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

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 20 Dec '16

20 Dec '16

Hello, A change in allocation has been requested: Requester: zmei (Zhigang Mei) Project: DFT_ALD_SiC Title: Computational Design of Novel Precursors for Atomic Layer Deposition of SiC Description: Our strategy to discover and develop new low-temperature, conformal process for SiC growth will be composed of the following steps: 1. Screening of Potential New Precursors Using Computational Methods To utilize computational methods to screen for potential new precursors, we will examine the available commercial crystal structure databases (e.g. Cambridge Structural Database) for Si- and C-containing materials and perform DFT calculations to determine the enthalpy of formation of SiC with these precursors. A thermodynamic database of chemical reactions between existing and hypothetical Si-containing and C-containing precursors (both organic and inorganic compounds) will be developed and pairs of precursors with the potentially lowest reaction temperatures will be selected for further study. The second step of the screening process is to carry out a fast evaluation of the precursor-surface interaction. We will use a simple slab model to study the precursor-surface interaction. The reaction energetics of the silicon and carbon precursors will be calculated by DFT and the activation energies of reactions will be predicted using Nudged Elastic Band method. At this level of detail, we will focus solely on the interaction of a single precursor molecule with growing surfaces. Under these conditions, we have demonstrated that the precursor surface interaction can be casted as a Markov chain process with the transition probabilities between states determined by the DFT calculations. This allows us to extract the exact probabilistic outcome of the precursor-surface interaction process by carrying out a single matrix inversion. We will incorporate the predicted thermodynamic properties of potential precursors into thermodynamic and kinetic models to evaluate their feasibil ity for the synthesis of SiC. These models, which were originally developed to study the epitaxial growth of SiC by CVD are based on the open source software Cantera, and can be interfaced with existing thermodynamic databases. This investigation can reveal the mechanism of film growth by ALD, identify the critical reactions during the ALD process, and estimate the temperature of deposition. 2. Detailed Simulation of the Precursor-Surface Interaction. It is well known that the complete ALD growth mechanism is extremely complicated, as it consists of surface reactions, structural relaxation and self-limiting surface chemistry. In this integrated approach (DFT+KMC), the ability to retain the accuracy of the atomistic model into the higher-scale model can lead to remarkable breakthroughs in our understanding of ALD process. To describe the ALD reactions of SiC from a combination of silicon-containing and carbon-containing precursors, a 3D on-lattice KMC model will be developed, similar to the model developed for HfO2 [Chem. Mater. 25, 878 (2013)]. All atomistic reaction pathways in DFT will be implemented as reaction events on the lattice. This contains all steps, from the early stage of adsorption of each ALD precursor, kinetics of the surface protons, interaction between the remaining precursors, influence of remaining fragments on adsorption sites, densification of each ALD precursor, migration of each precursor, and coope ration between the remaining precursors. The essential chemistry of the ALD reactions depends on the local environment at the surface. The coordination number and a neighbor list will be used to incorporate these dependencies. The validity and necessity of the proposed reaction pathways will be statistically established at the mesoscale. The formation of one monolayer of precursor fragments will be shown at the end of the pulse. The migration of the low coordinated remaining precursor fragments will be also proposed. This process introduces a slow re-ordering motion at the mesoscale, leading to the smooth and conformal thin film that is characteristic of ALD. The ALD application will be developed as a new feature in the stochastic parallel particle kinetic simulator (SPPARKS) code. In the first year, we will focus on screening of potential new precursors using high-throughput DFT computations. Our initial tests show that the computational time for a typical precursor pair such as SiI4 and CI4, takes about 800 cpu-hours. Due to the huge number of precursors for Si and C, we expect that about 500 pair of precursors will be studied. The total computational time is estimated to be about 400,000 cpu-hours. Current: undetermined amount Justification: Requested: 300000 A specific reason has been given: My allocation for the FY2017 is running out already. 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 14 Dec '16

14 Dec '16

Hello, A change in allocation has been requested: Requester: liali (Liang Li) Project: Cat_LIO Title: First-Principles Investigations of the Delithiation Mechanisms and Surface Stabilities of Li-rich, Ir Oxide-Based Cathode Materials Description: The structure and energetics calculations of Li2IrO3 and Li8IrO6 will be performed using the plane wave DFT code VASP, with supplied projector augmented wave (PAW) atomic potentials and Perdew-Becke-Ernzerhof (PBE) exchange-correlation functionals. On-site coulomb interactionis accounted for by Hubbard U correction. Dispersion interaction may play an important role in layered Li2IrO3, so several types of optimized functionals that incorporate nonlocal dispersion corrections will be tested and compared with experimental X-ray diffraction (XRD) data to ensure that our calculations yield reasonable geometric properties. XANES spectra simulation will be carried out using OCEAN code5 that utilizes a GW and Bethe-Salpeter equation (BSE) formalism. The following calculations are specifically proposed in this study, and detailed accounting of the computational time requested for each calculation is also presented: Structural variation and electronic properties of Li2IrO3 and Li8IrO6 during Li extraction will first be examined exhaustively, and the DFT energies obtained in this process will be used to determine the most stable configuration at various Li concentration. Bader charge analysis of transition metals and oxygen atoms will also be performed to understand the charge compensation mechanism. The Li atoms will be removed from the material in a sequential manner, i.e. the most energetically favorable structure at a particular Li concentration is used as the starting configuration in the following Li removal step. Li2IrO3 supercell contains 16 Li and 24 O atoms, whereas Li8IrO6 supercell contains 24 Li and 18 O atoms, so to sample the energies along the complete delithiation paths, taking into account of the structural symmetry, 136 and 200 calculations are needed for Li2IrO3 and Li8IrO6, respectively. In addition, to evaluate the possibility of oxygen loss at various Li concentrati ons, the oxygen vacancy formation energy will also be calculated at each of the Li concentrations, which results in 24×16+18×24=816 calculations. Each of the abovementioned structural relaxations requires approximately 8 hours on 32 cores, therefore, all together we expect to need (136+200+816)×32×8~295,000 core hours. The thermodynamic stabilities of low-index surfaces with all possible terminations will be examined, and the oxygen vacancy formation energies of each surface will also be calculate in order to understand the surface stability toward oxygen release. Due to the anisotropy of Li2IrO3 and Li8IrO6 structures, 7 types of surfaces need to be considered: 3 in {100} family of lattice planes, 3 in {110} and 1 in {111}. The complexity of atom arrangements lead to at least 2 possible terminations for each surface types. 10 atomic layers will be used to construct the surface slabs, and the structural relaxation needs roughly 12 hours on 96 cores. Thus, to obtain the energies of relaxed surface structures, 2×7×2×12×96~32,000 core hours are needed. After the favorable terminations of all 7 types of surfaces are identified, the oxygen vacancy formation energies at various local Li concentrations will be calculated. 5 different Li concentrations will be tested, which requires 2×7×5×12 ×96~80,000. Therefore, total core hours of ~112,000 will be a reasonable estimation. The XANES spectra of Li2IrO3 and Li8IrO6 with different Li and O vacancy concentrations will be simulated. Accurate treatment of the BSE formalism is computationally demanding and typically requires 15 hours on 96 cores for the systems under study. Considering there are 16 and 24 structures with various Li contents for Li2IrO3 and Li8IrO6, respectively, and 10 representative structures with O vacancies will also be calculated for Li2IrO3 and Li8IrO6, we therefore request (16+24+10+10)*15*96~86,000. The total time requested for this project is approximately 295,000+112,000+86,000~493,000 core hours. Current: undetermined amount Justification: Requested: 150000 A specific reason has been given: For the project entitled “First-Principles Investigations of the Delithiation Mechanisms and Surface Stabilities of Li-rich, Ir Oxide-Based Cathode Materials”, I was allocated with 209k core-hours in the first half of the fiscal year. My primary focus in the first few months was to identify all the thermodynamically stable phases of Li2-xIrO3 (0≤x<2) compounds based on density functional theory (DFT) calculations, as well as to simulate the X-ray Absorption Near Edge Spectra (XANES) using all the predicted lowest-energy structures. Two formalisms are adopted for determining the stable phases of Li2-xIrO3: 1) history-dependent Li removal and 2) complete screening of all possible structures based on electrostatic energy and subsequent calculations. The history-dependent Li removal formalism, as stated in the Project Description, requires 136 + 384 = 520 calculation, and each takes 7 hours on 24 cores. In total, this set of calculations consumes 520*7*24= 87,000 core-hours. The Li2IrO3 supercell for formalism 2) contains 8 Li atoms, thus there are 9 possible Li contents for Li2-xIrO3, with the two end compositions being Li2IrO3 (8 Li atoms) and IrO3 (0 Li atoms). We first ranked all the possible configurations at each Li content by their electrostatic energies, and then selected the 30 lowest-energy configurations for DFT calculations. There are 7x30=210 DFT calculations performed, and each of the calculations takes roughly 8 hours on 32 cores, therefore, 210*8*32=54,000 core-hours were used for structural calculations. After determining the stable structures, we then simulated XANES spectra for all the Li contents. These simulations are performed using OCEAN package, which utilizes a GW and Bethe-Salpeter equation (BSE) formalism and thus is computationally expensive. O K-edge XANES spectra for 8 structures with various Li contents are simulated, with each of them taking approximately 48 hours on 160 cores. Together the XANES simulation consumes 8*48*160=61,000 core-hours. The three sets of calculations above used in total 87,000 + 54,000 + 61,000 = 202,000 core-hours, which is roughly 96.6 % of the total amount I was allocated with for the first half of the year. Herein I request additional 150,000 core-hours for the second quarter of the year. This request is justified as follows: history-dependent Li removal will be performed on another Li irridate: Li8IrO6, and a total of 18×24+300 = 732 calculations are needed, with each of them taking 6 hours on 32 cores. All together this requires 732*6*32=141,000 core-hours. Another half of the originally requested core-hours (209k) will be used in the second half of the year, for surface structure calculations, as well XANES simulation of Li8-xIrO6. 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] FW: LCRC Project Renewals and New Requests - XRayCluster
by Roberts, John E. 08 Dec '16

08 Dec '16

I’ll have to see if I can dig up the qbank documentation to make this change. Worst case scenario I’ll just add the Q1 remaining balance to Q2. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/8/16, 1:29 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: John, Is it easy to just extend the time? Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 12/8/16, 1:27 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Roberts, John E." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jeroberts(a)anl.gov> wrote: Just got this note after adding the time: “Hi, Since I have never been notified about the Quarter 1 Allocation until now, is it possible to extend this allocation until 3/31/2017? Or can 2/3 of this allocation be moved to Quarter 2? This is because I only have less than one month to use the Quarter 1 allocation. Thanks, Phay” -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/8/16, 1:05 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Roberts, John E." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jeroberts(a)anl.gov> wrote: Time added. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/8/16, 9:16 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Please release the FY2017 allocation for XRayCluster. They do not need to do a FY2016 report, since their project started 7/5/16. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 12/7/16, 10:34 PM, "Phay Ho" <pho(a)anl.gov> wrote: Hi Raymond, When I checked my allocation for the XRayCluster, it is listed as "undetermined amount." Does that mean I did get any hours for FY17? Thanks, phay On 9/13/16 7:03 PM, Bair, Raymond A. wrote: > ** > ** By our count, we are about 40 project renewals short. You know who you are! > ** > ** Thank you to all who have submitted renewals. Please excuse this reminder. > ** > > > On 9/7/16, 9:21 AM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: > > LCRC FY2017 project renewal and new project requests are due at 5:00 PM CDT on Wednesday, September 7, 2016. > > *** NOTE: In FY2017 LCRC plans to install a new computer, Bebop, which will become the main production system later that year. There will be a period of several months when the Lab’s Fusion nodes are gone (to make room) and all jobs need to run on Blues. We will provide more details when the schedule is set, along with information about Bebop and its early user program. > > PROJECT RENEWALS > > To renew your existing project, please use the renewal form on your project's management page on the LCRC Accounts website. Go to the Projects page at: > > https://accounts.lcrc.anl.gov/projects.php > > login, and click on the name of the project which you'll be renewing from > the list that appears. This will take you to the individual project's > management page where you should click on the "Project Renewal Request > Form" link at the top of the page. A form will then appear with places to > enter the project related data. You will need to enter an updated project > description highlighting your plans for FY2017, and an allocation request > with the desired amount for FY2017. As in previous years, specify your > project's time request by quarter; please fill in all 4 quarters on your > request. Note that unused time for a quarter expires at the end of each > quarter; see http://www.lcrc.anl.gov/node/30 for the details of the policy. > > Please also take the time to update any other information about your > project which might have changed. If your request is significantly larger > than FY2016, please give a heads-up to your project's Point of Contact on > the Allocations committee. Also indicate if your project is an > "industry" project. A typical industry project is one which is funded by > an industry partner (via work-for-others) or has an active industry co-PI > who is a member of the project or where the work is conducted under a > CRADA. It is expected that the results of the industry project will not > only advance the state-of-the-art in a given discipline but also > significantly benefit a certain industry sector. Please clearly identify > the roles of Argonne and the industry partner in the new box on the > request form. > > Once all the data on the form is up-to-date and complete, press the > 'Submit Renewal' button at the bottom. You will then be returned to the > individual project page with a message at the top indicating that the > renewal request was successfully sent. You and the project's Co-PIs will > also be sent a copy of the request via email. If you do not see the > message on the project page or don't receive the email, please contact > support(a)lcrc.anl.gov with the name of the project and the date and time > that you requested the renewal. > > > NEW PROJECT REQUESTS > > Requests for new projects for FY2017 are now being accepted as well. > To submit a NEW project request, please use the link at: > > https://accounts.lcrc.anl.gov/new-project.php > > > DEADLINES AND APPROVALS > > The deadline for requests is Wednesday, September 7th (5:00 pm CDT). The LCRC Allocations Committee will review all FY2017 requests and meet on Sep 15, 2016 to make decisions. PIs submitting the largest requests (as individuals or through groups of related projects) may be asked to provide a more detailed explanation of their usage including performance and scaling reports. These PIs will be contacted individually. > > For projects requesting a renewal, a FY2016 Yearly Project Report is > required to have been submitted before FY2017 allocations will be granted. > FY2016 Project Reports can be submitted using the form at: > > https://accounts.lcrc.anl.gov/reporting/project/2016/ > > If you have any questions, please send them to support(a)lcrc.anl.gov. > > Thank you, > > The LCRC Staff > > > > > > > > _______________________________________________ > lcrc-pi mailing list > lcrc-pi(a)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/lcrc-pi _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] FW: LCRC Project Renewals and New Requests - XRayCluster
by Bair, Raymond A. 08 Dec '16

08 Dec '16

John, Is it easy to just extend the time? Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 12/8/16, 1:27 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Roberts, John E." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jeroberts(a)anl.gov> wrote: Just got this note after adding the time: “Hi, Since I have never been notified about the Quarter 1 Allocation until now, is it possible to extend this allocation until 3/31/2017? Or can 2/3 of this allocation be moved to Quarter 2? This is because I only have less than one month to use the Quarter 1 allocation. Thanks, Phay” -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/8/16, 1:05 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Roberts, John E." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jeroberts(a)anl.gov> wrote: Time added. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/8/16, 9:16 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Please release the FY2017 allocation for XRayCluster. They do not need to do a FY2016 report, since their project started 7/5/16. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 12/7/16, 10:34 PM, "Phay Ho" <pho(a)anl.gov> wrote: Hi Raymond, When I checked my allocation for the XRayCluster, it is listed as "undetermined amount." Does that mean I did get any hours for FY17? Thanks, phay On 9/13/16 7:03 PM, Bair, Raymond A. wrote: > ** > ** By our count, we are about 40 project renewals short. You know who you are! > ** > ** Thank you to all who have submitted renewals. Please excuse this reminder. > ** > > > On 9/7/16, 9:21 AM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: > > LCRC FY2017 project renewal and new project requests are due at 5:00 PM CDT on Wednesday, September 7, 2016. > > *** NOTE: In FY2017 LCRC plans to install a new computer, Bebop, which will become the main production system later that year. There will be a period of several months when the Lab’s Fusion nodes are gone (to make room) and all jobs need to run on Blues. We will provide more details when the schedule is set, along with information about Bebop and its early user program. > > PROJECT RENEWALS > > To renew your existing project, please use the renewal form on your project's management page on the LCRC Accounts website. Go to the Projects page at: > > https://accounts.lcrc.anl.gov/projects.php > > login, and click on the name of the project which you'll be renewing from > the list that appears. This will take you to the individual project's > management page where you should click on the "Project Renewal Request > Form" link at the top of the page. A form will then appear with places to > enter the project related data. You will need to enter an updated project > description highlighting your plans for FY2017, and an allocation request > with the desired amount for FY2017. As in previous years, specify your > project's time request by quarter; please fill in all 4 quarters on your > request. Note that unused time for a quarter expires at the end of each > quarter; see http://www.lcrc.anl.gov/node/30 for the details of the policy. > > Please also take the time to update any other information about your > project which might have changed. If your request is significantly larger > than FY2016, please give a heads-up to your project's Point of Contact on > the Allocations committee. Also indicate if your project is an > "industry" project. A typical industry project is one which is funded by > an industry partner (via work-for-others) or has an active industry co-PI > who is a member of the project or where the work is conducted under a > CRADA. It is expected that the results of the industry project will not > only advance the state-of-the-art in a given discipline but also > significantly benefit a certain industry sector. Please clearly identify > the roles of Argonne and the industry partner in the new box on the > request form. > > Once all the data on the form is up-to-date and complete, press the > 'Submit Renewal' button at the bottom. You will then be returned to the > individual project page with a message at the top indicating that the > renewal request was successfully sent. You and the project's Co-PIs will > also be sent a copy of the request via email. If you do not see the > message on the project page or don't receive the email, please contact > support(a)lcrc.anl.gov with the name of the project and the date and time > that you requested the renewal. > > > NEW PROJECT REQUESTS > > Requests for new projects for FY2017 are now being accepted as well. > To submit a NEW project request, please use the link at: > > https://accounts.lcrc.anl.gov/new-project.php > > > DEADLINES AND APPROVALS > > The deadline for requests is Wednesday, September 7th (5:00 pm CDT). The LCRC Allocations Committee will review all FY2017 requests and meet on Sep 15, 2016 to make decisions. PIs submitting the largest requests (as individuals or through groups of related projects) may be asked to provide a more detailed explanation of their usage including performance and scaling reports. These PIs will be contacted individually. > > For projects requesting a renewal, a FY2016 Yearly Project Report is > required to have been submitted before FY2017 allocations will be granted. > FY2016 Project Reports can be submitted using the form at: > > https://accounts.lcrc.anl.gov/reporting/project/2016/ > > If you have any questions, please send them to support(a)lcrc.anl.gov. > > Thank you, > > The LCRC Staff > > > > > > > > _______________________________________________ > lcrc-pi mailing list > lcrc-pi(a)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/lcrc-pi _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 08 Dec '16

08 Dec '16

Recommend that we approve 150K. ----------------------------------------- Ray Bair Argonne National Laboratory On 12/6/16, 10:51 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 change in allocation has been requested: Requester: ssom (Sibendu Som) Project: gm_gasexchange Title: Modeling Cyclic Variability in the GM TCC Engine Using LES Description: The project is divided into three parts: In the first part, large eddy simulation (LES) will be used to model 50 consecutive cycles of the fired GM transparent combustion chamber (TCC) engine with a base grid size of 0.5 mm. Adaptive mesh refinement will be employed to resolve the flame region with a 0.125 mm grid. The mean and variance of the predicted flow field and the in-cylinder pressures will be compared to the PIV measurements. In the second part of this study, the parallel cycle methodology will be extended to the fired TCC engine, which will enable fast throughput computation of the cyclic variability. In the previous year, this methodology was demonstrated for motored conditions. In the final part of this study, the parallel cycle methodology will be used to perform a parametric study on the influence of numerical parameters like minimum grid size, number of cycles, and spark energy deposition on the predicted cyclic variability. Current: undetermined amount Justification: Requested: 150000 A specific reason has been given: we ran more simulations than what we were expecting to run initially. These extra simulations have resulted in an additional paper with GM R&D for SAE WC 2017. 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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Re: [allocations-admins] FW: LCRC Project Renewals and New Requests - XRayCluster
by Roberts, John E. 08 Dec '16

08 Dec '16

Just got this note after adding the time: “Hi, Since I have never been notified about the Quarter 1 Allocation until now, is it possible to extend this allocation until 3/31/2017? Or can 2/3 of this allocation be moved to Quarter 2? This is because I only have less than one month to use the Quarter 1 allocation. Thanks, Phay” -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/8/16, 1:05 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Roberts, John E." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jeroberts(a)anl.gov> wrote: Time added. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/8/16, 9:16 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Please release the FY2017 allocation for XRayCluster. They do not need to do a FY2016 report, since their project started 7/5/16. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 12/7/16, 10:34 PM, "Phay Ho" <pho(a)anl.gov> wrote: Hi Raymond, When I checked my allocation for the XRayCluster, it is listed as "undetermined amount." Does that mean I did get any hours for FY17? Thanks, phay On 9/13/16 7:03 PM, Bair, Raymond A. wrote: > ** > ** By our count, we are about 40 project renewals short. You know who you are! > ** > ** Thank you to all who have submitted renewals. Please excuse this reminder. > ** > > > On 9/7/16, 9:21 AM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: > > LCRC FY2017 project renewal and new project requests are due at 5:00 PM CDT on Wednesday, September 7, 2016. > > *** NOTE: In FY2017 LCRC plans to install a new computer, Bebop, which will become the main production system later that year. There will be a period of several months when the Lab’s Fusion nodes are gone (to make room) and all jobs need to run on Blues. We will provide more details when the schedule is set, along with information about Bebop and its early user program. > > PROJECT RENEWALS > > To renew your existing project, please use the renewal form on your project's management page on the LCRC Accounts website. Go to the Projects page at: > > https://accounts.lcrc.anl.gov/projects.php > > login, and click on the name of the project which you'll be renewing from > the list that appears. This will take you to the individual project's > management page where you should click on the "Project Renewal Request > Form" link at the top of the page. A form will then appear with places to > enter the project related data. You will need to enter an updated project > description highlighting your plans for FY2017, and an allocation request > with the desired amount for FY2017. As in previous years, specify your > project's time request by quarter; please fill in all 4 quarters on your > request. Note that unused time for a quarter expires at the end of each > quarter; see http://www.lcrc.anl.gov/node/30 for the details of the policy. > > Please also take the time to update any other information about your > project which might have changed. If your request is significantly larger > than FY2016, please give a heads-up to your project's Point of Contact on > the Allocations committee. Also indicate if your project is an > "industry" project. A typical industry project is one which is funded by > an industry partner (via work-for-others) or has an active industry co-PI > who is a member of the project or where the work is conducted under a > CRADA. It is expected that the results of the industry project will not > only advance the state-of-the-art in a given discipline but also > significantly benefit a certain industry sector. Please clearly identify > the roles of Argonne and the industry partner in the new box on the > request form. > > Once all the data on the form is up-to-date and complete, press the > 'Submit Renewal' button at the bottom. You will then be returned to the > individual project page with a message at the top indicating that the > renewal request was successfully sent. You and the project's Co-PIs will > also be sent a copy of the request via email. If you do not see the > message on the project page or don't receive the email, please contact > support(a)lcrc.anl.gov with the name of the project and the date and time > that you requested the renewal. > > > NEW PROJECT REQUESTS > > Requests for new projects for FY2017 are now being accepted as well. > To submit a NEW project request, please use the link at: > > https://accounts.lcrc.anl.gov/new-project.php > > > DEADLINES AND APPROVALS > > The deadline for requests is Wednesday, September 7th (5:00 pm CDT). The LCRC Allocations Committee will review all FY2017 requests and meet on Sep 15, 2016 to make decisions. PIs submitting the largest requests (as individuals or through groups of related projects) may be asked to provide a more detailed explanation of their usage including performance and scaling reports. These PIs will be contacted individually. > > For projects requesting a renewal, a FY2016 Yearly Project Report is > required to have been submitted before FY2017 allocations will be granted. > FY2016 Project Reports can be submitted using the form at: > > https://accounts.lcrc.anl.gov/reporting/project/2016/ > > If you have any questions, please send them to support(a)lcrc.anl.gov. > > Thank you, > > The LCRC Staff > > > > > > > > _______________________________________________ > lcrc-pi mailing list > lcrc-pi(a)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/lcrc-pi _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Roberts, John E. 08 Dec '16

08 Dec '16

Reminder: I haven’t seen any decisions on this one yet. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/5/16, 3:57 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 change in allocation has been requested: Requester: barlo (Lorenzo Bartolucci) Project: GAS_injection Title: High-Pressure Gaseous Fuel Injection Research – in-nozzle flow and jet evolution Description: This project focuses on investigating the in-nozzle flow for a gaseous inward opening injector and the consequently under-expanded jet evolution. This is aimed to provide a better comprehension of the local phenomenon and how those affect the typical behavior of the under-expanded gaseous jet (such as mach disk location and width, local thermo-fluid-dynamics properties and mixing with the surrounding mixture). At the current stage, the mesh influence on the quality of the numerical results has been deeply analyzed. An optimum mesh strategy and size have been found as a compromise between the numerical accuracy and the computational costs. The x-ray radiography data has been used as a reference for the comparison. Preliminary results have been obtained for the steady state simulation showing a good agreement with the experimental data. Currently an improvement in the agreement in terms of jet spread and mass distribution is under investigation. Future work would aim to represent also the opening and closing transient to provide a detailed instrument of analysis of the high injection phenomena occurring during these unsteady phases. Simulations will be performed with the commercial code CONVERGE and computational grids of the order of 15 millions of cells which will require the use of 64-144 cores depending on the specific case. The project has one member (barlo) working full-time on it, with 1-2 cases running regularly. With an average estimate of 96cores per run and 2 cases the expected amount of core-hrs needed for this project for each quarter is 96 cores x 24 hrs x 2 runs x 90 days = 414720. Considering some queue and post-processing time our request is for 1000000 hrs total, equally distributed for each quarter. Current: undetermined amount Justification: Recent scalability test (June 2016) performed on Blues provided following results: Simulation of gas jet from inward opening pintle. Mesh size = 15,000,000 cells 1 node (16 cores) – walltime = memory problems 2 nodes (32 cores) – walltime = 45min 15sec à 100 % 3 nodes (48 cores) – walltime = 33min 18sec à 90 % 6 nodes (96 cores) – walltime = 21min 50sec à 70 % Requested: 100000 A specific reason has been given: Hi, due to the high efforts that I am spending in the simulation of the highly under-expanded gaseous injection I have finished the corehours reserved for my project (GAS_injection). The simulation needs very high resolution in terms of grid spacing and time step discretization which lead to an high computational cost for each case. Moreover several parameters need to be modeled and correctly set, resulting in an extremly high request in terms of corehours to reach good results. I have currently done a lot of work and very few more efforts are needed to reach the target. I would ask for an extention of corehours (approximately 100.000 if possible) to the end of the current quarter. Thanks in advance, Lorenzo 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 Roberts, John E. 08 Dec '16

08 Dec '16

Reminder: I haven’t seen any decisions on this one yet. Thanks! -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/6/16, 10:51 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 change in allocation has been requested: Requester: ssom (Sibendu Som) Project: gm_gasexchange Title: Modeling Cyclic Variability in the GM TCC Engine Using LES Description: The project is divided into three parts: In the first part, large eddy simulation (LES) will be used to model 50 consecutive cycles of the fired GM transparent combustion chamber (TCC) engine with a base grid size of 0.5 mm. Adaptive mesh refinement will be employed to resolve the flame region with a 0.125 mm grid. The mean and variance of the predicted flow field and the in-cylinder pressures will be compared to the PIV measurements. In the second part of this study, the parallel cycle methodology will be extended to the fired TCC engine, which will enable fast throughput computation of the cyclic variability. In the previous year, this methodology was demonstrated for motored conditions. In the final part of this study, the parallel cycle methodology will be used to perform a parametric study on the influence of numerical parameters like minimum grid size, number of cycles, and spark energy deposition on the predicted cyclic variability. Current: undetermined amount Justification: Requested: 150000 A specific reason has been given: we ran more simulations than what we were expecting to run initially. These extra simulations have resulted in an additional paper with GM R&D for SAE WC 2017. 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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Re: [allocations-admins] FW: LCRC Project Renewals and New Requests - XRayCluster
by Roberts, John E. 08 Dec '16

08 Dec '16

Time added. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/8/16, 9:16 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Please release the FY2017 allocation for XRayCluster. They do not need to do a FY2016 report, since their project started 7/5/16. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 12/7/16, 10:34 PM, "Phay Ho" <pho(a)anl.gov> wrote: Hi Raymond, When I checked my allocation for the XRayCluster, it is listed as "undetermined amount." Does that mean I did get any hours for FY17? Thanks, phay On 9/13/16 7:03 PM, Bair, Raymond A. wrote: > ** > ** By our count, we are about 40 project renewals short. You know who you are! > ** > ** Thank you to all who have submitted renewals. Please excuse this reminder. > ** > > > On 9/7/16, 9:21 AM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: > > LCRC FY2017 project renewal and new project requests are due at 5:00 PM CDT on Wednesday, September 7, 2016. > > *** NOTE: In FY2017 LCRC plans to install a new computer, Bebop, which will become the main production system later that year. There will be a period of several months when the Lab’s Fusion nodes are gone (to make room) and all jobs need to run on Blues. We will provide more details when the schedule is set, along with information about Bebop and its early user program. > > PROJECT RENEWALS > > To renew your existing project, please use the renewal form on your project's management page on the LCRC Accounts website. Go to the Projects page at: > > https://accounts.lcrc.anl.gov/projects.php > > login, and click on the name of the project which you'll be renewing from > the list that appears. This will take you to the individual project's > management page where you should click on the "Project Renewal Request > Form" link at the top of the page. A form will then appear with places to > enter the project related data. You will need to enter an updated project > description highlighting your plans for FY2017, and an allocation request > with the desired amount for FY2017. As in previous years, specify your > project's time request by quarter; please fill in all 4 quarters on your > request. Note that unused time for a quarter expires at the end of each > quarter; see http://www.lcrc.anl.gov/node/30 for the details of the policy. > > Please also take the time to update any other information about your > project which might have changed. If your request is significantly larger > than FY2016, please give a heads-up to your project's Point of Contact on > the Allocations committee. Also indicate if your project is an > "industry" project. A typical industry project is one which is funded by > an industry partner (via work-for-others) or has an active industry co-PI > who is a member of the project or where the work is conducted under a > CRADA. It is expected that the results of the industry project will not > only advance the state-of-the-art in a given discipline but also > significantly benefit a certain industry sector. Please clearly identify > the roles of Argonne and the industry partner in the new box on the > request form. > > Once all the data on the form is up-to-date and complete, press the > 'Submit Renewal' button at the bottom. You will then be returned to the > individual project page with a message at the top indicating that the > renewal request was successfully sent. You and the project's Co-PIs will > also be sent a copy of the request via email. If you do not see the > message on the project page or don't receive the email, please contact > support(a)lcrc.anl.gov with the name of the project and the date and time > that you requested the renewal. > > > NEW PROJECT REQUESTS > > Requests for new projects for FY2017 are now being accepted as well. > To submit a NEW project request, please use the link at: > > https://accounts.lcrc.anl.gov/new-project.php > > > DEADLINES AND APPROVALS > > The deadline for requests is Wednesday, September 7th (5:00 pm CDT). The LCRC Allocations Committee will review all FY2017 requests and meet on Sep 15, 2016 to make decisions. PIs submitting the largest requests (as individuals or through groups of related projects) may be asked to provide a more detailed explanation of their usage including performance and scaling reports. These PIs will be contacted individually. > > For projects requesting a renewal, a FY2016 Yearly Project Report is > required to have been submitted before FY2017 allocations will be granted. > FY2016 Project Reports can be submitted using the form at: > > https://accounts.lcrc.anl.gov/reporting/project/2016/ > > If you have any questions, please send them to support(a)lcrc.anl.gov. > > Thank you, > > The LCRC Staff > > > > > > > > _______________________________________________ > lcrc-pi mailing list > lcrc-pi(a)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/lcrc-pi _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Roberts, John E. 08 Dec '16

08 Dec '16

Granted 50K now and let the user know we’ll be making a further decision Monday. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 12/7/16, 10:53 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: I suggest granting 50K now and deferring the balance of 252K to the committee on Monday. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 12/7/16, 9:34 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: heinonen (Olle Heinonen) Project: Meso Title: Mesoscale computational materials science Description: This project has three thrusts: (i) development of computational codes and algorithms for mesoscale modeling of inhomogeneous materials systems and applications of these codes, (ii) modeling of magnetic micron- and nano-scale systems, and (iii) first-principle modeling of metal/oxide/metal heterostructures and complex oxides. In the first thrust, we are developing scalable finite element codes for coupled elastic-ferroic systems, as well as charged particles immersed in a dielectric fluid subjected to electric fields. The code developments build on libraries such as libmesh and PETSc to achieve portable, scalable and highly efficiently parallelized codes. In particular, we are developing codes that combine fast-multipole methods with boundary element methods (FMM-BEM)to calculate long-range electrostatic and magnetostatic fields from bound and free surface charges. Within the MOOSE framework, we are also developing solvers for coupled ferroelectric/ferromagnetic-elastic systems. We will in the coming year integrate the FMM-BEM method with the MOOSE framework and apply the codes to study ferroelectric or ferromagnetic thin films and nanoparticles, as well as inhomogeneous composite multiferroic systems. We are in contact with a number of experimental groups with which we expect to collaborate. The work in this first thrust is integrated into codes under the MICCoM computational materials center led by Giulia Galli. The codes developed under this thrust are also massively scalable to leadership-class computer platforms. The programming language for these developments is C++. As we move from development to production phases we expect to run on up to 248 cores on fusion and blues. The MOOSE framework has been shown to scale almost linearly up to some 100k cores on BG/Q without any BG/Q-specific optimization. For the FMM-BEM method we have already shown linear scaling with the number of cores (using hybrid MPI-threading) to hundreds of cores. In the second thrust we are modeling static and dynamic magnet configurations in a variety of magnetic systems. This work is in collaboration with a number of experimental groups at Argonne and around the world. The workhorse of this thrust is a homemade micromagnetic code, or set of codes, in FORTRAN90 parallellized using OpenMP in addition to mkl libraries (in particular mkl dft); they only run on one node at a time but have been optimized and are highly efficient, typically running at 95% efficiency on eight to 32 cores. These runs typically consume one node on fusion or blues (all cores on the node), including the msd queue's Haswell nodes for one to 30 wall-hours. In thrust (iii), we are using the SIESTA/smeagol (a development version), quantum espresso (QE) and FHI-aims density functional theory based codes. All have been built and optimized for blues/fusion and we can routinely run on up to a few hundred cores (up to some tens of thousand cores on BG/Q) using hybrid parallelization (smeagol) or just MPI tasks (QE and FHI-aims). We are continuing to model electronic structure and transport properties of oxide heterostructures and complex oxides. The focus is shifting a bit FY2017 since this thrust will be aligned with the BES-funded computational materials center (led by ORNL). We expect there to be about seven members in this project (PI, two co-PIs, three post-docs and one graduate student). Current: undetermined amount Justification: The codes we will use have all been tested and optimized and run efficiently on blues. Requested: 302000 A specific reason has been given: We have already burnt through our 6-month allocation of 255k core-hours (except for 16k, which is not enough for one of the jobs I need to start), so we need additional time allocated. 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 _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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