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

[LCRC Accounts] Project Request: DFT_electrolytes
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

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: Kah Chun Lau Applicant's institution: ANL Applicant's division: MSD Project Name: DFT_electrolytes Project title: Atomistic Simulation of Complex Electrolytes Associated funding: DOE-EERE, DOE-JCESR Other Systems: Science: Electrolytes is a fundamental building block in today's battery research (e.g. Li-ion or beyond Li-ion battery) and developments. Without a systematic study of electrolytes at the atomistic and molecular level, the intelligent design of novel electrolytes cannot not be achieved. For liquid electrolytes, its high flexibility against solid electrolytes in terms of contact interfaces is critically important in terms of real applications. Relative to crystalline solid that can be well-described through the periodic lattices based on DFT calculations, a DFT based simulation of liquid electrolytes are challenging yet rewarding. However, based on a systematic DFT and MD simulation, a basic understanding of molecular and the useful chemical description of the important solvation structures in liquid electrolytes can be obtained. The fundamental knowledges of design rule (e.g. solvation structure determined by functionalized solvents) for a mixed or heteroge neous liquid electrolyte that span across dilute to concentrated regimes [1,2] can be attained based on this theoretical approach. In this proposal, a basic understanding at the atomistic level (e.g. chemical bonding, solvation, vibration features, etc.) of a heterogeneous liquid electrolyte will continue be addressed and explored based on state-of-the-art ab initio atomistic modeling techniques that work closely with experimental colleagues at ANL (funded by DOE-EERE), and experimental collaborators UIC and Ohio State University (OSU) in advanced battery research program. Project description: In the coming fiscal year (FY2017), the computational methods will involve largely AIMD (CPMD, VASP), Quantum Chemistry method (Gaussian09), and classical MD simulation (LAMMPS). To initiate the project, we will need 150, 000 core-hour to model our liquid electrolytes (i.e. mixed LiTFSI@DMSO/IL (with IL is the ionic liquid) at two given salt concentration ratio that determined by experiment based on classical MD simulation. The system size will typically consist of few hundreds solvent molecules in a 36 Å x 36 Å x 36 Å simulation cell. Based on this approach, a reasonable thermodynamic equilibrated sampling of a heterogeneous liquid electrolytes configurations can be obtained. Based on the solvated complexes obtained from classical MD simulation, the thermal equilibrated configurations (from classical MD) will be further downsize into smaller simulation cell (e.g. 16 Å x 16 Å x 16 Å) to be investigated based on Ab Initio MD (AIMD) method based on CPMD and VASP code. Based on AIMD simulation, the detailed electronic properties of the bulk solvated complexes will be studied. In this case, we will need 300, 000 core-hour to complete the study of both dilute and concentrated solution in a given mixed heterogeneous electrolyte. For Gaussian09, the DFT calculation scales well up to 8-16 processors and for 4-6 nodes is the optimal number of nodes for geometry optimization for system size below 100 atoms. We will require about 150,000 core hours to study the underlying electronic properties trend (HOMO-LUMO, charge and spin population, etc.), thermochemistry and vibration (IR/Raman) spectra of the underlying solvated complexes cluster configurations (e.g. (LiTFSI)x(DMSO)y(IL)z with x,y,z = 1-4) obtained from AIMD simulation. For a few cases, more detailed quantum chemistry studies of chemical reactions that involve impurities (e.g. H2O, CO2) will be studied, in parallel with experimental characterizations provided by our experimental colleagues at ANL and UIC. In conclusion, this will need 600 000 core-hour to complete all these proposed problems in FY2017. References: (1) M. He, K.C. Lau, X. Ren, N. Xiao, W. McCulloch, L.A. Curtiss, Y. Wu, Angew Chem (in review). (2). K. See, H. Wu, K.C. Lau, M. Shin, L. Cheng, K. Gallagher, L.A. Curtiss, A. A. Gewirth, ACS Applied Mater. Interface (submitted). Industry partnership: Project URL: Requested allocation: 600000 Q1: 150000 Q2: 150000 Q3: 150000 Q4: 150000 Justification: Further details of the scaling and the performance of the codes can be found as follows: (1) VASP: http://cms.mpi.univie.ac.at/vasp/vasp/Performance_parallel_code_on_various_… (2) CPMD: http://cpmd.org/documentation (3) Gaussian09: http://www.gaussian.com/g_prod/g09_glance.htm 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] Project Request: JDFT-Surfaces
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

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: Kendra Letchworth-Weaver Applicant's institution: ANL Applicant's division: NST Project Name: JDFT-Surfaces Project title: Joint Density-Functional Theory Investigations of Realistic Surface Structure Associated funding: LDRD/Named Fellow Other Systems: Carbon at Center for Nanoscale Materials (510,000 hours) Science: The surface structure of a surface or nanoparticle in contact with liquid is often different from the structure in vacuum. This structure may be probed experimentally by techniques such as X-ray reflectivity or pair distribution functions, however the results often require interpretation and validation. Using Joint-Density-Functional Theory, which enables quantum-mechanical calculations of a solute system (such as an surface) in contact with a liquid environment, we will make predictions of surface structure in liquid which will provide unique insights into related experimental studies. By avoiding the statistical sampling over configurations of the liquid required by classical and ab initio MD, JDFT enables rapid screening of surface terminations in liquid environment for agreement with experimental data. In addition, JDFT naturally provides surface energies in solution and as a function of voltage, allowing us to synthesize experimental and theo retical information to determine surface structure under realistic electrochemical and growth conditions (as in doi:10.1021/jacs.6b03338). Project description: We plan to consider several systems within this project: 1. The surface structure of geological materials in water, such as alumina or hematite, for direct comparison to X-ray reflectivity data from the group of Paul Fenter in CSE. We will perform AIMD to sample the surface alone while treating the liquid through JDFT. For alumina and hematite each, we will consider roughly 5 terminations in AIMD, requiring 10 ps of statistics for each. Parallelized over 9 NVidia C2075 GPUs, 1 ps of statistics for these surfaces requires roughly 24 hours of walltime. We expect that parallelizing over 6 faster Tesla K40 GPUs will yield the same walltime (2 materials x 5 terminations x 10 ps x 24 hours x 6 GPUs x 32 core hours=460800 hours) 2. The surface structure of SrTiO3 during growth of Ruddlesden Popper stacking faults, for comparison to resonant X-ray reflectivity data from the group of Dillon Fong in MSD. Though there is no liquid present, these measurements were taken at high temperatures so AIMD is also required to account for thermal motion of the surface. The number of calculations required is similar to the values for the geological materials above. (1 material x 5 terminations x 10 ps x 24 hours x 6 GPUs x 32 core hours= 230400 hours) 3. How the shape of IrO2 nanoclusters for solar water-splitting applications changes in the presence of liquid (in collaboration with Theory and Modeling group at CNM). We will also consider how the binding energy of oxygen at different adsorption sites on the nanoparticle changes when liquid is included. The initial low-energy IrO2 nanoparticle shapes will be determined by a genetic algorithm search using force fields to represent the atomic interactions. We will then consider approximately 10 low energy nanoclusters in liquid using JDFT. Finally, we will study approximately 10 oxygen binding sites on the lowest-energy nanocluster in solution. These calculations are not currently MPI parallelizable (though they are OpenMP and GPU parallelized to run on a single node and MPI parallelization may be implemented before the end of the allocation). These geometry optimization calculations will each take 1 week of walltime to run in vacuum and another week in liquid. (2 solvation states x 20 calculations x 7 days x 24 hours x 32 core hours=215040 hours) The total production run hours above add to 906,240 hours. We estimate using roughly an additional 100,000 hours (10% of the requested allocation) for debugging and convergence tests. We will use the electronic structure code JDFTx, an open-source plane-wave DFT code co-developed by the PI and written in C++. It is available for download at http://jdftx.org. We require the following packages to be installed: • cmake (>=2.8) • g++ (>=4.6) • libgsl0-dev • libopenmpi-dev (or equivalent for other MPI distributions) • libfftw3-dev • libatlas-base-dev (provides blas and cblas) • liblapack-dev (alternatively, math operations using Intel’s MKL are possible) See http://jdftx.org/Compiling.html) for details. I will be working in collaboration with Maria Chan as well as Fatih Sen on this project for 3 team members in total. Industry partnership: Project URL: http://jdftx.org Requested allocation: 1000000 Q1: 250000 Q2: 250000 Q3: 250000 Q4: 250000 Justification: JDFTx can be run in either a hybrid GPU-MPI mode for smaller memory jobs or an OpenMP-MPI mode for larger memory jobs, offering excellent performance and scaling. GPU parallelization offers a speedup of 3-5x over a single CPU. The JDFT liquid experiences near-linear scaling when MPI-parallelized over orientations (typically 24-144 orientations are required) The electronic DFT experiences near-linear scaling when MPI-parallelized over k-points. Coulomb truncation algorithms implemented in the code also reduce the size of the simulation grid for JDFTx wavefunctions. As an example, scaling data for a small Al2O3 surface supercell (34 atoms, 9 k points) on NERSC Edison is provided below in vacuum. For the vacuum calculations, we perform initialization and a single electronic wavefunction minimization. Each MPI process was run with 12 OpenMP threads (2 processes per 24-core node). MPI Processes time 1 449 s 2 249 s 3 165 s 5 114 s 9 71 s The large allocation is requested because GPU calculations are charged double compared to CPU calculations, yet we will be able to utilize MPI parallelization over GPU’s. Alternatively, if the GPU is not available, we could MPI parallelize over CPU’s, though we would require the additional factor of 3-5 in walltime. 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

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[LCRC Accounts] Yearly Allocation Request for grafted_colloids
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Abelardo Ramirez-Hernandez Project Name: grafted_colloids Division: MSD Project title: Self-Organization by Area Minimization: From Soft Spheres to Polymer Micelles Under Confinement Associated funding: Other Systems: Science: Self-organization is the process through which simple entities spontaneously form complex structures. Polymer-grafted colloidal particles and supramolecular aggregates tend to self-organize in complex assemblies at high concentration. The structure of such assemblies results from a subtle balance between enthalpy, packing, geometry and entropy. Modeling and simulation allows to explore the effect of the different control parameters to better understand their role to create specific particle arrangements. By manipulating molecules' composition, solvent quality and monomer identity in linear polymers, it is possible to generate discrete supramolecular objects with a variety of shapes: spherical, cylindrical and worm-like micelles and vesicles. By increasing the complexity of the molecule’s architecture a plethora of new structures is expected. Aside from control enabled by chemical diversity, molecular aggregate shape and dimensions can also be affected by processin g conditions. Thus, molecular aggregates can be kinetically trapped into non-equilibrium structures which can be useful for various applications. Therefore, elucidating the governing parameters influencing the assembly under equilibrium and non-equilibrium conditions will allow the fabrication of complex molecular assemblies, with potential use in medicine and advanced technologies. For example, such aggregates can be used as templates for creating inorganic nanoparticles or hybrid organic-inorganic materials. Experimental results have shown that a variety of macromolecular assemblies can be formed and trapped under non-equilibrium situations, in particular under shear flows and fast solvent quality changes. However, the precise mechanisms underlying the selection of a specific aggregate shape, as well as the internal structure, remain elusive. Project description: The goal of this project is to develop fundamental knowledge to enable rational design of molecular aggregates from multicomponent copolymers, as well as to elucidate equilibrium and non-equilibrium routes for their hierarchical ordering. To achieve this goal, we will employ simulation techniques to gain physical insight into the controlling factors of self-organization at both equilibrium and far-from-equilibrium conditions. Our focus is on the organization and evolution of systems composed by discrete supramolecular aggregates such as micelles and vesicles. As solvent molecules are taken into account explicitly in our modeling, these calculations require computational resources able to handle millions of particles and simulate large time scales. To achieve this, we will made use of the GPU-nodes available on Blues. Micelles and polymersomes formation and self-organization will be studied using a coarse-grained approach with molecular-level detail, and spanning several time and length scales. The overarching theme of this project is the exploration and manipulation of collective behavior in self-assembling supramolecular structures. Our coarse grained methodology is built on hybrid particle- and field-based formalisms designed for soft materials. In recent years, we have used such approaches to explore the equilibrium and non-equilibrium behavior of simple linear polymers in melt state. Simulation predictions have been shown to be in quantitative agreement with experimental data. Thus, we will built new models based on our previous approaches, to study complex molecular aggregates in solution. Our recent work utilizing LCRC resources has contributed to the following publications: 1. Disorder-Induced Complex Self-Assembly in Binary Asymmetric Nanoparticle Dispersions G. Pérez-Lemus, J. Quintana-H, J. C. Armas-Pérez and A. Ramı́rez-Hernández* Soft Matter, Under Review (2016). 2. Self-Assembly of Core-Corona Mixtures by Molecular Dynamics L. Moreno-Soriano, J. A. Moreno-Razo, M. A. Chávez-Rojo and A. Ramı́rez-Hernández* Soft Matter, Under Review (2016). 3. Self-Assembly of Polymer-Grafted Nanoparticles under Cylindrical Confinement S. I. Hernández, J. C. Armas-Pérez and A. Ramı́rez-Hernández* J. Phys. Chem. B, Under Review (2016). 4. Direct Observation of Block Copolymer Micelle Evolution L. Parent, J. Patterson, A. Ramı́rez-Hernández, et al. Nat. Commun., Under Review (2016). 5. Directed Self-Assembly of Sphere-Forming Block Copolymer Thin Films A. Ramı́rez-Hernández* and T. Segal-Peretz J. Polym. Sci. B Polym. Phys., to be submitted (2016). Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 300000 Q1: 75000 Q2: 75000 Q3: 75000 Q4: 75000 Justification: Storage requirements: 1TB Thank You, The LCRC Accounts System

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New LCRC report submitted for CSE-nodes
by support＠lcrc.anl.gov 07 Sep '16

07 Sep '16

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

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[LCRC Accounts] Yearly Allocation Request for FOA_dual_fuel
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Riccardo Scarcelli Project Name: FOA_dual_fuel Division: ES Project title: Efficiency-Optimized Dual Fuel Engine with In-Cylinder Gasoline/CNG Blending Associated funding: DOE - Office of Vehicle Technology Other Systems: Science: This project proposal, led by Argonne’s Center for Transportation Research, was submitted in response to the FY 2014 Vehicle Technologies Program Wide Funding Opportunity Announcement DE-FOA-0000991 (0991-1822) and was awarded with a total of $1,000,000 for FY2015, FY2016, and FY2017. Main goal of the project is to demonstrate that the proposed gasoline/CNG blending concept yields improved engine efficiencies over both gasoline and CNG-only operation by tailoring fuel properties based on engine load. 3D-CFD simulation plays a key role in carrying out fundamental analysis of the mixture formation process, with particular regard to the direct injection (DI) of natural gas within the cylinder, and in optimizing the engine operating parameters for a cost-effective engine design. Project description: This project focuses on investigating mixture formation and combustion in a single-cylinder engine fueled by port fuel injection of gasoline and direct injection of natural gas. To this aim, the numerical simulation of supersonic gaseous jets represent the main challenge from a CFD standpoint. At the current stage, the project has simulated mixture formation from DI of natural gas and has identified hardware modifications that can improve mixture formation and combustion, with a consequent benefit in terms of efficiency. This project will continue into FY2017, supporting engine hardware optimization as needed. CFD support will be provided by evaluating the effect of optimized configurations on engine performance. Simulations will be performed with the commercial code CONVERGE and computational grids of the order of some millions of cells will require the use of 32-64 cores. The project has one member and 2 jobs are expected to run on daily basis. With an average estimate of 48 cores per run and 2 cases in parallel, the expected amount of core-hrs needed for this project for each quarter is: 48 cores x 24 hrs x 90 days x 2 jobs = 207,000. Considering some queue time, our request is for 380,000 hrs total for the first two quarters. The effort will likely decrease later in FY2017, depending on how much support from CFD the experiments will require. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 480000 Q1: 180000 Q2: 200000 Q3: 60000 Q4: 40000 Justification: Storage requirements: Currently the project folder has 3TB size. I kindly ask to expand the project folder size to 4TB. Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for chargetransport
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Marton Voros Project Name: chargetransport Division: MSD Project title: Charge transport in energy materials from first principles Associated funding: LDRD -- Charge Transport in Nanostructured Materials from ab initio Simulations Other Systems: -- Science: The ultimate goal of this project is to understand and engineer charge transfer processes in materials relevant for energy storage and conversion. In the immediate future, following the research we have started at the end of the previous allocation year, we will continue looking at charge transfer processes in Lithium Manganese Oxide (LMO) batteries. Spinel LMO is a promising cathode material in Li-ion based batteries, however, dissolution of manganese from LMO to the electrolyte limits the cycle life of LMO based batteries. Although it is believed that dissolution of Mn is a result of a disproportionation reaction of nearby Mn ions, the atomistic details of such a process remain elusive. Here, we will be looking at disproportionation in bulk LMO using first principles methods and discuss the structural and electronic properties of LMO before and after disproportionation. Since disproportionation can be imagined as a charge transfer process, our computational progra m may reveal the atomistic reasons behind disproportionation and help propose strategies to eliminate it. Having understood this process in bulk and slab models of LMO, we will turn towards understanding other types of charge transfer processes in LMO and in other oxide materials in general. We will also look at charge transport across interfaces when the cathode is in contact with a simplified model of the electrolyte. In particular, if time permits, we plan to investigate charge transfer in emerging Li-air and layered oxide battery materials as well. Project description: We will be using first principles methods based on density functional theory. In particular, for simulating oxide cathode materials we are planning to use the plane wave code Quantum Espresso (QE). QE can make use of efficient linear algebra (Lapack, BLAS, Scalapack, BLACS) and FFT libraries, if they are available. QE was shown to efficiently scale to a few hundreds of processors in the case of non-hybrid functional calculations. Hybrid functional calculations can scale up to a few thousands of cores. We will plan to use 80% of our allocation on non-hybrid functional calculations and we will use the remaining 20% of the time to do more expensive (but also more accurate) hybrid functional calculations on selected systems. A typical non-hybrid functional calculation will take several hours of wall clock time (up to tens of hours) on a few hundred processors. There is an efficient restart mechanism in QE allowing use to run smaller jobs. This is useful if t he wall-clock time limit does not allow to finish big calculations in one step. To simulate charge transfer processes, we will first identify sites that localize charges in the form of polaron-like carriers. Then, we will use nudged-elastic band and Marcus-theory-like methods to simulate charge transfer between the sites. To simulate the effect of an electrolyte, or solvent, we will be using the recently released continuum-solvation environ code, which is patched into QE. We will also use cluster models to simulate excited state charge transfer processes. Our preliminary tests showed that NWChem is the best suited code at present to simulate charge transfer in the excited state. NWChem was also shown to scale efficiently to a few hundreds of processors. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: As outlined in the project description, both QE with hybrid functionals and NWChem are able to scale up to hundreds of processors efficiently. During last quarter we used 200000 hours to simulate disproportionation in bulk LMO and made several clusters models of LMO with and without disproportionation. Since we are planning to extend that investigation for a year-long project, we estimate we will need 800000 hours for successful project completion. Storage requirements: 2 TB. We will need to, at least temporarily, save wave functions and charge densities to enable efficient restarts of QE calculations. Since these quantities are saved on grids and can be several tens of GBs in size, we estimate we will need about 2 TB of storage. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: MODAL-Azores
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

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: Scott Collis Applicant's institution: ANL Applicant's division: EVS Project Name: MODAL-Azores Project title: Models to Observations: A study of the impact of island flow on observed cloud fraction. Associated funding: LDRD-Prime Other Systems: No other large resources. Science: The project Models to Observations: A Digital Atmospheric Library (MODAL) seeks to create weather scenes and instrument simulators that create synthetic observations from the model data. One application of MODAL, and the application which is the subject of this allocation request, is investigating the impact of landscape on observed cloud properties. ARM collects data from an island site in the Eastern Northern Atlantic (ENA) which it assumes is representative of free ocean conditions. The island the facility is located on, Graciosa island in the Azores, has three Calderas topping out at 400m high. While the flow is generally on-shore and the site is located near the shoreline the impact of the terrain, including cold air damming, have not been investigated. Through use of LCRC systems, modelling expertise and instrument simulators we will perform a modelling study of Azores clouds to see the impact of the island on observed (through the instrument s imulator) cloud properties. Project description: The primary use of this allocation is to run the Weather Research and Forecasting (WRF) model and the Cloud Model 1 (CM1) in Large Eddy Simulation (LES) mode. The model will initially be set up using forcing (atmospheric state) data from the eastern north Atlantic with no landscape. We will determine several atmospheric states (for example: persistent north westerly flow, cold air outbreaks and tropical incursions) and perform multiple simulations (with perturbed initial conditions) and archive the output. An instrument simulator for ARM's Ka-Band Zenith pointing Radar (KaZR) as well as ARM's cloud base measuring instrument (ceilometer) will be run producing synthetic data streams which will be combined to replicate ARM's flagship Actively Remotely Sensed Cloud Layers (ARSCL) product. From the many weather states we will be able to produce a virtual cloud climatology. Following this we will spend some development time implementing terrain into the model (which will require several thousand core hours for trail and error) and re run the above simulations. This will produce two set of statistics with and without the topography of Graciosa island. The bulk of the allocation will be used in running WRF and CM1. Both CM1 and WRF are highly amenable to using many cores and parallelism is achieved by decomposing the model domain horizontally among available processors. There are several options for optimization (for example the use of tiles to further distribute the execution using MPI plus OpenMP) and we will invest some time at the commencement of the project to determine the optimal configuration. Our group has already successfully scaled WRF to more than 512 cores on Blues. For a model configuration of 2x10^7 grid cells, 1 hr WRF-LES simulation requires about 560 core hours The team will consist of Scott Collis, Gökhan Sever, Yan Feng and Virendra Ghate. Industry partnership: Project URL: Requested allocation: 120000 Q1: 20000 Q2: 40000 Q3: 20000 Q4: 40000 Justification: N/A Storage requirements: We have a 320TB store attached to Blues. This will be our primary storage location. 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 GDI_lean_burn
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Riccardo Scarcelli Project Name: GDI_lean_burn Division: ES Project title: Advanced Dilute Combustion in High-Efficiency Gasoline Engines Associated funding: DOE Vehicle Technologies Program Office Other Systems: Science: This project deals with lean and EGR dilute combustion in direct injection gasoline (GDI) engines. It focuses on advanced ignition systems and investigates their effects on combustion stability. Improved combustion stability as well as potential extension of lean and dilute operating limits are going to be the key criteria for the assessment of advanced ignition systems. 3D-CFD simulation plays a key role in carrying out fundamental analysis of the interaction between the ignition source and the local physical and chemical properties during the ignition event and in determining engine operating parameters to fully utilize the potential of each advanced ignition system. Project description: The objective of this project is to develop a numerical methodology for the analysis of combustion stability in a SI engine operating under extreme dilute conditions. From a simulation standpoint, the focus of this project is on two main topics: • Analysis of cycle-to-cycle variations in SI engines, especially under dilute operation • Analysis of the ignition process for conventional as well as alternative ignition systems The sub-tasks for FY 2017 will: 1) continue the evaluation of RANS and LES for combustion stability analysis; 2) Evaluate the effect of the ignition system characteristics on flame development angle and combustion dilution under dilute operation; 3) use experimental data (optical and metal engine) to validate numerical results. Simulations will be performed with the commercial code CONVERGE and computational grids of few million cells will require the use of 32-96 cores depending on the specific approach – RANS or LES – as well as mesh resolution and approach followed. The project will involve two users, with 2-4 cases running on daily basis. With an average estimate of 48 cores per run and 2 cases in parallel, the expected amount of core-hrs needed for this project for each quarter is: 48 cores x 24 hrs x 90 days x 2 jobs = 207,360. Our request is minimum 200,000 core-hrs per quarter. The effort will be evenly distributed within the four quarters. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: Recent scalability test (Sept 2016) performed on Blues provided following results: Simulation of engine single-cylinder – 10 crank angle degrees – RANS 1 node (16 cores) – walltime = 478 sec 2 nodes (32 cores) – walltime = 289 sec  83% 3 nodes (48 cores) – walltime = 229 sec  70% Storage requirements: Current project folder size is 3TB, I would like to request an increase up to 5TB. Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for ignition-plasma
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Anqi Zhang Project Name: ignition-plasma Division: ES Project title: Numerical Investigation of Plasma Fundamentals for Engine Ignition Applications Associated funding: DOE Vehicle Technologies Program Office Other Systems: Science: This project is dedicated to develop comprehensive simulation tools for the complex ignition process involving thermodynamics, chemistry, fluid mechanics, and plasma science. A wide range of ignition technologies have been applied to gasoline engines, including conventional spark, laser ignition, and non-equilibrium plasma ignition, while detailed understanding of energy discharge and ignition fundamentals is still to be pursued. Recent developments in advanced diagnostics have enabled quantitative measurements of plasma and ignition. Thermal energy release and active species formation have been experimentally investigated using x-ray radiography (APS), calorimetry (Sandia), and O-TALIF (Sandia) techniques. This project serves as an effort to leverage the experimental findings with high-fidelity numerical simulations. Different ignition technologies will be characterized in terms of temporal and spatial energy distribution profiles, and the effects of boundary condi tions, fuel properties, and flow motion will be evaluated. Advanced computational capability helps to achieve detailed and predictive simulations of ignition events for future engine developments with improved fuel economy. Project description: There are two major goals for this project: • Establish proper methodology to characterize different ignition systems and assess their effects on engine combustion • Investigate practical solutions to integrate essential physical processes to larger-scale engine simulations Detailed energy deposition method in Eulerian domain has been used and yielded promising results for conventional systems in FY2016. In FY2017, similar numerical approach will be carried on to: 1) improve conventional spark ignition model to account for local flow effects; 2) characterize non-equilibrium plasma discharge against experimental measurements (x-ray radiography and O-TALIF); 3) identify dominate species and reactions induced by non-equilibrium plasma ignition systems; 4) evaluate the effect of electric field; and 5) validate ignition model performance against optical flame kernel measurements. Simulations of this project will be performed using CONVERGE CFD code which features run-time mesh generation that speeds up pre-processing. Paraview together with python scripts will be used for post processing of CFD results. The computational cell count is on the order of one to a few million cells depending on the physical geometries. Currently, there will be only one member user (zhanga) working regularly on this project performing on average 2 jobs daily. A typical job would require 48-96 cores, yielding an estimation of quarterly core-hrs requirement of 64 cores x 24 hrs x 90 days x 2 jobs = 276,480. In addition, a portion of post processing will also be carried on the cluster to save file transfer time. With moderate queuing time taken into account, 225,000 core-hrs per quarter are requested for FY2017 for this project. The efforts will be distributed relatively evenly throughout the year. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 900000 Q1: 225000 Q2: 225000 Q3: 225000 Q4: 225000 Justification: Previous scalability tests performed on Blues have shown acceptable efficiency on up to 4 nodes: Job: Detailed energy deposition for spherical flame development in Eulerian domain (first 80 time steps during which high power energy release occurs): Nodes Wall Time Used (sec) Efficiency 1 node (16 cores) 3613 - 2 nodes (32 cores) 2053 88% 3 nodes (48 cores) 1502 80% 4 nodes (64 cores) 1195 76% Storage requirements: The project currently has 3TB of storage and over 2TB has been used to keep 3D output files. I would like to request to increase the allocation to 4TB to handle the increasing results and new simulation jobs. The analysis and evaluation of the ignition simulation results highly relies on detailed post-processing of 3D numerical results. Thank You, The LCRC Accounts System

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New LCRC report submitted for Brewer_Kinetics
by support＠lcrc.anl.gov 07 Sep '16

07 Sep '16

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

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