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

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

12 Sep '14

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: Nicola Ferrier Applicant's institution: ANL Applicant's division: MCS Project Name: hipgisaxs Project title: Simulation of Grazing Incident Small Angle X-ray Scattering Associated funding: Uchicago Institute for Molecular Engineering Other Systems: Science: Directed Self Assembly (DSA) of block copolymer films on lithographically defined chemically nanopatterned surfaces is an emerging technology originally developed by Nealey and de Pablo (our UChicago collaborators) that is well-positioned for commercialization in nanolithography and nanomanufacturing. A critical need is to capture the details of the three-dimensional structure of individual block copolymer domains, and the collective averages of three-dimensional structure and pattern perfection over large areas, all as a function of materials, processing and boundary conditions used in DSA. Our goal is to develop computational tools for analysis of grazing incident small angle x-ray scattering (GISAXS) data in order to accurately characterize the 3D structure of materials. Project description: John Low and I have been working to have software from LBL, HiPGISAXS (High Performance GISAXS), operational at ANL. This software simulates forward scattering spectra from complex shapes (represented by triangulated surfaces). Accuracy scales (inversely) with the size of the triangles, while computational demands scales with the number of triangles. Thus accurate simulation of a large area of material (many square microns) requires hundreds of millions of triangles. We are currently starting to explore this space (accuracy vs. computational load). The forward scattering (HiPGISAXS) will be integrated into a workflow where output from MD simulations will be used to generate the triangulated surface that is input to HiPGISAXS. Comparison with experimental spectra will be used to “feedback” to the simulations. Currently MD simulation data (stored on disk) is used to generate HiPGISAXS inputs (on a single core machine). Techniques for quantitative comparison of simulated and experimental spectra is under development. In a related project (Manolis Doxastakis, MSD), 2D methods are being explored. These projects are synergistic (with teams meeting weekly). Industry partnership: Intel funds my colloborators (Paul Nealey) at UChicago Institute for Molecular Engineering on a projected called "Narrowing the options for 16 nm full pitch DSA and below". Intel is interested in characterization of materials used in the elcctronics industry (i.e. block co-polymers). Project URL: Requested allocation: 100000 Q1: 25000 Q2: 25000 Q3: 25000 Q4: 25000 Justification: Storage requirements: < 1TB is needed. 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 SRF-materials
by accounts＠lcrc.anl.gov 12 Sep '14

12 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Denise Ford Project Name: SRF-materials Division: MSD Project title: Modeling of Impurity Structures in Niobium Superconducting Radio-Frequency Cavities Associated funding: DOE-HEP Other Systems: ANL CNM - Carbon Science: This objective of this project is to model the effects of chemical impurities on the niobium used to construct superconducting radio-frequency (SRF) cavities. Niobium SRF cavities are a key technology for high-performance linear particle accelerators, and will be used in high energy physics applications such as a proposed 8 GeV proton source at Fermilab, and potentially in accelerators for waste management from nuclear power sources, for synchrotron light sources, and for neutron sources. SRF cavity performance is characterized by the accelerating gradient and the quality factor (a measure of the stored energy versus the dissipated power), both of which are highly sensitive to the structure and composition of the top ~100 nm of a cavity’s surface. Absorption of chemical impurities during processing can affect both the maximum accelerating gradient and the quality factor. Two examples, which will be the focus of this project, are (i) the formation of a surface oxide film, approximately 20 nm thick, which is composed of layers of Nb2O5, NbO2, NbO, and a gradient of dissolved oxygen in the niobium bulk; and (ii) the formation of hydride precipitates. The niobium oxides can accommodate substantial off-stoichiometry, which results in some cases in local magnetic moments. This is detrimental for superconductivity because magnetic impurities create normal conducting states within the superconducting energy gap. Hydride precipitation is detrimental because the hydrides with an ordered structure are not superconducting above 2 K. On the other hand, the presence of interstitial oxygen, nitrogen, and carbon may be beneficial to SRF cavity performance at low concentrations. A steep drop-off of the quality factor at the onset of the RF field can be observed in cavities made from high purity niobium, but not typically in cavities from lower purity reactor grade niobium. This is because oxygen, nitrogen, and possibly carbon can trap hydrogen atoms, which prevents their diffusion and precipitate formation. The tetragonal and cubic niobium nitrides also have superconducting transition temperatures that are higher than that of pure niobium, so formation of these phases may potentially benefit niobium SRF cavities. This project will utilize VASP to model the interactions of chemical impurities in niobium and the formation of the phases described above to shed light on processes that may positively or negatively affect the performance of niobium SRF cavities. Project description: This phase of the project will focus on surface and interface properties. We are particularly interested in the change in superconducting properties at surfaces and across the interfaces between the host niobium and impurity phase precipitates. Since the lattices of the precipitates and the host niobium metal may deform considerably near the interfaces, we will consider bulk models of precipitates and the niobium under strain, as well as full interface models. The models will consist of up ~100 atoms. Density functional theory in VASP will be used to optimize the geometries of the models and calculate their electronic properties. Phonon DOS and dispersions will be evaluated using Phonopy, which uses the force constants calculated for atomic perturbations via density functional theory in VASP. Since defects, including interfaces, reduce the symmetry of the systems, many perturbations will need to be performed for some of these models to accurately assess the phonon properties. Abinit will also be used to calculate the superconducting properties (electron-phonon coupling and transition temperature) of select structures. Accurate determination of the electron-phonon coupling is very computationally demanding, requiring dense k-point and q-point grids. Abinit parallelizes over k-points, bands, and perturbations; so it is particularly suitable for use on large machines with many cores. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Anharmonic_systems
by accounts＠lcrc.anl.gov 12 Sep '14

12 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Darya Aleinikava Project Name: Anharmonic_systems Division: CSE Project title: Analysis of dynamical complexities of highly anharmonic systems Associated funding: Other Systems: High-performance GPU cluster Golem Science: The goal of this project is to study the dynamical complexities of systems with arbitrary degree of anharmonicity. The first objective of this work is to calculate a statistical descriptor, such as density of states (DOS), and use it to analyze the properties of various structures, such as molecules and clusters, as a function of their composition, size, equilibrium configuration, etc. DOS is the central figure of statistical mechanics since it is the basis for computation of all thermodynamic quantities, and it also plays a major role in a theory of chemical kinetics because it allows a direct evaluation of reaction rates. The non-trivial problem of finding DOS for arbitrary anharmonic systems has been researched extensively over the last 60 years, but no exact solution that would be applicable in all cases was found. We developed an original quantum algorithm with provides an exact solution for arbitrary (including highly anharmonic) systems. This project will involve MD simulations, which are performed on various nanoscale systems with the use of many-body potentials. Such simulations will produce power spectra, which serve as an input into a newly developed algorithm, yielding the exact anharmonic density of states thus eliminating the need to use various approximations. As the second aspect of the project we will address the problem of mixing, where we plan to utilize such descriptors as mixing energy and mixing coefficient, collected during MD simulation runs, to investigate the structural changes of different isomers during high-energy dynamics which is of particular importance in the study of multiple-steps melting transitions. Project description: Efficient codes for original algorithm and MD simulations, which were developed earlier and tested on Fusion and high-performance GPU cluster Golem, will be extensively applied to Ar, Ne, Al, Ni, and mixed clusters of various sizes. The main focus of our work will be on larger clusters, with N = 147, which rotate and vibrate simultaneously. The average number of runs (at different energies) for larger systems to get a reasonable density of states energy dependence is approximately 20, thus MD simulations time for 55 structures will be 30 core-hours*20 runs*55 structures=33000 core-hours. Since the new code runs in parallel, its average run will require 8 cores/node * 2 nodes * 25 hours of run time = 400 core-hours. Therefore the computation of a complete DOS curve for a given system will amount to 400 core-hours *20 runs=8000 core-hours. If we take into account MD simulations times, the overall computational time for 55 structures (of various sizes and compositions) will be 33000 core-hours+ 8000 core-hours*55 structures+1000 hours development=474,000 core-hours. The second aspect of the project will be incorporated in MD runs mentioned above. Out of requested 474,000 core-hours, 7% of the time will be allocated for single-core jobs. The number of people to run these simulations is 3. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 474000 Q1: 118500 Q2: 118500 Q3: 118500 Q4: 118500 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Comp_Nanocatalysis
by accounts＠lcrc.anl.gov 12 Sep '14

12 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Aslihan Sumer Project Name: Comp_Nanocatalysis Division: CSE Project title: Theoretical/Computational Studies of the Fundamentals of One-Component and Alloy Metal Based Nanocatalysis Relevant to Alternative Sources of Energy Associated funding: EFRC/IACT funded by BES/DOE Other Systems: NERSC, ~650000 core-hours Science: The central objective of this project is to perform modeling and computational studies that aim at understanding and characterization of the chemical reactivity and catalytic functionality of pure and alloy metal nanoparticles at the microscopic (i.e., atomic and electronic) level. The main process of interest is liquid phase glycerol reforming on Pt nanocatalysts. As defined in the project “Institute for Atom-Efficient Chemical Transformation”, a DOE Energy Frontier Research Center, glycerol is a suitable source of hydrogen that is required for efficient conversion of biomass into conventional fuels. The reaction is also a good model to explore, in general, the factors governing the rate and mechanism of liquid phase catalytic decomposition reactions of polyol compounds. The ultimate goal of the planned computational studies is to aid the ongoing experimental investigations on synthesis of novel, primarily alloy, nanocatalysts and characterization of their vari ous physico-chemical properties and catalytic characteristics. The aim is not only to explain the experimental findings but also to provide guidance to future experiments. Project description: Studies of the catalyst surface properties, including those related to the reaction mechanisms, are in general conducted in vacuum phase due to difficulty of extracting information on the metal or adsorbate species surrounded by solvent molecules using traditional spectroscopic methods. This hinders the development of a full understanding of the reaction mechanism and the role of the solvent for liquid phase reactions. Theoretical modeling based on density functional theory (DFT) calculations offer an alternative and powerful tool to explore the physical and chemical characteristics of the water/metal interface for liquid phase reactions, such as glycerol reforming. Our computational work in next year will mainly be focused on the involvement of water as a solvent in the catalytic decomposition of glycerol on Pt nanoparticles. Computational results on the energetics and paths of reforming reactions in water will be compared with the previous findings in vacuum phase to elucidate the role or effect of water. Last year, we had started exploring the electronic, chemical and physical properties of the glycerol+Pt nanoparticle adsorption complex in water. We identified hydrogen bonds between hydroxyl terminals of glycerol and water molecules, which are expected to create paths for proton hopping, i.e. dehydrogenation reactions, that do not exist in vacuum phase. We plan to analyze the energetics of these paths with the energetics of dehydrogenation paths previously identified in vacuum and identify the changes in dehydrogenation rate due to the solvent phase. We also had observed water dissociation at lower coordinated sites of the nanoparticles in our previous work. We plan to analyze in deep the effects of this side reaction, e.g. changes in charge state of the nanoparticle, interaction between glycerol and decomposed water fragments, on the glycerol reforming mechanism and rate. We plan to use NWChem for the work, because of its high parallel computing efficiency (which is essential because of the size of the compound+metal nanoparticle+solvent complex) and also explicit inclusion capacity of dispersion effects, which are known to be important for systems where hydrogen bonds and water-metal interactions play a dominant role. For the next year, we also plan to explore the catalyst metal – support interaction, by incorporating the support metal into our computational models explicitly. We are planning to use VASP, Crystal09 softwares to study these relatively large size and complex systems. At the initial stages of the work, it is aimed to identify the lowest energy structure of Pt nanoparticles on Al2O2 support with DFT. We have an extensive knowledge (from our own computations and literature data) on the lowest energy conformations of Pt nanoparticles in vacuum. By identifying the stability of these nanoparticles adsorbed on Al2O3, and evaluating the changes in the order of stability of different structural forms due to support-metal interaction, we would like to develop an understanding on the electronic and chemical nature of this interaction. In following stages of the work, we will correlate the chemical reactivity of these systems with our findings. Computations also support implementation of the Nanovol project, the visualization software developed by ANL, which aims to find ways to visualize and analyze multifield DFT data in ways that shed light on electronic structure and thus prove helpful in better understanding the mechanisms of catalysis, particularly in larger multi-field DFT simulations. This can prove helpful in better understanding the mechanisms of catalysis, particularly in larger multi-field DFT simulations where total energy is an imperfect indicator of reaction phenomena. This is a collaboration between CSE-ANL, MCS-ANL and the University of Leeds. Industry partnership: Project URL: http://www.anl.gov/catalysis-science/index.html Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Large Allocation Efficiency: The scaling efficiency of the NWChem, and VASP codes with an increase in the number of cores is well documented for the types of computations that are being and will be performed within the scope of this project. Examples include: Tests for Pt12Mo-CO system (total of 554 basis functions) on Fusion using 32, 64, 128 and 256 processors show a substantial increase in performance with the increase in the number of processors, especially up to about 64 processors. Cores Average SCF cycle (s) 64 9 128 6 192 5 Tests for citral molecule adsorbed on Pt(111) surface (C10H16O@Pt252) which contains total number of atoms N = 279 have been performed with 32, 64, 80, 96, 128 and 256 processors show a substantial increase in performance with the increase in the number of processors. Cores Average SCF cycle (s) 32 131.77 64 63.21 128 38.02 256 20.09 Storage requirements: 1 TB (default) Thank You, The LCRC Accounts System

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Re: [allocations-admins] out of core hours
by Bair, Raymond A. 12 Sep '14

12 Sep '14

This seems fine, since both fusion and blues are not full. Please change allocations. Ray From: <Som>, Sibendu Som <ssom(a)anl.gov<mailto:[email protected]>> Date: Friday, September 12, 2014 at 10:46 AM To: Ray Bair <rbair(a)anl.gov<mailto:[email protected]>>, "Valdes, John P." <valdes(a)anl.gov<mailto:[email protected]>> Subject: out of core hours Ray: I am running out of core hours again on the following projects and running very low on other projects. Can you please add some more core hours? I am not able to request for more core hours online. spray-modeling -17453 CAT-engine-modeling -1413 LES-sprays -11419 Can you please add 150K hours on each? I have some large cases being run and should be able to use up these core hours. Some of these are being run for VERIFI. Thanks, Sibendu

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

12 Sep '14

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: Emmanouil Doxastakis Applicant's institution: ANL Applicant's division: IME/MSD Project Name: ds_ime Project title: Modeling of Scattering from Block Copolymer Films Associated funding: IME/ANL FWP Solvent-Assisted Assembly Other Systems: Science: Grazing-Incidence Small Angle X-ray Scattering (GISAXS) is emerging as an efficient and accurate structural characterization technique at the nanoscale. GISAXS offers the ability to probe large sample areas, offering three-dimensional information at high detail in a thin film geometry. Furthermore, the potential to probe samples in different environments provides for an attractive technique with unique advantages. This departs significantly from other available methods which are often limited to small areas and/or two-dimensions. In this study we exploit the application of GISAXS to determine the structures formed at each step of LiNe (Liu-Nealey) flow using chemical patterns for directed self-assembly (DSA) of block copolymer (BCP) films. Experiments conducted at the Advanced Photon Source, Argonne National Laboratory provided characteristic scattering patterns at low incident angles that probed film characteristics at both parallel and normal di rections to the surface. Project description: The primary goal of the project is to build models of materials that would provide scattering patterns in agreement to current ongoing experiments at APS. Modeling of GISAXS data requires an accurate and precise description of scattering emanating both from a mean structure dominating the sample as well as variances around this shape. To recreate the scattering patterns we employ a hybrid computational model. Fist images generated at APS are loaded through a Python interface. Subsequently we construct a statistical model of the structure. Scattering is built employing an efficient Fortran subroutine, parallelized with OpenMP. Current efforts (depending on time allocated) will translate the form factor calculations to MPI. It is emphasized that there is minimal scalability issues since the main computational load is during the calculation of averages of scattering from i.e. 1000 structures representing individual fluctuations in the sample. This is performed with a simple reduction operation after which the predicted scattering pattern is available to compare to experiments. We also emphasize that this effort would advance significantly the current state-of-the art modeling of GISAXS data which focuses on extracting only the best average structure. Currently the whole modeling process is coupled to an optimization library (Nlopt) to reach beyond simple modeling and fit experimental spectra. We are also exploring other libraries (genetic algorithms) that will also scale well in high performance systems. Finally we are uniquely equipped with predictions of film structures from molecular simulations (de Pablo group). In a parallel effort we will recreate (rather than fit experimental data) scattering from structures predicted by simulations. This will allow for direct comparison to experimental data. Industry partnership: Project URL: Requested allocation: 480000 Q1: 120000 Q2: 120000 Q3: 120000 Q4: 120000 Justification: Storage requirements: 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 Li_trans_LiOH
by accounts＠lcrc.anl.gov 12 Sep '14

12 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Alper Kinaci Project Name: Li_trans_LiOH Division: NST Project title: The evaluation of Li associated defects and Li-ion transport in LiOH Associated funding: DOE-BES (Center for Electrical Energy Storage, an Energy Frontier Research Center). Center for Electrical Energy Storage, DOE Energy Frontier Research Center, successful renewal proposal for FY15-18. Other Systems: Science: The characteristics of solid electrolyte interphase (SEI) have strong influence on the performance of the Li-ion batteries. The initial formation of SEI through incorporating Li-compounds between the electrolyte and electrodes binds the active Li ions. This process typically results in an irreversible capacity loss. A small decrease in the capacity may be acceptable in exchange for a thin film of SEI on the electrode which proves to be useful in isolating the anode and deterring further reduction of the electrolyte. One critical issue however, is the Li+ migration through the interphase. Sluggish transport of Li ions inside SEI causes the loss of power in the battery. Indeed, the earlier studies showed that the limiting step in ionic conduction of lithium is the diffusion through the SEI [1, 2]. Some of the main interphase compounds are lithium carbonate (Li2CO3), lithium fluoride (LiF), lithium hydroxide (LiOH), lithium oxide (Li2O), lithium oxalate (Li2C2O4), lit hium methoxide (LiOCH3) and lithium ethoxide (LiOC2H5) [3]. In this perspective, the characterization of the Li transport in these compounds is of prime importance for predicting and optimizing the battery performance and compounds such as Li2O [4] and Li2CO3 [5] have already attracted some attention. The proposed project focuses on lithium hydroxide by utilizing density functional theory (DFT). We aim at building the fundamental information on Li diffusion promoted by defect formations. The fairly loose layered structure of the LiOH [6] may present exotic defect structures and transport processes. Baikov suggested one such mechanism where the transfer of Li leads to formation of a pair of metastable water and Li2O [7]. If this is the case, the formation of water may be problematic since it promotes the degradation of the electrolyte. This work is a complementary step in our efforts to characterize Li transport in SEI compounds where we investigated LiF system previously in collaboration with Jeffrey Greeley and Handan Yildirim at Purdue University. In the scope of the current project, possible Li associated defect structures will be evaluated and thermodynamically favored ones will be further considered for their contribution to Li+ diffusion. To do so, energy barriers for diffusion processes through the defects will be studied. [1] E. Peled, J. Electrochem. Soc., 126, 2047 (1979). [2] K. Xu and A. von Cresce, U. Lee, Langmuir, 26, 11538 (2010). [3] J. Jones, M. Anouti, M.-C. Caravanier, P. Willmann, P.-Y. Sizaret and D. Lemordant, Fluid Phase Equilibr. 305, 121 (2011). [4] J. L. Gavartin, C. R. A. Catlow, A. L. Shluger, A. N. Varaksin and Yu N. Kolmogorov, Model. Simul. Mater. Sc., 1, 29 (1992) [5] H. Iddir and L. A. Curtiss, J. Phys. Chem. C, 114, 20903 (2010). [6] S. L. Mair, Acta Crystallogr., A34, 542 (1978). [7] Yu M. Baіkov, Phys. Solid State, 52, 2044 (2010). Project description: DFT calculations will be employed in evaluation of the thermodynamic stability of lattice defects in LiOH. Large supercells of lithium hydroxide will be used in computations in order to reduce spurious defect-defect interactions through periodic images of the cell and represent a more physical defect concentration. System sizes may reach up to 162-atom cells corresponding to 3x3x3 unit cell configuration. Point defects such as Li vacancies, excess interstitials and, Frenkel pairs at different charge states will be considered in these calculations. In this regard, interstitials may prove to be challenging when one considers the layered like structure of LiOH and the existence of the interlayer spacing where many local minima may be present for the atomic structure. A systematic scan of in-plane coordinates of the interstitials on a regular grid will be performed in order to accurately determine the interstitial sites. In addition to ground state energy calculations, energy barriers on different paths for Li ion migration mediated by the most energetically favorable defects will be calculated. Nudged elastic band (NEB) approach, in which transition state energies are calculated through a defined diffusion pathway from DFT, is suitable for this task. To accurately determine the barrier, NEB calculations with 5-7 images per path will be performed. The DFT calculations will be performed using the plane wave DFT code VASP. The code is tested in Blues with a 350 electron system and 65%-80% scaling efficiency is obtained 64 to 128 cores compared to 16 cores. In Fusion where the code has been tested for systems having up to 7000 electrons, the code showed 70%-80% scaling efficiency for 64 to 128 cores compared to 8 cores. Given this performance, the VASP code has the efficiency to simulate large number configurations in reasonable amount of time. Based on the previous experience on Fusion, the time estimates for each item are listed below. An initial estimation for the number of calculations can be given on the basis of the atomic sites that conserve the symmetry and the free internal atomic parameters for these sites. Assuming different charge states for each defect: • Li vacancy (oxidation state: neutral, -1, -2): 3 runs. • H vacancy (oxidation state: neutral, -1, -2): 3 runs. • O vacancy (oxidation state: +3, +2, +1): 3 runs • Li interstitial (oxidation state: neutral, +1, +2): There are 10 available Wyckoff positions for interstitials which amounts to 30 runs. • H interstitial (oxidation state: neutral, +1, +2): Similar to the previous item, 30 runs. • O interstitial (oxidation state: -3, -2, -1): Similar to the previous item, 30 runs. • Frenkel pair of Li interstitial and Li vacancy (oxidation state: neutral, +1, -1): The number of calculations in this item can be reduced by considering the energetics of Li interstitials. 5 of the lowest energy configurations can be selected and simulated 3 different vacancy-interstitial separations. Consequently, 45 runs are planned for this item. • Frenkel pair of H interstitial and H vacancy (oxidation state: neutral, +1, -1): Similar to the previous item, 45 runs. • Frenkel pair of Li interstitial and H vacancy (oxidation state: neutral, +1, -1): Similar to the previous item, 45 runs. • Frenkel pair of H interstitial and Li vacancy (oxidation state: neutral, +1, -1): Similar to the previous item, 45 runs. • Frenkel pair of O interstitial and O vacancy (oxidation state: neutral, +1, -1): Similar to the previous item, 45 runs. In the preceding project, we have completed similar defect calculations for SEI compound LiF and Li-, H- and O-vacancy and Li-interstitial calculations for LiOH. For the remaining items above, a total of 285 simulations each lasting for 1,000 core-hours are planned. Additionally, two of the most probable defects can be discussed for the migration of Li ion via the nudged elastic band calculations. About 40 images along the possible diffusion paths may be adequate in total with the same core time-number combination. This item brings an additional 40,000 core-hours. In total, requested allocation becomes 325,000 core-hours. Industry partnership: Project URL: http://web.anl.gov/energy-storage-science/ Current FY Hours Used: undetermined amount New FY Requested allocation: 325000 Q1: 100000 Q2: 125000 Q3: 50000 Q4: 50000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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

12 Sep '14

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: Scott Collis Applicant's institution: ANL Applicant's division: EVS Project Name: rainfall Project title: Using NEXRAD radar retrievals to test validation and scale dependance of rainfall and subsurface moisture in the NOAA HRRR model Associated funding: DoE-BER-ARM Other Systems: Assorted ANL systems (my own 32 core machine). Systems at OLCF used for formal ARM work (open cluster with no quota system..) Science: ARM is moving to a model as a product paradigm. NOAA both already has a very large operational network (NEXRAD) and fine scale model (3km, High Resolution Rapid Refresh, HRRR). This project will perform rainfall rate retrievals from NOAA radar and do a scale analysis comparison to HRRR rainfall fields. Furthermore we wish to extend this in collaboration with the University of Chicago to investigate the reaction of the subsurface rainfall stimulus and see if the same relations we see in nature hold true for that observed in climate models. Project description: The project will use the Python-ARM Radar Toolkit (Py-ART) to ingest, correct and retrieve rainfall rates from dual polarimetric NOAA NEXRAD radars. Starting in Oklahoma and Chicago and move to investigating other regions. Since time steps (~10 minutes) are independent the methodology is pleasantly parallel. As part of the project we will be installing Py-ART (https://github.com/ARM-DOE/pyart) on Fusion/Blues and will likely need some support. The code is fairly efficient with higher demand components written in C and fortran. It is, however, memory intensive with 2-4GB per job needed. Fortunately this is perfect for the configuration of Blues. The project will begin in an exploratory phase, ensuring that the processing systems tested on smaller machines works well with the SGE. We will also experiment with Python based methods for job control (multi-proccessing module, iPython's cluster tools, Joblib) to see if we can further improve cluster usage. After this point we will scale to a full year of data from one radar (~51,000 radar volumes/files taking ~ 10 minutes of CPU) and then extend as our allocation allows. In addition we will be using our allocation for analyzing the results including comparison to gauge data. The team consists of myself and Jonathan Helmus. We are likely to involve a UChicago collaborator (Liz Moyer) as we have a proposal to the UChicago/ANL strategic partnership call (we will proceed with the above analysis regardless of the outcome). In addition we expect to bring on some summer students to work on this project. NOTE: The PI was on a previous project that failed to use its allocation. This project was to work on ARM programmatic work. It was decided by ARM management that this work should be performed at ORNL thus making it difficult to use our allocation. While the current proposal is in support of ARM Science it is tangential enough not to run into the same issue. Industry partnership: None as yet. We have, several times, tried to build an LDRD based on utility impacts. This is part of an overall demonstration exercise which we hope to build tangible progress to interest electrical utilities etc.. Project URL: Requested allocation: 70000 Q1: 10000 Q2: 10000 Q3: 20000 Q4: 30000 Justification: Storage requirements: We have our own 300+TB disk just installed. 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 Supernova_DES
by accounts＠lcrc.anl.gov 12 Sep '14

12 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Stephen Kuhlmann Project Name: Supernova_DES Division: HEP Project title: Supernova analysis and modeling for Dark Energy Survey Associated funding: DOE/Office of Science/High Energy Physics Other Systems: 32 nodes ANL/HEP division, 50% time Science: The Dark Energy Survey is a 5-year DOE project to study cosmology, dark energy, and dark matter. It has just completed it's first year of data collection, and it discovered many hundreds of new supernova explosions in distant galaxies. The key to supernova cosmology is the measurement of the brightness of the explosion. We are determining this brightness using data packages on the LCRC cluster, as well as simulating the explosions. Project description: The project is to define the supernova cosmology uncertainties for the new Dark Energy Survey, using a combination of data analysis and parametric simulations. This project uses three software packages, all of which are compiled and running successfully at LCRC this past year. We do not anticipate needing further packages. The SNCosmo and SNANA packages were compiled by the project members, and the MEEP package was compiled by LCRC support and is a softenv product. The supernova light-curve fits for the supernova data set from year 1 data take 2KcoreHrs each. The second year data set is already becoming available for analysis and will eventually double this. After analysis, we determine about 10% of the raw data are good supernova candidates. For simulations, we need x10 more statistics than good data candidates to define cosmology uncertainties, using at least 10 different simulation parameters. With these numbers we estimate we need 80K coreHrs per quarter. This project will involve five members of the ANL/HEP DES collaboration. Industry partnership: Project URL: http://www.hep.anl.gov/des/ Current FY Hours Used: undetermined amount New FY Requested allocation: 320000 Q1: 80000 Q2: 80000 Q3: 80000 Q4: 80000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for SHARP-RGG
by accounts＠lcrc.anl.gov 11 Sep '14

11 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Rajeev Jain Project Name: SHARP-RGG Division: MCS Project title: CoreGen and MOAB reading/writing scalability studies Associated funding: NEAMS Other Systems: MCS Science: Multiphysics nuclear reactor core simulations are under active development in several countries. Most of these techniques require large unstructured meshes that can be hard to generate in a standalone desktop computers because of high memory requirements, limited processing power, and other complexities. We have previously reported on a hierarchical lattice-based approach for generating reactor core meshes. In this work we exploit coarse-grained parallelism develop and debug the production of large meshes for reactor assembly and reactor core mesh generation processes. Project description: I/O studies for HDF5 file reading and writing for MOAB will be performed. PetSc/MOAB couple simulations will also be tested on large processor counts. Parallel scalability and debugging for RGG/MeshKit for generating large reactor core meshes will be performed. We'd also be using the machines to compile SIGMA tools on various platforms and testing the scalability of associated tools. The project would have 4-5 members. Industry partnership: Kitware Inc. they are developing a GUI for RGG tools for designing reactor core geometries. Project URL: http://sigma.mcs.anl.gov Current FY Hours Used: undetermined amount New FY Requested allocation: 40000 Q1: 10000 Q2: 10000 Q3: 10000 Q4: 10000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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