August 2012 - Allocations-admins - mailman3.cels.anl.gov

New LCRC report submitted for Dow-scaling
by support＠lcrc.anl.gov 21 Aug '12

21 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=Dow-scaling

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[LCRC Accounts] Project Request: Multi-physics-Foam
by accounts＠lcrc.anl.gov 21 Aug '12

21 Aug '12

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: Shashi Aithal Applicant's institution: ANL Applicant's division: MCS Project Name: Multi-physics-Foam Project title: Investigation of multiphysics capabilities in OpenFoam. Associated funding: Other Systems: Science: OpenFOAM (OF) is a multi-physics open-source solver code capable of modeling a wide-range of problems of interest to various divisions at ANL. One of the strengths of OpenFOAM is that new solvers and utilities can be created by its users. In this project, various models of OF will be tested for large problem sizes. The problems to be investigated are as follows: (1) Various turbulence models for compressible and incompressible flows (2) MHD capabilities of OF for liquid-metal flows (3) DSMCFOAM for rarified flows encountered in materials processing (4) Reacting flows encountered in IC engines. Project description: OF is parallel, finite-volume CFD code. OF version 2.1.0 has been installed and tested on Fusion. Preliminary scaling studies on dsmcFoam and dieselFoam have shown good scalability. Small DSMC cases (1 million cells) have shown good scalability up to 192 cores. DieselFoam has shown good scalability up to 512 cores with about 500K cells. As mentioned above, the plan for this project is to test various multi-physics modules and solvers and access its use for various ANL strategic missions. Project URL: Requested allocation: 95000 Q1: 20000 Q2: 25000 Q3: 25000 Q4: 25000 Justification: 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 from Dissolution
by accounts＠lcrc.anl.gov 20 Aug '12

20 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Roy Benedek Project Name: Dissolution Division: CSE Project title: Dynamical simulation of lithium manganate spinel dissolution in acid Associated funding: Office of FreedomCar and Vehicle Technologies (Batteries for Advanced Transportation Technologies (BATT) Program), U. S. Dept. of Energy Other Systems: NERSC Science: The acid-promoted dissolution of lithium manganate, LiMn2O4, is an obstacle to its application as a cathode material in lithium-ion batteries. Although dissolution-inhibition strategies are available (such as coating the surface with a thin protective layer), a better fundamental understanding of the dissolution process would help focus battery-design efforts. Project description: In work described in the Progress Report, first principles MD simulations have suggested two mechanisms by which acid anions (fluorine in the case of HF), promote the dissolution of Mn ions from the surface of the lithium-ion-battery cathode, lithium manganate. First, F ions in the acid adsorb to Mn ions at the surface of LiMn2O4. The strong chemical bond between a surface Mn and the adsorbate weakens the bonds between the Mn and the substrate O ions bound to it, by virtue of the bond-order conservation principle. Second, as the Mn-F complex detaches from the substrate, electron charge transfer from the substrate reduces the Mn ion from its initial trivalent state before dissolution to a divalent state, its equilibrium state in aqueous solution. After the Mn ion is reduced, its attraction to the substrate, and the probability of reattachment, is greatly diminished. In neutral water, electron transfer, and reduction of the trivalent Mn, also occurs as it detaches from the substrate, but only and a greater distance, and not as readily, as in the acidic medium. Thus, the dissolution is greatly enhanced in acid. Work in the next FY will be directed at corroborating and confirming the generality of the mechanisms proposed above for the enhancement of LiMn2O4 spinel dissolution by acid. The simulations that suggested the above mechanism were based on dissolution of Mn from (110) surfaces to which the Mn ions were three-fold coordinated. More commonly, surface Mn occurs in four-fold coordinated sites, and therefore, we would like to confirm that qualitatively similar behavior applies in the case of dissolution of four-fold-coordinate Mn ions at lithium manganate surfaces. Simulations will be performed of Mn ion dissolution at four-fold coordinated sites at (001) surfaces. Our simulations up to now have been limited to room temperature (actually 375K, as mentioned in the Progress Report). We intend to perform simulations at at temperature 75K higher to explore how temperature influences the dissolution process. According to our interpretation, another aspect of the enhancement of spinel dissolution by acid is the weakening of Mn bonding with the substrate, attributed to bond-order conservation effects in the presence of strong bonding of F ions to surface Mn. Small cluster calculations will be performed to elucidate on a simple system the bond-weakening effect of F adsorption to spinel. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 60000 Q1: 15000 Q2: 15000 Q3: 15000 Q4: 15000 Justification: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from LiBattModeling
by accounts＠lcrc.anl.gov 20 Aug '12

20 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Roy Benedek Project Name: LiBattModeling Division: CSE Project title: Lithium-Ion Battery Electrode Modeling Associated funding: DOE Office of Vehicle Technologies, EERE (Batteries for Advanced Transportation Technologies [BATT] Program) Other Systems: NERSC Science: First principles local-density-functional-theory methods are applied to calculate physical and electrochemical properties of lithium-ion-battery-electrode materials. This work complements an experimental program in the Battery Department of CSE. The primary focus in the next FY will be to model lithium-excess layered materials, as described in the Project Description. Project description: This project in the next FY will focus on modeling the structure and transformations of Li-excess layered electrode materials (referred to as LMR-NMC), with composition xLi2MnO3•(1-x)LiMO2 (M = Ni, Mn, Co), which deliver high capacity and energy density in lithium ion batteries. Remediation of the voltage-fade phenomenon in these materials has become an important objective of the Applied Battery Research for Transportation program. Among the objectives of the modeling are: (1) simulation of the local atomic arrangements in representative LMR-NMC materials, for example, with M=Mn0.5Ni0.5. Monte Carlo simulations will be performed, using cluster expansion techniques, to determine thermal equilibrium atomic arrangements at typical synthesis temperatures (about 800°C); (2) simulations of the properties of selected dopants in LMR-NMC, introduced to stabilize the structure after the first-charge activation. One strategy to be investigated involves dopants, such as Ru, that have both tetravalent and pentavalent states, to stabilize the Li2MnO3 domains after activation. Another strategy is to employ dopants that would serve as pillars to prevent layer collapse following activation. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 160000 Q1: 40000 Q2: 40000 Q3: 40000 Q4: 40000 Justification: Thank You, The LCRC Accounts System

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New LCRC report submitted for Lattice-QCD
by support＠lcrc.anl.gov 17 Aug '12

17 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=Lattice-QCD

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[LCRC Accounts] Yearly Allocation Request from UNEDF_Optimization
by accounts＠lcrc.anl.gov 16 Aug '12

16 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Stefan Wild Project Name: UNEDF_Optimization Division: MCS Project title: Optimization for the NUCLEI SciDAC-3 Associated funding: DOE ASCR/NP/NNSA SciDAC-3 project NUCLEI DOE ASCR SciDAC Institutes FASTMath & SUPER Other Systems: 45K CPU-hours on the Cray XT4 (Franklin) at NERSC Science: The NUCLEI (NUclear Computational Low-Energy Initiative) project will build upon recent successes in large-scale computations of atomic nuclei to provide results critical to nuclear science and nuclear astrophysics, and to nuclear applications in energy and national security. The large-scale computations we envision will transform the fields of low-energy nuclear physics and astrophysics. Physics topics to be addressed include nuclear interactions and their uncertainties, ab-initio studies of light nuclei and their reactions and of nucleonic matter and its astrophysical properties. We will also fundamentally advance the studies of neutron-rich nuclei and the fission of heavy nuclei, and the key nuclear physics issues in neutron stars and tests of fundamental symmetries. Project description: We are building upon our optimization successes under the SciDAC-2 UNEDF (Universal Nuclear Energy Density Functional) project in the successor project NUCLEI. In this project, optimizations over parameter spaces corresponding to energy density functional parameters will be performed using the Argonne-developed POUNDERS optimization algorithm. We will work with DFT codes HFBTHO and HFODD and begin work with ab initio codes such as MFDn. These physics codes will be run using parallel resources, in some cases with each of 100 nuclei being run on a separate core, in others (such as with MFDn), a simulating a single nucleus will require up to hundreds of nodes. In the past we have used OpenMP at the nucleus level in concert with library and compiler-based optimizations to bring the wall time of a single by a factor 10. We will continue such code optimizations for the next-generation codes developed under NUCLEI. We anticipate using 60k core-hours for this task in FY13. For our parameter optimizations, we typically have 10-20 parameters and require on the order of 300 simulations. Based on the current simulation time, we would thus require 120 8-core nodes for up to 6 hours, or 6k core-hours for each version of the functional we want to optimize. Past experience has let us to expect to do roughly 40 such optimizations in FY13, for a total of 240k core-hours for this task. POUNDERS is available in the Toolkit of Advanced Optimization (TAO), but we still prototype specialized versions of the algorithm using MATLAB/Octave on a single, master node. We will test updates to the TAO version on Fusion and compare the performance and correctness against the MATLAB/Octave versions. As in the past, we will have roughly 4 users for this project. Project URL: http://computingnuclei.org Current FY Hours Used: undetermined amount New FY Requested allocation: 300000 Q1: 75000 Q2: 75000 Q3: 75000 Q4: 75000 Justification: N/a Thank You, The LCRC Accounts System

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New LCRC report submitted for ApsRenewalLattice
by support＠lcrc.anl.gov 15 Aug '12

15 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=ApsRenewalLat…

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[LCRC Accounts] Yearly Allocation Request from DVI_Materials
by accounts＠lcrc.anl.gov 15 Aug '12

15 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: lei wang Project Name: DVI_Materials Division: MCS Project title: DVI Solvers for Material Science Associated funding: DOE ASCR ARPA-E, FASTMath SciDAC Other Systems: Science: This project uses differential variational inequalities (DVIs) for heterogeneous materials problems, which describe the mesoscale behavior of irradiate damaged materials, for example in a nuclear reactor. The phase field approach is used for modeling microstructure in the mesoscale. Since the diffuse boundary between phases must be localized, one needs to use double obstacle potentials for generating the free energy functional. This results in a differential variational inequality. Our aim is to develop algorithms and software for large-scale DVIs in collaboration with material scientists. Project description: 1. computational methods 2. scalability issures 3. experiments planned Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 2000 Q1: 500 Q2: 500 Q3: 500 Q4: 500 Justification: Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: apsquared
by accounts＠lcrc.anl.gov 14 Aug '12

14 Aug '12

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: Stefan Wild Applicant's institution: ANL Applicant's division: MCS Project Name: apsquared Project title: APS^2: Advanced Parallel optimization Solvers for APS upgrade simulations Associated funding: LDRD Other Systems: APS and MCS internal clusters Science: In this project we will test novel derivative-free optimization methods for estimating parameters in state-of-the-art accelerator simulations. Optimization is the single most time-consuming task in numerous simulation-based accelerator design problems because it requires running simulations for many different potential designs. Often, the underlying calculations are inherently serial (or only up to a point), so additional parallelization must occur at the level of the optimization algorithm rather than at the level of the design evaluation. We will test various implementations from a new class of model-based, structure-exploiting algorithms that use multiple design simulations performed in parallel to reduce the time to solution. Project description: Prototype implementations of optimization algorithms will be developed in Matlab/Octave and more advanced codes will be written in C and available in the open-source Toolkit for Advanced Optimization (TAO). The accelerator simulations will be run in ELEGANT (serial) and PELEGANT (parallel), which is developed by collaborator Borland (ASD) and requires the APS' SDDS toolkit (http://www.aps.anl.gov/Accelerator_Systems_Division/Accelerator_Operations_…) We will test on a variety of problems, from those where the accelerator simulator is run on a single node (such as optimization of nonlinear dynamics in the APS upgrade, which requires serial computation of complex linear optics solutions) to those that scale up to hundreds of cores/dozens of nodes (such as when setting the strength of skew quadrupoles to recalibrate vertical beam sizes). We will test a variety of different algorithmic strategies, where the number of simultaneous designs generated by the optimization algorithm ranges from 2 to in the hundreds. The concurrencies of the simulator and the optimization algorithm are result in multiplicative parallelism, so we expect our largest runs will use thousands of cores for roughly 1 wall-hour. Smaller jobs will require fewer cores but more wall time. Project members will include three MCS developers (Wild, Munson, Sarich) and two ASD developers (Borland and Shang). We are requesting less time initially since we expect to be able to prototype many of our codes on smaller machines initially. Project URL: Requested allocation: 170000 Q1: 30000 Q2: 40000 Q3: 50000 Q4: 50000 Justification: N/a 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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New LCRC report submitted for HSCD
by support＠lcrc.anl.gov 11 Aug '12

11 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=HSCD

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