August 2013 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Request: Bubble_U-X
by accounts＠lcrc.anl.gov 29 Aug '13

29 Aug '13

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: Zhigang Mei Applicant's institution: ANL Applicant's division: NE Project Name: Bubble_U-X Project title: Multiscale modeling of fission gas diffusion and bubble formation in metallic fuel U-X (X=Zr, Mo) Associated funding: LDRD Other Systems: Carbon at CNM: 370000 core-hours Fusion at LCRC: 270000 core-hours Clusters at NE division: no time limit Science: As a key component for nuclear reactor, the development of advance nuclear is a continuous effort. Compared with oxide (UO2) fuels, metallic fuels have the advantage of much higher heat conductivity, and have the potential for the highest fissile atom density. Argonne has a long history in developing and testing new metallic fuels such as U-Zr based fuel alloys for fast reactors and U-Mo fuels for research reactors. The swelling of metallic fuel is known to be severe compared with oxide fuels, and understanding and minimizing the swelling presents multiple challenges. The formation of gas bubbles from fission product (Xe, Kr) and decay product (He) is the main cause of the swelling. The formation of gas bubbles not only impacts the microstructure of the fuel, but also leads to degradation of its thermal and mechanical properties. To fully understand and accurately predict the microstructure evolution under irradiation, it is very important to study t he diffusivity of fission gas in the fuel and elucidate the underlying formation mechanism of the fission gas bubbles. Computational modeling of gas bubble nucleation and growth is useful for understanding and ultimately developing strategies to reduce the swelling of the fuel. Due to the extremely low solubility of fission product (Xe, Kr) in the metallic fuel, the stable nucleus of the bubble is very small. The formation energy and binding energy of small size clusters can be investigated by first-principles methods. Then, based on the calculated binding energy of small size clusters, rate theory (cluster dynamics) or kinetic Monte Carlo (kMC) method can be employed to reveal the behavior of bubble nucleation and growth. A multiscale method, including Density Functional Theory (DFT), Molecular Dynamics (MD), and kinetic Monte Carlo will be used to analyze the experimental data, develop material property models, and predict the material behavior in extreme conditions. These studies will provide unique opportunities for model validation and simulation benchmarking as well as correlating modifications in materials induced by neutron and ion irradiation. Project description: In this project, different scale simulation method will be used, including DFT, MD, and kMC computational methods to study the diffusion behaviors of fission gas (Xe, Kr) and the formation of gas bubbles in in metallic fuel U-X (X=Mo, Zr). Computationally efficient codes will be used in this study, such as VASP for DFT calculations, LAMMPS for MD simulations and SPPARKS for kMC simulations. U alloys exhibit several allotropes. At low temperature, the dominant phase in the outer zone of U metallic fuel is α phase with body-center-cubic (bcc) structure. Therefore, we will focus on α phase of U-X alloys. For DFT calculations, VASP can scale well up to a few hundred of atoms. Such size of supercell will be enough to investigate the formation energy and migration barrier of vacancies, interstitials and fission gas in the fuel. A typical supercell 7x3x3 with 252 atoms will be used for the calculation of defect formation energy and migration barrier. Nudg ed elastic band (NEB) method implemented in VASP will be adopted to predict the migration barriers of all the defects. Meanwhile, the binding energy of small Xe-vacancy clusters is important to understand the nucleation and growth behavior of fission gas bubbles. Even larger supercells are required for such calculations. The predicted energetic information along with the structural data will be used to develop interatomic potentials for MD simulations of the fuels. Due to the limitation of supercell size in the first-principles calculation, the stable nucleus for vacancy clusters, or voids, cannot be included at present. However, MD method can be used to directly simulate the nucleation and growth of voids and gas bubble with the newly developed interatomic potential based Embedded Atom Model (EAM). Typical cell size for this kind of MD simulations requires a few millions of atoms or even more. The classical MD code LAMMPS is able to run in parallel on thousands of CPU-cores , which can dramatically reduce the running time needed. The nucleation and growth of gas bubbles in fuels involves diffusion of defects and fission gas over a long period of time, typically in the nanosecond-microsecond regime. Standard MD method is not efficient enough to run such kind of simulations. The kMC method will be used to bridge the time gap. With the DFT calculated defect formation energy, migration barrier and binding energy of Xe-vacancy clusters, new computational models will be developed for the kMC simulations in order to study the nucleation and growth behaviors of fission gas bubbles in metallic fuels. The Modified kMC code SPPARKS, which can run efficiently on parallel clusters, will be used for these simulations. The total amount computational resource needed to finish all the calculations for this project is approximately 450,000 core-hours. The team includes Abdellatif M. Yacout, Marius Stan, Zhi-Gang Mei, Yun Di, and Walid M. Mohamed. Project URL: Requested allocation: 440000 Q1: 110000 Q2: 110000 Q3: 110000 Q4: 110000 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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New LCRC report submitted for uncertainty-climate
by support＠lcrc.anl.gov 28 Aug '13

28 Aug '13

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2013/?project=uncertainty-c…

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New LCRC report submitted for UQCLM
by support＠lcrc.anl.gov 28 Aug '13

28 Aug '13

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2013/?project=UQCLM

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[LCRC Accounts] Yearly Allocation Request from ScalaGAUSS
by accounts＠lcrc.anl.gov 28 Aug '13

28 Aug '13

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Jie Chen Project Name: ScalaGAUSS Division: MCS Project title: Scalable Gaussian Process Data Analysis Associated funding: Spatio-Temporal Data Analysis at Scale Using Models Based on Gaussian Processes Scalable Gaussian Process Analysis of Spatio-Temporal Data (PI: Mihai Anitescu) Other Systems: MCS workstations Science: This project uses a maximum likelihood approach to perform Gaussian process analysis on both synthetic and real data. The observations considered for analysis are simulation and data from nuclear engineering and climate science. The resulting analysis is used to describe the spatial correlation of the sampled data, to predict and to understand uncertainty in very high fidelity phenomena. Project description: ScalaGAUSS is a statistical software for analyzing Gaussian process data arising from various applications (climate, material science, nuclear). The goal of ScalaGAUSS is to perform scalable computations and handle large data sets in the order of 10^9 and beyond. The development of ScalaGAUSS is based on both the innovation of numerical algorithms and the implementation of parallel programs. Two types of data are treated with fundamentally different methodologies: regularly gridded data and scattering data. We have demonstrated in our FY2013 report the ability to handle regularly gridded data in the scale of 10^9, as well as some preliminary results for the scattering data with good strong and weak scaling trends. Hence, in order to continue our efforts, we are requesting allocations for the following planned work in FY2014: 1. Complete experiments with regularly gridded data and prepare publications on the use of the software for climate modeling. 2. For scattering data, our current FMM algorithm is limited to Matern kernels. We will explore new algorithms and implementations that expand the scope of applicable covariance kernels. 3. We have recently obtained a three-year funding for continuing the ScalaGAUSS project with three proposed applications: atmospheric data, fluid data, and material science data. We will be launching the use of the software on at least one of the data application in FY2014. The above work requires similar computational resources as in the past year. We have not anticipated significant changes in the code development with respect to the new hardware of Blues. Project URL: http://press3.mcs.anl.gov/scala-gauss/ Current FY Hours Used: undetermined amount New FY Requested allocation: 480000 Q1: 120000 Q2: 120000 Q3: 120000 Q4: 120000 Justification: Thank You, The LCRC Accounts System

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New LCRC report submitted for ScalaGAUSS
by support＠lcrc.anl.gov 28 Aug '13

28 Aug '13

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2013/?project=ScalaGAUSS

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[LCRC Accounts] Project Request: STOandPlus
by accounts＠lcrc.anl.gov 28 Aug '13

28 Aug '13

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: Alejandro Lopez Bezanilla Applicant's institution: ANL Applicant's division: MSD Project Name: STOandPlus Project title: Ab initio calculations for transition metal oxides Associated funding: DOE Other Systems: MIRA, 5M hours Science: Within the framework of my postdoctoral contract under the supervision of P. Littlewood, we want to simulate the optical properties and persistent magnetization features of oxygen-deficient SrTiO3. The goal is to compute the electronic structure of STO with O vacancies, and observe the interplay between defects, magnetism, and light in oxide materials. Project description: We will require VASP code (licence already obtained), and abinit code. We do not expect special requirements to run these codes in parallel. Project URL: Requested allocation: 400000 Q1: 150000 Q2: 150000 Q3: 30000 Q4: 70000 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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New LCRC report submitted for Redoxshuttles
by support＠lcrc.anl.gov 28 Aug '13

28 Aug '13

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2013/?project=Redoxshuttles

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[LCRC Accounts] Yearly Allocation Request from anl-dcc
by accounts＠lcrc.anl.gov 28 Aug '13

28 Aug '13

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Tsung-Shung Lee Project Name: anl-dcc Division: PHY Project title: Dynamical coupled-channel analysis of hadrons at Argonne Associated funding: DOE Other Systems: NERSC Science: This project will develop theoretical approaches for studying the spectrum and structure of excited nucleons states, and hybird and exotic mesons within the fundamental theory of strong interaction; Quantum Chromodynamics (QCD). The results will provide information for advancing our understanding of strong interactions and structure of visible matter in universe. This is part of ANL's effort to achieve a DOE milestone HP7 before the next NSAC evaluation during 2014-2015 Project description: In 2013, we have completed a 8-channel analysis with a publication accepted by Physical Review C, August 27, 2013. In 2014, we will extend this to include omega-N channel which is crucial in finalizing our determination of the nucleon spectrum at energies in the region of 1.8 - 2.5 GeV. This will allow us to analyze the new data from Jefferson Laboratory. The computations involve solving a large set of coupled-channel integral equations and searching for parameters to fit the world data of meson production of pion-nucleon and photon-nucleon reactions. The calculations account for eight meson-baryon channels and cover energies up to invariant mass W= 3 GeV. Large complex-matrix (1000 by 1000) need to be inverted many times in chi**2-fit to very extensive data (about 110,000 data points) . Standard fortran codes have been developed to perform parallel computations with the facilities at LCRC. The project will have 4 members. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 250000 Q1: 50000 Q2: 50000 Q3: 75000 Q4: 75000 Justification: Thank You, The LCRC Accounts System

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New LCRC report submitted for Lattice-QCD
by support＠lcrc.anl.gov 27 Aug '13

27 Aug '13

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2013/?project=Lattice-QCD

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[LCRC Accounts] Project Request: Meso
by accounts＠lcrc.anl.gov 27 Aug '13

27 Aug '13

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: Olle Heinonen Applicant's institution: ANL Applicant's division: PSE Project Name: Meso Project title: Mesoscale computational materials science Associated funding: LDRD Other Systems: serafina cluster (MSD), BG/Q, BG/P Science: The objective is to model magnetization configurations and dynamics is nanoscale magnetic systems, and also to study coupled elastic-ferroic mesoscale systems, including the effect of oxygen defects on strain fields, ferroelectric order parameters, and transport Project description: This project has three components.1 1. Magnetization configurations and dynamics in nanoscale magnetic systems uses two codes, one is an F90 OpenMP threaded code (no MPI parallellization) using MKL libraries. This code runs very well and scales well up to 48 cores (max I have tried). It runs efficiently on 8 cores and "perfect scaling" will be obtained by running on multiple nodes simultaneously. I am also in the process of acquiring and FEM-MPI codes through collaborators. This code is a C code using MPI parallelization and standard libraries, and has been shown to scale well on up to ~100 cores. Again, multiple runs will typically be done in parallel. 2. Coupled elastic-ferroic systems is mostly development work using the MOOSE framework. MOOSE is built on Libmesh and PETSc that have proven scalability on up to ~10^5 cores. During the year we will also do some production work and scaling studies on the contributions we are making to MOOSE. 3. We will also use development versions of SIESTA-SMEAGOL and MOOSE for coupled QM and elastic systems. The particular version of SIESTA-SMEAGOL has been modified for better scaling. Most of the work here will be development work - we have allocations on BG/P and BG/Q and also an ALCC proposal pending for a major allocation request. The project will have up to 7 members (~3 staff, 2 post-docs and 2 grad students) Project URL: Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 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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