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

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 08 Feb '16

08 Feb '16

Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: MBM_CEES2 Title: Modeling Battery Materials CEES2 Description: In the second phase of this project we will perform theoretical work based on density functional theory using “VASP”, to investigate the effect of dopants on the electronic structure of low index surfaces of LiMn2O4, such as (100), (110) and the reconstructed (111). The goal from this work is to establish a correlation between the electronic structure of the doped surfaces and their stability with respect to Mn dissolution. Several dopants, concentrations and distributions will be considered. A second part of this work will also focus on the interaction of these surfaces with specific probe molecules that will be used to establish trends with respect to surface stability and Mn dissolution. Total energy calculations will be performed for different LiMn2O4 surfaces and compositions, in which Mn will be substituted with other candidate transition metals such as Ni, Co, Al, and Ti. This will require total energy calculations of surfaces (slab geometry) as well as corresponding surface compositions (surface segregation). A second focus will be on investigation of the effect of the dopants on the surface electronic and reactivity properties of LMO and doped LMO (LMM’O). Two different probe molecules (NH3, HCL) will be used on two low-index LMO and LMM’O surfaces. Several configurations of these molecules will be needed to establish the lowest energy conformations. Current: undetermined amount Justification: Ab-initio MD as well as DFT calculations were optimized on Fusion/Blues. Requested: 150000 A specific reason has been given: The allowed allocation was not enough to accomplish the described project above. We would like to ask for an extra 150000 before the next cycle, to be able to continue the work. Thank you, This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 08 Feb '16

08 Feb '16

Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: LiBattModeling Title: Lithium-Ion Battery Electrode Modeling Description: The Battery Materials Team of Michael Thackeray (CSE Division of ANL) is synthesizing composite lithium-ion-battery cathode materials that include both layered and spinel components, to identify compositions that yield high energy density and low voltage fade on cycling. First principles simulations at the GGA+U level of density functional theory will be performed to provide additional focus to this effort, and better understand the properties of such composite materials. Computational unit cells with up to a few hundred atoms will be constructed with alternating stripes of either layered or spinel character. This approach is a generalization of our recent simulations for layered-layered composites. Both layered-spinel (LiMO2-LiM2O4, with M=Ni,Co,Mn) and layered-layered-spinel (Li2MnO3-LiMO2-LiM2O4) materials will be addressed. Particular attention will be given to the Co-based spinels (Li2Co2O4 and LiCo2O4), because of their high energy densities and stabilit y. The focus will be to elucidate structural stability during the first cycle. The simulations will help determine the extent to which lithium can be extracted from the structure during the first charge without causing the close-packed oxygen sublattice to become unstable, or migration of transition metal ions between layers. Current: undetermined amount Justification: I have previously run First Principles Molecular Dynamics with VASP for cells of similar size to those proposed for FY16. The simulations are efficient enough to yield useful results with the allocation requested. Requested: 232000 A specific reason has been given: I have negative allocation in all of my accounts. The systems under investigation require more computational time as expected (initial requested amount). The project requires the simulation of complicated oxide materials, with several magnetic states. Several configurations are explored and computationally demanding hybrid functionals, such as HSE are needed. Thank you, This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 05 Feb '16

05 Feb '16

This seems fine. Suggest we approve adding 50K to Q2. Ray ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751 On 2/5/16, 10:30 AM, "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 change in allocation has been requested: > > Requester: wiringa (Robert Wiringa) > Project: qmc_for_nuclei > Title: Quantum Monte Carlo Calculations of Light Nuclei > Description: A) Electromagnetic form factors > >We are studying a variety of electromagnetic properties and transitions >in light p-shell nuclei, including both one- and two-body charge and >current operators that include the effect of meson-exchange currents. We >are now starting a program to evaluate electromagnetic form factors in >nuclei with 6 to 12 nucleons. These will allow us to extract nuclear >magnetic radii and Zemach moments, which provide corrections to >measurements of nuclear charge distributions in muonic-atom experiments. >This work is supporting experiments at Argonne's ATLAS facility, at >Jefferson Lab, and at TRIUMF. We expect to use 100,000 core hours for >this work in FY16. > >B) Weak decays of light nuclei > >In a related development, we are studying the weak decays of light >nuclei, including beta-decay in 3H, 6He, 7Li, 8Li, 8B, 9Li and 9C and >electron capture in 7Be. The lighter nuclei have been studied previously >and the bulk of the experimental value is given by one-body Fermi and >Gamow-Teller terms. However, these provide only half the experimental >matrix element in A=8,9 nuclei, so we are working to incorporate two-body >meson-exchange current contributions and to look at additional terms like >weak magnetism. This work is relevant to ongoing experiments at ATLAS >and at U. of Washington. We would like 80,000 core hours for this >project in FY16. > >C) A=11,12 nuclei > >Extensive effort has gone into GFMC calculations of 0+ states in 12C >using Intrepid and Mira, but only a few exploratory calculations of other >A>10 nuclei have been made. We have made some progress on trial >functions for 11B, but other cases like 11Be and 12Be remain to be >studied, particularly wave functions that are "clusterized." The VMC >codes for these trial functions are running efficiently using a mix of >OpenMP inside nodes and MPI between nodes. We would like 60,000 cpu >hours for this work in FY16. > >D) Cluster VMC for medium-mass nuclei > >In the past year we have revived an old program for cluster VMC >calculations of medium-mass nuclei. A major focus has been on >incorporating an optimization scheme for finding the best variational >wave function parameters for a given nucleus and testing it in 4He where >we can compare with our regular VMC code. We have also used the CVMC to >evaluate momentum distributions in 16O and 40Ca. Our long term goal is >to compute nuclear matrix elements for double-beta decay in 48Ca and for >neutrino scattering on 40Ar, which is the preferred target for >next-generation neutrino oscillation experiments. We would like 60,000 >cpu hours to continue this work in FY16. > >E) Nuclear Structure with chiral effective field theory > >Our VMC and GFMC nuclear structure studies have been made almost >exclusively with a Hamiltonian consisting of our local coordinate-space >Argonne v18 two-nucleon potential and Urbana/Illinois three-nucleon >potentials. Over the last decade, an alternative method of constructing >nuclear Hamiltonians has been developed by others based on chiral >effective field theory, but such potentials have generally been non-local >momentum-space models not suitable for use with our methods. However, >coordinate-space versions of these potentials are now becoming available, >and a postdoc with expertise in this area is now joining. We want to >test this alternate type of Hamiltonian's predictions for a full range of >binding energy, electroweak transition, and other properties in the >A=6-12 nuclei and will need 100,000 cpu hours in FY16 for this purpose. > Current: undetermined amount >Justification: > > Requested: 50000 > >A specific reason has been given: >We had much heavier than anticipated usage during this quarter, and have >run our 69,750 hours down to 6,500 already. We still have lots of >calculations to do. > >This needs to be approved and the final allocation amount decided upon. > >Thank You, >The LCRC Accounts System >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 05 Feb '16

05 Feb '16

Hello, A change in allocation has been requested: Requester: wiringa (Robert Wiringa) Project: qmc_for_nuclei Title: Quantum Monte Carlo Calculations of Light Nuclei Description: A) Electromagnetic form factors We are studying a variety of electromagnetic properties and transitions in light p-shell nuclei, including both one- and two-body charge and current operators that include the effect of meson-exchange currents. We are now starting a program to evaluate electromagnetic form factors in nuclei with 6 to 12 nucleons. These will allow us to extract nuclear magnetic radii and Zemach moments, which provide corrections to measurements of nuclear charge distributions in muonic-atom experiments. This work is supporting experiments at Argonne's ATLAS facility, at Jefferson Lab, and at TRIUMF. We expect to use 100,000 core hours for this work in FY16. B) Weak decays of light nuclei In a related development, we are studying the weak decays of light nuclei, including beta-decay in 3H, 6He, 7Li, 8Li, 8B, 9Li and 9C and electron capture in 7Be. The lighter nuclei have been studied previously and the bulk of the experimental value is given by one-body Fermi and Gamow-Teller terms. However, these provide only half the experimental matrix element in A=8,9 nuclei, so we are working to incorporate two-body meson-exchange current contributions and to look at additional terms like weak magnetism. This work is relevant to ongoing experiments at ATLAS and at U. of Washington. We would like 80,000 core hours for this project in FY16. C) A=11,12 nuclei Extensive effort has gone into GFMC calculations of 0+ states in 12C using Intrepid and Mira, but only a few exploratory calculations of other A>10 nuclei have been made. We have made some progress on trial functions for 11B, but other cases like 11Be and 12Be remain to be studied, particularly wave functions that are "clusterized." The VMC codes for these trial functions are running efficiently using a mix of OpenMP inside nodes and MPI between nodes. We would like 60,000 cpu hours for this work in FY16. D) Cluster VMC for medium-mass nuclei In the past year we have revived an old program for cluster VMC calculations of medium-mass nuclei. A major focus has been on incorporating an optimization scheme for finding the best variational wave function parameters for a given nucleus and testing it in 4He where we can compare with our regular VMC code. We have also used the CVMC to evaluate momentum distributions in 16O and 40Ca. Our long term goal is to compute nuclear matrix elements for double-beta decay in 48Ca and for neutrino scattering on 40Ar, which is the preferred target for next-generation neutrino oscillation experiments. We would like 60,000 cpu hours to continue this work in FY16. E) Nuclear Structure with chiral effective field theory Our VMC and GFMC nuclear structure studies have been made almost exclusively with a Hamiltonian consisting of our local coordinate-space Argonne v18 two-nucleon potential and Urbana/Illinois three-nucleon potentials. Over the last decade, an alternative method of constructing nuclear Hamiltonians has been developed by others based on chiral effective field theory, but such potentials have generally been non-local momentum-space models not suitable for use with our methods. However, coordinate-space versions of these potentials are now becoming available, and a postdoc with expertise in this area is now joining. We want to test this alternate type of Hamiltonian's predictions for a full range of binding energy, electroweak transition, and other properties in the A=6-12 nuclei and will need 100,000 cpu hours in FY16 for this purpose. Current: undetermined amount Justification: Requested: 50000 A specific reason has been given: We had much heavier than anticipated usage during this quarter, and have run our 69,750 hours down to 6,500 already. We still have lots of calculations to do. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Request: OP_GCIsimulations
by John Blaas 03 Feb '16

03 Feb '16

Project created and allocation of 100k for the rest of Q2 granted. JB On Fri, Jan 29, 2016 at 3:53 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > I presume that Sibendu knows that we do not support 4 processor jobs. > > Besides that, this new project looks OK for 100K approval. > > Ray > > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > and the University of Chicago > > > > > > > > > > On 1/29/16, 12:50 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: Sibendu Som >>Applicant's institution: ANL >> Applicant's division: Energy Systems >> Project Name: OP_GCIsimulations >> Project title: Optimizing Gasoline Compression Ignition in Opposed Piston Engine Configuration with CFD >> Associated funding: DOE ARPAE-E >> Other Systems: Achates Power Inc. (API), Delphi >> Science: Under this ARPA-E project we have proposed to develop and demonstrate a multi-cylinder opposed piston (OP) engine operating on gasoline fuel with compression ignition. Combustion development shall be performed on a single cylinder version of Opposed Piston Gasoline Compression Ignition (OPGCI) engine heavily guided by Computational Fluid Dynamics (CFD) simulations. Engineering requirements with opposed piston motion together with scientific challenges involved in efficiently combusting gasoline fuel in this engine architecture will be tackled using high-fidelity combustion simulations and massive optimization studies. Based on our simulations, the new engine is expected to demonstrate a 30% improvement in brake thermal efficiency (BTE) over conventional light-duty diesel engines. This level of improvement with cost-effectiveness over modern diesel engines will be disruptive to the transportation industry and in-line with ARPA-E goals. >> Project description: Computational method: Finite volume >> >>Programming model: CONVERGE code from Convergent Science Inc. >> >>Scalability issues, Performance achieved either on LCRC or other systems: All the simulations will involve less than 1 million cells and we expect that they will not be run on more than 32 processors. We do not expect any scalability issues for this problem size >> >>Experiments planned: Single cylinder opposed piston engine experiments under gasoline compression ignition mode will be performed at Argonne. Multi-cylinder engine experiments will be performed at API and spray experiments will be performed at Delphi for the injection system design. >> >>Software requirement: Converge software (already installed on the cluster), Matlab and Ensight (Already installed on project members laptops) >>Technical details: ANLâ€™s task descriptions and outcomes are provided below. >>1) Injection system and spray optimization: Gasoline direct injection will be simulated to obtain boundary conditions for spray simulations. The fuel sprays will first be correlated against experimental data for liquid and vapor penetration, and cone angle. This validated fuel spray set-up will be used further for optimizing the orifice diameter, injection angle, number of injections, injector orientation etc. Since the spray formation governs the ignition and emission characteristics, it will be critical to obtain a robust set-up. >>2) Piston bowl optimization: Open cycle simulations will be performed first to understand the gas exchange process through the intake and exhaust ports. Since these ports are rather non-traditional (as opposed to traditional cylinder head), it is expected that a good match with experimental data will be time consuming. Once we develop confidence on these open cycle calculations, the data will be mapped to perform closed cycle simulations for combustion chamber/bowl optimization. The piston bowl plays a critical role in initializing the tumble and swirl for this engine and a good design will enable us to obtain the efficiency improvements mentioned above. Based on CFD, the piston bowl design will be optimized and API will then manufacture the engine. >>3) Determination of injection and combustion strategy: The injection and combustion strategy will be co-optimized to obtain the maximum efficiency benefits. This phase will be supported by experimental data from Argonne, API, and Delphi. >>It should be noted that all the results of CFD simulations are expected to be published. However, API may decide not to publish the piston bowl designs. >> >>Size of calculations run on and/or planned for LCRC: Typical job size will be 4-16 processors and higher fidelity jobs will be run on 32 processors. >> >>Efficiency of the code: we have demonstrated that the code scales well up to 4096 processors, however, this level of scalability is not required on this project >> >>Expected number of project members: 5-6 >> Industry partnership: Achates Power Inc., Delphi >> Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html >> Requested allocation: 425000 >> Q1: 0 >> Q2: 100000 >> Q3: 200000 >> Q4: 125000 >> Justification: None >> 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 > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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