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

New LCRC report submitted for iro-catal
by support＠lcrc.anl.gov 01 Sep '16

01 Sep '16

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

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New LCRC report submitted for copolymer_dsa
by support＠lcrc.anl.gov 01 Sep '16

01 Sep '16

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

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New LCRC report submitted for grafted_colloids
by support＠lcrc.anl.gov 01 Sep '16

01 Sep '16

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

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[LCRC Accounts] Yearly Allocation Request for NuclearStructure
by accounts＠lcrc.anl.gov 01 Sep '16

01 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Richard Chasman Project Name: NuclearStructure Division: PHY Project title: Optimization of many-body wavefunctions Associated funding: DOE/Office of Nuclear Physics Other Systems: desktop Science: The purpose of this work is to obtain a good description of low-lying nuclear states, going beyond a mean-field description. It becomes necessary to go beyond the mean-field approximation when the nucleus of interest is transitional in some sense, e.g. transitional between a spherical shape and a deformed shape. The need to go beyond a mean-field description is particularly important for excited states. Project description: We are now studying the low lying states of nuclei in which T=0 and T=1 pairing play an important role in addition to the deformation driving multipole-multipole interactions. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 6000 Q1: 1500 Q2: 1500 Q3: 1500 Q4: 1500 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Irridates
by accounts＠lcrc.anl.gov 01 Sep '16

01 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Peter Littlewood Project Name: Irridates Division: PSE Project title: Metal-insulator phase transitions in irridates Associated funding: DoE Other Systems: Science: Pyrochlore iridates (R2Ir2O7 where R is rare earth element or Y) are a paradigm system for studying the interplay of spin-orbit coupling and electron correlation, potentially leading to important topological effects in the electronic structure. Theoretical model-system calculations have reported interesting phases including chiral spin liquids, Weyl semimetal, and axion insulators. Systematic experimental studies have been also conducted for these compounds and revealed a strong dependence of physical properties on the choice of rare earth/alkali ion R. In our previous LCRC work we performed realistic density functional plus dynamical mean field (DFT+DMFT) calculations we obtained an ab-initio many-body phase diagram in the plane of chemical composition and on-site interaction U that features metallic magnetic phases with all-in/all-out magnetic ordering and electronic structure characterized by tilted Weyl cones, and we studied the R-dependence of the metal-insul ator transitions, concluding that intersite effects normally neglected in DFT+DMFT calculations play an important role in understanding material-dependence in experiments for the Y and Eu compound. Project description: In the next phase of this project we will perform DFT+DMFT studies of the pressure dependence of the physics of the pyrochlore irradiates. Recent experimental studies of the pressure dependence of the electrical resistivity for Eu2IrO7 and Nd2IrO7 (insulating at ambient pressure) reveal a pressure-tuned insulator to metal transition. In the Eu compound the data were interpreted as indicating that a Weyl semimetal phase separated insulating phase from a fully metallic (but non-fermi-liquid) phase. However, the nature of this metallic (or semimetallic) phase is not clear at this stage and the magnetic properties have not been measured. Our work will provide new understanding of the pressure-induced metal-insulator transition in these compounds and provide insights into the topological and non-fermi-liquid character of the metallic and semi metallic phases. The proposed project will be carried out in two stages. First, we perform DFT calculations (including spin orbit coupling, as well as on-site U via the DFT+U method), including full structural relaxation, to determine the pressure dependence of the lattice structure. We will then perform cluster DMFT calculations using the electronic orbitals and transfer integrals determined from the DFT calculations as a function of pressure. To solve the self-consistent equations of cluster DMFT, we will employ our improved exact diagonalization (ED) method, which enables access to larger clusters and a greater number of bath orbitals than previous methods, and makes cluster calculations of this type possible. We propose to use eight correlated and sixteen bath orbitals which, our previous work suggests, enables us to obtain the metal-insulator transition under pressure with reasonable accuracy. The codes were developed and validated in the previous phase of the project. Based on previous cluster DMFT calculations on Blues, a single iteration takes 128 CPU hours (0.5 hour with 256 cores). The number of iterations to obtain a converged solution highly depends on the external parameters (U: Coulomb interaction, mu: chemical potential) and the initial condition, but it is between 10 to 100, in general cases. Therefore, we count about 10k CPU hours for a typical calculation. For each pressure, we will focus on the transition regime and run the calculations with different sets of external parameters, as much as the allocation allows. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 495000 Q1: 125000 Q2: 125000 Q3: 120000 Q4: 125000 Justification: Storage requirements: less that 1 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Nek5000
by accounts＠lcrc.anl.gov 01 Sep '16

01 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Shashi Aithal Project Name: Nek5000 Division: MCS Project title: Scalable CFD Algorithms Associated funding: Applied Math Research Program, Nuclear Energy Advanced Modeling and Simulation Other Systems: ALCF Intrepid (BG/P), 128-core Linux cluster, Cosmea Science: Our mission is to develop and deploy scalable algorithms for simulation-based science applications that rely on numerical solution of partial differential equations. Our primary vehicle for algorithm development is the fluid/thermal simulation code, Nek5000, and its off-shoots, NekCEM (for computational electromagnetics) and NekLBM (for lattice Boltzmann methods). There are approximately 30 research groups worldwide currently using Nek5000. We use Nek5000---and the science applications brought to us through our user community---as vehicles for the development and test of new numerical algorithms that include stabilized high-order methods, scalable linear solvers, advanced timestepping methods, and so forth. We emphasize that these algorithms cannot be developed in isolation from applications, as many of the relevant issues do not arise at small scale or in simple model problems devoid of complex physics and/or geometry. Thus, to address algorithmic issues at the forefront of science-based simulation we require a code that is capable of solving problems _at_scale_ and that is sufficiently flexible to allow adaptation to new physics. Project description: Nek5000 is a petascale fluid/thermal simulation code used for a host of applications including reactor thermal hydraulics, combustion, MHD, oceanography, spatiotemporal chaos, and vascular flow modeling. Nek5000 is a grid-based PDE (partial differential equation) solver in three space dimensions and time. The code has long been at the forefront of high-order methods and scalable algorithms. It was one of the first comprehensive software tools developed for distributed memory parallel platforms. It pioneered the development of high-order discretizations that, because of their ability to accurately capture interactions over a broad range of scales, are now deemed an essential ingredient of petascale simulation science and that are being adapted across virtually all disciplines (e.g., fusion, aeronautics, biofluids and geophysics). We have access to resources on BG/Q through INCITE and discretionary allocations. This request is to address mid-range capabilities. Our goal is to use Blues to test the performance of mid-size problems (with 10,000 to 100000) elements with various compilers and compiler options. We also intend to set up a suite of large problems to ensure that various builds are working correctly. We also intend to run production cases for problems in nuclear engineering such as boiling heat transfer (multiphase flows), thermal stripping and conjugate heat-transfer. This year we plan to continue to test various large-element cases which have been run with LES models using 3 different uRANS models that have been implemented in Nek5000. These runs typically need about 100-150K core-hours per case. We aim to study 4-6 such cases with the allocation this year. Additionally, we plan on comparing some LES/RANS simulations for classic fluid mechanics problems. Industry partnership: None Project URL: http://www.mcs.anl.gov/~fischer/sem1b Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 50000 Q2: 150000 Q3: 50000 Q4: 150000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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New LCRC report submitted for madman
by support＠lcrc.anl.gov 31 Aug '16

31 Aug '16

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

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New LCRC report submitted for CoC_tersoff
by support＠lcrc.anl.gov 31 Aug '16

31 Aug '16

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

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New LCRC report submitted for CoC_tersoff
by support＠lcrc.anl.gov 31 Aug '16

31 Aug '16

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

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New LCRC report submitted for udmh_pyrolysis
by support＠lcrc.anl.gov 31 Aug '16

31 Aug '16

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

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