critical Heat Flux Associated funding: Strategic-LDRD Other Systems: Science: Multi-phase flow and boiling are of fundamental importance in the design of nuclear reactors used for energy generation, the vast majority of which are cooled by water. These reactors, referred to as Light Water Reactors (LWRs), can be divided into two major types: the Boiling Water Reactors (BWR) designed to operate under saturated boiling conditions, and the Pressurized Water Reactors (PWR) designed to operate at higher pressure than the BWRs and under sub-cooled boiling conditions. The assessment of the fuel assembly behavior under two-phase flow conditions is of particular importance, since many design and safety criteria depend on it. In particular, boiling flows are subject to the phenomenon known as "boiling crisis" where, for high cladding surface heat fluxes (exceeding the critical heat flux or CHF), the heat transfer between the cladding and coolant deteriorates, leading to sharply higher cladding surface temperatures. Such temperatures lead to a deterior ation of cladding structural integrity and ultimately to fuel pin failure and radionuclide release. Therefore, the Nuclear Regulatory Commission requires vendors to accurately evaluate the CHF phenomenon in their nuclear reactor designs, and to demonstrate that the “boiling crisis” can be avoided in their reactors even under unlikely hypothetical accident scenarios. New fuel assembly designs need therefore to be tested in very expensive high-power, full-scale water loops, of which very few exist. • The main objective of this project is to build two-fluid boiling framework in the Nek5000 solver. As a first step, a homogeneous and drift-flux model successfully implemented, which will be used to validate more sophisticated approaches that will be developed later, including two-fluid modeling approaches. Project description: In boiling water reactors, dryout is an important limiting phenomenon in the design of heat exchangers and is associated with the disappearance of the liquid film on the wall in heat exchanger tube. A consequence of this non-wetting heated surface deteriorates the convective heat transfer mechanism resulting in a large rise in the wall temperature of heat flux imposed system such as nuclear reactor fuel rod assemblies. Since dryout is a hydrodynamic phenomenon involving entrainment and re-deposition of droplets as well as boiling/evaporation of the liquid, the location of dryout is dynamic and its fluctuation may also give rise to thermal fatigue and corrosion. A large number of experimental and theoretical studies have been conducted over the past several decades to understand and quantify the processes leading to dryout in a heat exchanger tube. * Nek5000 is a highly-scalable open-source transient CFD code developed by MCS-Argonne National Laboratory. This code is based on spectral element method and it is written in basic FORTRAN and C languages. It has more than 200 users world-wide and a long history of development, verification, and validation. * In this project, Nek5000 is used as a platform to develop two-fluid model. * In order to validate the Nek5000 development for two-phase boiling capability, several simulation runs are planned for wide range of pressure, mass flux and wall heat flux. * In FY2016, blues allocated hours are efficiently used for projects of CFD-TPM and NE_RANS. * A total of 4 members can use the allocated hours Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: Nek5000 is a highly scalable tool on fusion. NE users demonstrated good scalability up to several hundred cores. Recent simulations of homogeneous two-fluid boiling model on Fusion cores reported 10% and 58% overhead associated with MPI communication for 128 and 256 cores, respectively. Storage requirements: 1 TB Thank You, The LCRC Accounts System

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