September 2015 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Yearly Allocation Request for SRF-materials
by accounts＠lcrc.anl.gov 28 Sep '15

28 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Peter Zapol Project Name: SRF-materials Division: MSD Project title: Modeling of Impurity Structures in Superconducting Radio-Frequency Cavities Associated funding: DOE-HEP Other Systems: ANL CNM - Carbon Science: This objective of this project is to model the effects of chemical impurities and interface properties on the materials used to construct superconducting radio-frequency (SRF) cavities. Niobium SRF cavities are a key technology for high-performance linear particle accelerators, and will be used in high energy physics applications such as a proposed 8 GeV proton source at Fermilab, and potentially in accelerators for waste management from nuclear power sources, for synchrotron light sources, and for neutron sources. SRF cavity performance is characterized by the accelerating gradient and the quality factor (a measure of the stored energy versus the dissipated power), both of which are highly sensitive to the structure and composition of the top ~100 nm of a cavity’s surface. Absorption of chemical impurities during processing can affect both the maximum accelerating gradient and the quality factor. In addition, materials synthesis and processing affects these properties. Two examples, which will be the focus of this project, are (i) the formation of a surface oxide film, approximately 20 nm thick, which is composed of layers of Nb2O5, NbO2, NbO, and a gra dient of dissolved oxygen in the niobium bulk; and (ii) the formation of hydride precipitates. The niobium oxides can accommodate substantial off-stoichiometry, which results in some cases in local magnetic moments. This is detrimental for superconductivity because magnetic impurities create normal conducting states within the superconducting energy gap. Hydride precipitation is detrimental because the hydrides with an ordered structure are not superconducting above 2 K. On the other hand, the presence of interstitial oxygen, nitrogen, and carbon may be beneficial to SRF cavity performance at low concentrations. A steep drop-off of the quality factor at the onset of the RF field can be observed in cavities made from high purity niobium, but not typically in cavities from lower purity reactor grade niobium. This is because oxygen, nitrogen, and possibly carbon can trap hydrogen atoms, which prevents their diffusion and precipitate formation. The tetragonal and cubic niobium nitrides also have superconducting transition temperatures that are higher than that of pure niobium, so formation of these phases may potentially benefit niobium SRF cavities. In addition, different nitride phases form interfaces that can have either beneficial or detrimental properties. Understanding of these interfaces is important for both Nb and other superconducting nitrides. This project will utilize VASP to model the interactions of chemical impurities in niobium and other superconducting metals the formation of the phases described above to shed light on processes that may positively or negatively affect the performance of SRF cavities. Project description: Our previous studies focused on chemical impurities in Nb. This year the project will utilize VASP to model the interfaces of different nitride phases and the formation of the phases described above to shed light on processes that may positively or negatively affect the performance of SRF cavities. This phase of the project will focus on surface and interface properties. We are particularly interested in the change in superconducting properties at surfaces and across the interfaces between the nitrides and other materials. Since the crystal lattices may deform considerably near the interfaces, we will consider bulk models of under strain, as well as full interface models. The models will consist of up ~100 atoms. Density functional theory in VASP will be used to optimize the geometries of the models and calculate their electronic properties. Phonon DOS and dispersions will be evaluated using Phonopy, which uses the force constants calculated for atomic perturbations via density functional theory in VASP. Since defects, including interfaces, reduce the symmetry of the systems, many perturbations will need to be performed for some of these models to accurately assess the phonon properties. Abinit will also be used to calculate the superconducting properties (elec tron-phonon coupling and transition temperature) of select structures. Accurate determination of the electron-phonon coupling is very computationally demanding, requiring dense k-point and q-point grids. Abinit parallelizes over k-points, bands, and perturbations; so it is particularly suitable for use on large machines with many cores. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for STOandPlus
by accounts＠lcrc.anl.gov 28 Sep '15

28 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Alejandro Lopez Bezanilla Project Name: STOandPlus Division: MSD Project title: Ab initio calculations for transition metal oxides Associated funding: DOE Other Systems: Science: Within this project we have simulated the magnetic and electronic properties of oxygen-deficient SrTiO3. A paper was submitted ( http://arxiv.org/abs/1408.3103 ) with a complete report on the importance of density of oxygen vacancies to observe localized magnetic states and polaronic effects. The next step will be to determine the effect of O di-vacancies computing the electronic structure of large STO supercells to observe the interplay between defects and magnetism when vacant sites are both isolated or coupled. Project description: With this account two papers on the magnetic and electronic properties of SrTiO3 have been published. We are considering to continue this research initiative studying the physical properties of Sr2TiO4. On going calculations show qualitative differences with the cubic compound. We will use VASP on Blues as in the previous studies during the next four quarters. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 225000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 75000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for NEXTGENOPT
by accounts＠lcrc.anl.gov 28 Sep '15

28 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Kibaek Kim Project Name: NEXTGENOPT Division: MCS Project title: Next generation optimization Associated funding: Office of Science Other Systems: Fusion Science: Advances in algorithms for stochastic optimization (SO) and uncertainty quantification (UQ) are critical for the efficient design and real-time optimization of next-generation national infrastructures. Anticipating and mitigating uncertainty of weather, demands, and contingencies in a more integrated environment is necessary to mitigate market volatility and prevent cascading failures that can ultimately lead to catastrophic shortages of supply. The integrated monitoring and optimization of infrastructures systems will generate huge amounts of data that cannot be possibly processed without exploiting underlying probabilistic structures (e.g., sparsity in spatio-temporal correlation patterns) and without exploiting the properties of the particular decision-making objective at hand (e.g., stochastic, PDEs). It is thus at the heart of our current research the philosophy that a structure-oriented and integrated approach to UQ/SO is necessary. Project description: Sponsored by a Department of Energy (DOE) Early Career Award, we are currently developing new algorithms for UQ/SO that have a holistic view of the entire data-modeling-optimization process. A particular example of such algorithms is a new clustering-based interior-point strategy for stochastic programs in which scenarios are compressed based on their influence on the first-stage decision, not on data. This has shown to lead to drastic compression rates (and solution times) of above 80%, which cannot be achieved with data compression alone (see Figure 1). The compression is done adaptively, at the linear algebra level, by looking at the different contributions of the scenarios on the Schur complement. We are also currently developing new interior-point algorithms for nonconvex structured optimization capable of dealing with complex multi-scale physics (typically involving large networks of partial differential equations) and stochastic components. These problems arise, for instance, from natural gas inventory (line-pack) management (see Figure 2). This requires of a redesign of existing algorithms and modeling environments capable of conveying problem structure down to the linear algebra kernels. In addition, hybrid linear algebra kernels need to be designed to exploit different structural facets. Problems with billions of variables are being targeted. Industry partnership: Project URL: http://www.mcs.anl.gov/~vzavala/earlycareer.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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LCRC Project Renewals need by noon today 9/28
by Bair, Raymond A. 28 Sep '15

28 Sep '15

We see that you submitted a project report for FY2-15, but did not submit a project request for FY2-16. If you intend to continue a project listed below in FY2016, please submit a request by noon today. DMDOHEMA_1 AuFF ds_ime ECG_LiAir FF-IrO hipgisaxs Li_trans_LiOH lith_ox_md MDcounterions metadissolve Multicomp_Nanopart Multilayer_nitride NEXTGENOPT NuclearStructure protein_e-wire SepCFD Solar_Forecasting SRF-materials STOandPlus VO2_conductivity Best regards, 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 9/9/15, 3:38 PM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: >Reminder: > >LCRC FY2016 project renewal and new project requests are due 5 PM on >Monday, September 14, 2015. > >*** NOTE: we expect the Blues system to be greatly oversubscribed again. >If you miss the deadline and submit your request late, you may find there >is little time left for your project. > > >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 FY2016, and an allocation request >with the desired amount for FY2016. 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 FY2015, please give a heads-up to your project's Point of Contact on >the Allocations committee. Please 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 FY2016 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 Monday, September 14th (5:00 pm). The LCRC >Allocations Committee will review all FY2016 requests starting Sept. 16 >and meet on Sep 28, 2015 to finalize decisions. PIs submitting the largest >requests (individual or groups of 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 FY2015 Yearly Project Report is >required to have been submitted before FY2016 allocations will be granted. >FY2015 Project Reports can be submitted using the form at: > > https://accounts.lcrc.anl.gov/reporting/project/2015/ > >If you have any questions, please send them to support(a)lcrc.anl.gov. > >Thank you, > >The LCRC Staff >

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[LCRC Accounts] Yearly Allocation Request for AlN
by accounts＠lcrc.anl.gov 27 Sep '15

27 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Peter Zapol Project Name: AlN Division: MSD Project title: A DFT study of reaction pathways of NH3 decomposition on AlN (0001) surface Associated funding: Strategic LDRD Other Systems: Science: Strong demands for high-efficiency light-emitting diodes in the deep-ultraviolet and sensors have led to renewed interest in the growth of high-quality AlN. However, the growth of high quality AlN is extremely difficult due to the weak surface migration of Al adatoms. The most commonly used growth technique for AlN films is metalorganic chemical vapor deposition (MOCVD) with ammonia serving NH3 as the nitrogen precursor. Identification of kinetic pathways that produce high nitrogen activity during precursor surface decomposition and Al precursor migration pathways are essential to understanding and optimizing growth of metastable nitrides such as AlN using reactive vapors. In this study, we plan to further address these proposed determining factors to catalytic activity by calculating reaction thermodynamics and kinetics of the decomposition of NH3 on the technologically relevant (0001) surface of AlN via H dissociation as well as a new pathway involving H transfer between the reduced NHx (x = 1–2) species on the surface. We will also investigate decomposition and migration of Al precursors. These studies will provide valuable information toward rational designs of catalysts with high activity and selectivity for the growth of high-quality AlN under MOCVD conditions. This work will help interpretation of in-situ x-ray experiments on AlN growth at the APS. Project description: Previously, we have performed structure optimizations of the adsorbate-free (0001) surface of AlN and determined reaction pathways for NH3 decomposition using (2 × 2) surface unit cells. Next, we will perform density functional theory (DFT) calculations to determine structure, bonding, and reaction energies of the Al adsorbed species. We will also extend our calculations to other surface orientations, including stepped surfaces. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. The Climbing Nudged Elastic Band (cNEB) method of Henkelman and coworkers will be used to calculate transition states and activation barriers for formation of different surface species. Each structure in the supported (0001) surface of AlN typically involves ~100 atoms. To obtain accurate reaction energies and barriers, rigorous density functional theory (DFT) calculations are needed. We intend to carry out the DFT calculations using the VASP package. VASP is currently available on Blues cluster and scaling with number of processors is well established. For the MPI version of VASP with the system size of ~100 atoms, a good performance was observed up to 32 processors. Energy optimization in VASP takes approximately 1000 CPU hours and we plan approximately 200 of such calculations for different adsorbate geometries for each of 3 surface orientations. The Climbing Nudged Elastic Band (cNEB) calculation (with 5 to 7 images) takes approximately 3000 CPU hours and we plan to run 60 of these calculations to find reaction pathways. So our total request is 1000*200*3 + 60*3000 = 850,000 core hours Industry partnership: none Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 850000 Q1: 200000 Q2: 200000 Q3: 250000 Q4: 200000 Justification: VASP performance on Blues is well established, we use the latest version maintained on Blues. Storage requirements: 1 TB is sufficient Thank You, The LCRC Accounts System

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New LCRC report submitted for AlN
by support＠lcrc.anl.gov 27 Sep '15

27 Sep '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=AlN

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Fwd: LCRC : LAOnSTO and Irridates
by Bair, Raymond A. 27 Sep '15

27 Sep '15

---------- Ray Bair Argonne National Laboratory, and The University of Chicago rbair (at) anl.gov<http://anl.gov> Sent from my iPad Begin forwarded message: From: "Bair, Raymond A." <rbair(a)anl.gov<mailto:[email protected]>> Date: September 27, 2015 at 3:14:54 PM CDT To: "Lopez Bezanilla, Alejandro" <albezanilla(a)anl.gov<mailto:[email protected]>>, "Littlewood, Peter B." <pblittlewood(a)anl.gov<mailto:[email protected]>>, Ray Bair <bair(a)alcf.anl.gov<mailto:[email protected]>> Subject: Re: LCRC : LAOnSTO and Irridates OK, we can make that your request. Ray From: "Lopez Bezanilla, Alejandro" <albezanilla(a)anl.gov<mailto:[email protected]>> Date: Saturday, September 26, 2015 at 8:32 PM To: Peter Littlewood <pblittlewood(a)anl.gov<mailto:[email protected]>>, Ray Bair <bair(a)alcf.anl.gov<mailto:[email protected]>> Subject: RE: LCRC : LAOnSTO and Irridates Thank you very much, Raymond. Sorry for causing this extra trouble. What you suggest should be okay for each quarter, maybe 125k, if possible, for the Irridates project and 75k for the other one. We were trying the Irridates calculations in a different account while it was approved and realized that it is specially time consuming. Thank you indeed for your help. Alejandro --- Alejandro Lopez-Bezanilla, PhD. Postdoctoral Appointee Researcher Materials Science Division Argonne National Laboratory Building 223 Room B-233 9700 S. Cass Avenue Lemont, IL 60439 ________________________________ From: Littlewood, Peter B. Sent: Friday, September 25, 2015 7:37 PM To: Ray Bair Cc: Lopez Bezanilla, Alejandro Subject: LCRC : LAOnSTO and Irridates Ray, I screwed up on a couple of projects by failing to request renewal. (though we filed project reportson the previous outcomes). If you could squeeze a renewal proposal in that would be VERY helpful. Please let me know what I should do, if anything, to move this forward. Peter From: "albezanilla(a)anl.gov<mailto:[email protected]>" <albezanilla(a)anl.gov<mailto:[email protected]>> Date: Friday, September 25, 2015 at 2:52 PM To: Peter Littlewood <pblittlewood(a)anl.gov<mailto:[email protected]>> Subject: Person at LCRC Hello Peter, the person to contact at LCRC for the extension of the projects I think is Raimond Bair: rbair(a)anl.gov<mailto:[email protected]> As I told you, the report of the projects were submitted, it is just the renewal what I missed. The two projects are named: LAOnSTO and Irridates. Both under your account, which password is known by Lupe and I. Cheers, Alejandro

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Fwd: LCRC : LAOnSTO and Irridates
by Bair, Raymond A. 26 Sep '15

26 Sep '15

Begin forwarded message: From: "Littlewood, Peter B." <pblittlewood(a)anl.gov<mailto:[email protected]>> Date: September 25, 2015 at 11:56:00 PM CDT To: "Bair, Raymond A." <rbair(a)anl.gov<mailto:[email protected]>> Cc: "Lopez Bezanilla, Alejandro" <albezanilla(a)anl.gov<mailto:[email protected]>>, Ray Bair <bair(a)alcf.anl.gov<mailto:[email protected]>> Subject: Re: LCRC : LAOnSTO and Irridates Thanks Ray. The irritades project is fairly new and may not have allocated it's time correctly. Alejandro ccd here can confirm but I believe 100 k per quarter per project would work. I apologize for the last minute intervention. All best wishes, peter Sent from my iPad On Sep 25, 2015, at 22:43, Bair, Raymond A. <rbair(a)anl.gov<mailto:[email protected]>> wrote: Dear Peter, Just in time, as the Allocations Committee meets Monday. Our aim is to help get science done, so we can deal with some last minute cases. Since mid-March project LAOnSTO has used 50K core-hours, and the Irridates project has used no time since it started at the end of May. That could be because all the runs are getting charged to LAOnSTO. We can help your team get that sorted for the future. What is needed in FY16? Looking at the FY15 project plans, usage, and previous request, would 400K core-hours per project be appropriate for FY16 (100K per quarter per project)? Regards, 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<http://anl.gov> Phone: (630)252-5751 From: Peter Littlewood <pblittlewood(a)anl.gov<mailto:[email protected]>> Date: Friday, September 25, 2015 at 7:37 PM To: Ray Bair <bair(a)alcf.anl.gov<mailto:[email protected]>> Cc: "Lopez Bezanilla, Alejandro" <albezanilla(a)anl.gov<mailto:[email protected]>> Subject: LCRC : LAOnSTO and Irridates Ray, I screwed up on a couple of projects by failing to request renewal. (though we filed project reportson the previous outcomes). If you could squeeze a renewal proposal in that would be VERY helpful. Please let me know what I should do, if anything, to move this forward. Peter From: "albezanilla(a)anl.gov<mailto:[email protected]>" <albezanilla(a)anl.gov<mailto:[email protected]>> Date: Friday, September 25, 2015 at 2:52 PM To: Peter Littlewood <pblittlewood(a)anl.gov<mailto:[email protected]>> Subject: Person at LCRC Hello Peter, the person to contact at LCRC for the extension of the projects I think is Raimond Bair: rbair(a)anl.gov<mailto:[email protected]> As I told you, the report of the projects were submitted, it is just the renewal what I missed. The two projects are named: LAOnSTO and Irridates. Both under your account, which password is known by Lupe and I. Cheers, Alejandro

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[LCRC Accounts] Project Request: ReNiO3
by accounts＠lcrc.anl.gov 25 Sep '15

25 Sep '15

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: Anh Ngo Applicant's institution: ANL Applicant's division: MSD Project Name: ReNiO3 Project title: Structural Evolution of rare earth nickelates under high pressure conditions Associated funding: BES Other Systems: Science: Rare earth nickelates with the specific formula ReNiO3, where Re is a rare earth metal, exhibits exotic physical properties and have attracted a lot of research interest. It shows a sharp insulator to metal transition, which is not well understood. Further to this, in the insulating phase Ni exhibits a complex antiferromagnetic ordering below the Néel temperature and the oxygen octahedra around Ni positions are significantly distorted, which leads to the manifestation of Jahn-Teller effect. The distinct Ni-O bond distances observed for Ni atoms also suggest the presence of a charge disproportionation effect. Computational efforts are needed to gain insight into different mechanisms of structural and electronic transitions with applied pressure. In this study, we plan to address how the structure and electronic properties of ReNiO3 change under high pressure effects. Using density functional theory and Green function calculations, we will calculate structure and spectra to compare to x-ray experiments done at the APS. We will focus on interpretation of the results that can help to better understand metal-insulator transition. This study will provide fundamental information on electronic properties of the important class of complex oxides and guide the ongoing experimental efforts at the APS. Project description: Structure optimizations of ReNiO3 (~80 atoms) with different magnetic configurations will be carried out using (2 x 1x 2) bulk unit cells. By comparing different magnetic ordering energies we will conclude which configuration corresponding to the ground state energy. Once ground state structure is found we will go on to address the structural dependence of ReNiO3 under high pressure. We intend to carry out the density functional theory (DFT) calculations using the VASP package. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. Those programs are currently available on Blues cluster and scale reasonably well on parallel processors. Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different spin configurations) using GGA+U takes approximately 4608 CPU hours (16*6*48) and we plan roughly 60 of such calculations. For pressure calculations, since ReNiO3 is a correlated complex oxide, we will perform density functional theory (DFT) calculations using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the atomic relaxations within the unit cells. This takes roughly 4608 CPU hours (16*6*48) and we plan to run 80 of these calculations. To investigate metal-insulator transition we plan to run additional 66 HSE calculations for the density of state (DOS) at the ambient pressures of 0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 =949248 core hours. Industry partnership: Project URL: Requested allocation: 950000 Q1: 200000 Q2: 250000 Q3: 250000 Q4: 250000 Justification: VASP package is widely used on Blues and its scaling is well documented. Storage requirements: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for MHK
by accounts＠lcrc.anl.gov 25 Sep '15

25 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Mark Grippo Project Name: MHK Division: EVS Project title: Hydrodynamic model development for Cobscook Bay Associated funding: DOE Other Systems: Science: In FY15, fish were observed at the field site to avoid the area of the underwater turbine. Our current research goal is to determine what is causing the avoidance behavior. Are fish following natural flow patterns or are they actively avoiding the turbine? Our objective is to simulate fish movement in response to natural water flow to see whether they avoid the area containing the turbine. The development of high resolution flow simulations is necessary for this task. Generating these simulations is computationally intensive due to the large domain and small time-step. Consequently, the Blues cluster is necessary to generate the model output in a timely manner. Project description: In FY15 we simulated flows in Cobscook Bay over a 2.5 week period. Our goal for FY16 is to simulate water flow for portions of the same time period, but with the turbine removed from the model. Based on our previous year of simulations using the Blues cluster, we estimate that we will need 400k core-hours for Q1 and Q2 to complete the necessary simulations. Industry partnership: We are working in partnership with Ocean Renewable Power Company, which operates the turbine. ORPC believes the model results will address environmental issues of concern to environmental regulators. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800 Q1: 400 Q2: 400 Q3: 0 Q4: 0 Justification: We would like to simulate two 7 day time periods. Based on previous runs, it costs 200k core hours for the last 7 days of runs we need. It will take 1 run to calibrate the run and another run to finish the simulation with proper calibration. Therefore, at minimum we would like to have 800K core hours. Storage requirements: Thank You, The LCRC Accounts System

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