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

[LCRC Accounts] Yearly Allocation Request for CAT-engine-modeling
by accounts＠lcrc.anl.gov 11 Sep '15

11 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: CAT-engine-modeling Division: ES, MCS Project title: Simulation of Internal Combustion Engines with High-Performance Computing Tools Associated funding: DOE Office of vehicle technologies, Caterpillar, Inc., Convergent Science Inc. Other Systems: CATERPILLAR Cluster, CONVERGENT Science Cluster, Electro-motive Diesel Cluster Science: This project will use an Eulerian-Lagrangian Computational Fluid Dynamics (CFD) software called CONVERGE to simulate internal combustion (IC) engines using High Performance Computing (HPC). The objective is to develop “best-practices” for performing IC engine CFD simulations using HPC, in the context of multi-cycle and multi-cylinder simulations. Project description: This project is an extension of our work done in FY15 using LCRC resources, which resulted in the development of best-practices and recommendations for performing multi-cycle simulations of a single cylinder of a six-cylinder heavy-duty engine. Several grid resolution and scaling studies were performed to determine the optimum grid resolution to use in-cylinder and in the ports, and number of cores to run these simulations on. The goal for FY16 is to use the LCRC allocation to extend these single-cylinder simulations to multi-cylinder simulations, and simulate all six cylinders concurrently, along with intake and exhaust runners. This would require scaling up the code to run on several hundreds of cores, and we plan to leverage our ongoing efforts in the area of improving the scaling of CONVERGE on thousands of cores on Mira. Multi-cylinder and multi-cycle engine simulations are critical to capture effects such as cylinder-to-cylinder and cycle-to-cycle variations in the combustion process in order to develop strategies and engine designs to simultaneously improve efficiency while reducing emissions. The goal is to develop guidelines for Caterpillar to establish a set of best-practices and a streamlined workflow in terms of running such high-fidelity simulations on their own HPC resources towards supporting their production engine design and development efforts. Industry partnership: The project is a CRADA with Argonne, Convergent Science, and Caterpillar Inc. It is expected that the results of the industry project will not only advance the state-of-the-art in engine simulations but also significantly benefit Caterpillar in terms of modifying their best practices for engine simulations. Argonne will be performing the simulations, post-processing results, and writing technical reports. Convergent Science will be implementing the suggestions from Argonne and CAT for further development of their code for HPC applications. Caterpillar Inc. will provide the geometry to be modeled, give guidance on simulation results, and their internal needs. Project URL: http://verifi.anl.gov/ Current FY Hours Used: undetermined amount New FY Requested allocation: 500000 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 125000 Justification: During the past four years, we have been working in close collaborations with the developers of CONVERGE code to ensure that it scales well both on clusters and super-computers. We have implemented METIS algorithm which enables us to load balance significantly better than the original load balancing in CONVERGE. This was the first step towards enabling CONVERGE code for HPC use. This project was done through the core hours provided by LCRC in collaboration with CAT and CSI researchers. In collaboration with researchers at ALCF (during the past couple of years), we have further performed scaling studies with the code on Mira. Based on implementation of MPI-I/O, advancements in chemistry calculation with a stiffness based load balancing criteria and CFD load balancing, we have been able to show good scaling of the CONVERGE code on Mira on up to 4096 processors for a closed cycle engine simulation with about 10 million cells. These advancements were showcased during the VERIFI workshop in Nov. 2014 and we have published a detailed paper highlighting these changes. The above changes are not only expected to benefit calculations on Mira but also help on computing clusters like Fusion and Blues. More details and paper can be made available on request. Storage requirements: 1 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Lattice-QCD
by accounts＠lcrc.anl.gov 11 Sep '15

11 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: John Blaas Project Name: Lattice-QCD Division: HEP Project title: Lattice simulations of Conformal and Walking Technicolor. Associated funding: DOE Other Systems: NERSC Cray XC30, "Edison" NERSC Cray XT6, "Hopper" NERSC Cluster, "Carver" Current NERSC allocation: 24,000,000 MPP hours TACC cluster, "Stampede" Allocation 5,000,000 core-hours. SDSC cluster, "Comet" Allocation 1,000,000 core-hours. Science: We are using our simulation methods developed for lattice QCD to study extensions of the standard model of High Energy Physics, in which the Higgs sector is strongly interacting, and the Higgs fields are composites. This has become all the more relevant with the discovery of a Higgs-like particle at the LHC at CERN. We are particularly interested in QCD-like theories whose pions play the role of the Higgs field in giving masses to the W and Z weak vector bosons. Such theories are called Technicolor theories. We are particularly interested in Walking Technicolor theories, whose slowly evolving couplings evade some of the technical difficulties associated with the phenomenology of Technicolor and Extended Technicolor theories. Our initial studies are of the thermodynamics of such theories, since these provide a simple way of measuring the scales of confinement and of chiral symmetry breaking. From such simulations, we can determine if confinement and chiral-symmetry breaking survive the continuum limit. In this case, our chosen theory is QCD-like. If not the theory is a conformal field theory. We choose theories which 2-loop perturbation theory suggests have an infrared fixed point and are thus conformal. If chiral symmetry breaks spontaneously before this fixed point is reached, the fixed point is avoided and the theory is ultimately QCD-like. However, the close proximity of the fixed point means that there is a region where the running coupling constant evolves very slowly, i.e. the theory walks. The candidate Walking-Technicolor theory which we are studying is 'scaled up' QCD with 2 colour-sextet quarks. QCD with 2 sextet quarks has just the right number of Goldstone 'pions' (3) to give masses to the Ws and Z. It remains an open question as to whether it has a light Higgs. Because it is difficult to determine the nature of this theory, it is useful to study a closely related theory with known behaviour. We study QCD with 3 sextet quarks which is almost certainly conformal for comparison. We started second project starting this year, namely simulations of Lattice QCD at finite quark-number chemical potential mu, using Complex Langevin methods. This is relevant to the understanding of the phases of nuclear-matter at zero and finite temperature. Cold nuclear matter is found in neutron stars. Hot nuclear matter (quark-gluon matter/plasma) is believed to be produced in relativistic heavy-ion colliders, and was certainly present in the early universe, Since the integrand of the partition function, which describes the quantum dynamics of QCD at finite mu, is complex, standard simulation methods which rely on importance sampling fail, and we turn to complex Langevin simulations. Because these require using a non-compact extension of the gauge group, runaway solutions are common, and these caused earlier use of this method to fail. Recent advances indicate that at least some of these problems were associated with large gauge excursions from well behaved gauge configurations, and can be circumvented by judicious choice of gauge (gauge-cooling) after each field update. To date the results look promising. Project description: We perform simulations to evaluate the functional integrals of QCD-like theories formulated on a discrete space-time lattice, to enable determination of the non-perturbative aspects these theories. These include the properties of these theories at non-zero temperature, including the scales of confinement and chiral symmetry breaking, and such zero temperature properties as spectra (including the Higgs mass), decay constants and the running of the gauge coupling constant. We are particularly interested in those theories where the coupling constant evolves very slowly, since these are candidate 'Walking- Technicolor' theories. Related to these are theories with an infrared fixed point (conformal field theories). Our first goal is to differentiate between these two different types of behaviour for candidate theories. We are performing simulations of QCD-like theories which are models for Walking or Conformal Technicolor. We have been studying theories which are essentially QCD but with colour-sextet rather than colour-triplet quarks. We hope to measure the running of the QCD coupling constant. For 2 or 3 flavours, 2-loop perturbation theory predicts an infrared fixed point. For 2 flavours, it is possible that a chiral condensate forms before this fixed point is reached. If so, the fixed point is avoided, the theory is confining, and chiral symmetry breaks spontaneously. However, there is a region where the coupling constant evolves very slowly. These are the properties required for a walking technicolor theory. Simulations we have performed so far at finite temperature suggest that this theory might be conformal. So far, however, the results are inconclusive. For 3 flavours we know that the theory should be conformal. Simulations at N_t=6 (12^3 X 6 lattice) and N_t=8 (12^3 X 8 lattice), some of which used Fusion, did not yet show evidence of conformality. We are now simulating at N_t=12 (24^3 X 12 lattice). We started these simulations on Blues, and intend to continue them in FY2016 on Blues to enable continuity during the period when Edison at NERSC is unavailable due to a site move. Our sextet quark codes are based on our earlier triplet quark codes and use the RHMC simulation method. The Rational Hybrid Monte Carlo (RHMC) is a stochastic molecular dynamics algorithm. The functional integral of QCD is written as a partition function of a classical field theory evolving in a fictitious time. The determinant of the Dirac operator raised to a fractional power is calculated by introducing bosonic fields (pseudofermions), and sandwiching this Dirac operator raised to minus said fractional power between them. This fractional power of the Dirac operator is approximated to machine accuracy by a rational approximation. After defining this theory on a discrete space-time lattice, the inversions required by the partial-fraction expansion of the rational approximation are performed using Krylov space methods, in particular a multi-shift extension of the conjugate gradient algorithm. A global Metropolis Monte-Carlo accept/reject step applied at the end of each trajectory removes discretization errors introduced by the numerical integration of these stochastic equations of motion. We parallelize the code by assigning a fixed number of adjacent lattice sites to each MPI task. Network bandwidth ultimately limits how small a chunk of the lattice can be assigned to each task. Our 24^3 X 12 runs will be performed on 288 cores (18 nodes) of Blues. A short benchmark run of the 24^3 X 12 codes yielded 667 Gflops or 2.3 Gflops/core. Since we have seen performances of > 3 Gflops/core on machines with similar processors, and > 4 Gflops/node on Edison, we suspect that at least 3 Gflops/core should be achievable on this machine. Since we have nearly exhausted our allocation on Blues, we cannot perform more extensive tests. Scaling tests on Fusion and on Edison at NERSC for numbers of cores from 24 up to 288 cores indicate that the per core performance increases up to 288 cores, which we believe to be related to cache usage. Our new project simulating QCD at finite mu using Complex Langevin with Gauge Cooling is currently running as serial code on several platforms, including Blues, where the little allocation we have remaining does not allow us to run anything else. The Langevin equation method is essentially the limiting case of the above algorithm in its older form (without the rational approximation), when each trajectory involves a single update of the fields. Its extension to the complex manifold merely involves extending the gauge-field manifold from SU(3) to SL(3,C). The main reason that it is serial code is that this project is still in its exploratory phase, meaning that modifications of the algorithm are still possible. Converting to parallel MPI code will not be difficult, since the compute-intensive kernel is almost identical to that of our older QCD codes, as are many other parts of the code. We do, however, expect some performance degradation, since we have been running this code at 64-bit precision, rather than the 32-bit precision of our QCD codes. When we have converted to parallel code, we will cease our serial runs on Blues. While we perform zero-temperature simulations at NERSC, TACC and SDSC, we plan to start finite temperature simulations on Blues, probably starting on 8^3*4 lattices using 16 or 32 cores, and then moving to 12^3*4 and 12^3*6 lattices on 48 and 72 cores respectively. Note that these runs with low-level parallelism are discouraged on the flagship machines at NERSC. Our requested allocation is based on running 2 288-core jobs half of the time for the first 4-months and jobs using a total of 144 cores half the time for the last 8 months. Expected percentage of allocation for serial jobs -- 5%. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 1110000 Q1: 500000 Q2: 350000 Q3: 130000 Q4: 130000 Justification: We have not yet performed a detailed scaling analysis on Blues, however, we have such analyses performed on Fusion as well as Edison at NERSC. For Fusion, for our QCD with sextet quarks code on a 24^3 X 12 lattice running on Fusion we observed the following performances: 24 cores = 45 Gflops = 1.9 Gflops/core 48 cores = 95 Gflops = 2.0 Gflops/core 72 cores = 148 Gflops = 2.1 Gflops/core 96 cores = 220 Gflops = 2.3 Gflops/core 144 cores = 369 Gflops = 2.6 Gflops/core 288 cores = 784 Gflops = 2.7 Gflops/core For the same code and lattice size running on Edison at NERSC we observed the following performances. 24 cores = 62 Gflops = 2.6 Gflops/core 48 cores = 129 Gflops = 2.7 Gflops/core 72 cores = 214 Gflops = 3.0 Gflops/core 96 cores = 330 Gflops = 3.4 Gflops/core 144 cores = 561 Gflops = 3.9 Gflops/core 288 cores = 1219 Gflops = 4.2 Gflops/core We use a custom assignment of tasks to nodes in order to minimize communications. Earlier recoding reduced the number of global reductions in the routines, which use most of the CPU time, by a factor of 2. The new Complex Langevin codes are still serial, but they will be parallelized in the same manner as the RHMC codes. Algorithm changes are under consideration. There is also the possibility that we will prepare an OpenMP version in preparation for running on Cori II at NERSC. Storage requirements: 1 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for cfd_enginemodeling
by accounts＠lcrc.anl.gov 11 Sep '15

11 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: cfd_enginemodeling Division: ES Project title: Computation Fluid Dynamics Modeling of Advanced Engine Concepts Associated funding: DOE – Office of Vehicle Technologies Other Systems: Science: This project will use an Eulerian-Lagrangian Computation Fluid Dynamics (CFD) software called CONVERGE to model an advanced internal combustion engine concepts. Simulations will be performed of one such advanced concept, Gasoline Compression Ignition (GCI), in support of ongoing experimental GCI engine testing and development within the ES division. The goal is to provide insights into the fundamental mixture preparation and combustion processes in the context of GCI to guide experimental engine design and operating strategy, to achieve stable operation over the entire speed-load range of the engine. Project description: This project is an extension of our work done in FY15 using LCRC resources, which resulted in multiple publications and presentations. The work done so far was primarily using a simplified “sector” mesh of the engine. A full 360 degree mesh was also developed and preliminary testing was done using this more detailed CFD mesh as well. Going forward, in FY16, we aim to target more full 360 degree simulations to better capture plume-to-plume interactions within the fuel spray, and also perform open-cycle simulations, by including valves and ports into the mesh. Simulations performed so far have primarily been RANS-based, and we plan to use the FY16 allocation to incorporate more LES-based simulations, which better capture small-scale structures and cyclic variation. The allocation will also be used to complement our ongoing efforts to scale CONVERGE onto several thousands of cores on Mira, to test that enhancements made to the code to improve scaling of engine simulations on Mira also translate well to a typical cluster like Blues. Industry partnership: Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 475000 Q1: 100000 Q2: 125000 Q3: 125000 Q4: 125000 Justification: Storage requirements: 1 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Drude
by accounts＠lcrc.anl.gov 11 Sep '15

11 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: John Blaas Project Name: Drude Division: CNM Project title: Development and validation of new polarizable force field for molecular dynamics Associated funding: LDRD Project Number: 2014-161-N0, "Bridging the Electronic and Atomistic Scales: Force Field Development for Reactive Interfaces from First Principles" (Principal Investigators: Subramanian Sankaranarayanan, Maria Chan, Stephen Gray, Michael Davis, and Benoit Roux). NIH/NIGMS grant R01 GM062342, Computational studies of ion channels" (Principal Investigator: Benoit Roux). NIH/NIGMS grant R01 GM072558, "Polarizable Force Field For Proteins and Lipids" (Principal Investigators: Benoit Roux & Alex MacKerell). Other Systems: BG/P, Anton, Midway (from RCC at UC) Beagle (from CI at UC) Science: The functional form and parameters of a new force field accounting for induced polarization in molecular dynamics simulations must be developed, optimized, and validated for various biomolecular systems. We are interested in ions binding to proteins and ion channels. Project description: Ions play indispensable roles in the structures and functions of biologically important molecules, many biological processes are also found to be ion-specific. Thorough interpretations of such ion-specificity require models that accurately treat electrostatic interactions between ions and their biological environments, which often involve polarization effects at different magnitudes. In the past several years, a significant number of studies have been published in scientific journals investigating the ion-protein interactions. A large portion of these molecular dynamics (MD) simulations are based on force fields using simple-point representations for one atoms or even for the entire chemically/physically importation groups, for example, the CHARMM, OPLS, GROMOS, and the AMBER force fields. Limitations are often seen in MD simulations employing these force fields and cannot be improved by further parameterization. Due to their underlying assumption of the fixed interaction-potential function, these models are not capable of reflecting the polarizable nature of atoms and thus failed in the cases when the polarization effects are prominent. The recent Ba2+ block experiments of Piasta and Miller on KcsA published in 2011 provide the best and most quantitative information available regarding the thermodynamic binding site selectivity. The translocation of the Ba2+ toward the extracellular side is prevented when an ion binds to the ‚Äúexternal lock-in‚Äù site. This external lock-in site, which is in near-equilibrium with the extracellular solution, is highly selective for K+ over Na+. This type of analysis supports a thermodynamic view of selectivity. But interpretation of the experimental results is not straightforward. Piasta and Miller proposed that, when Ba2+ is bound to the site S2 and trying to translocate toward the site S1, the highly selective external lock-in site is the site S1. However, our calculations showed that the proposal of Piasta and Miller is impossible: the site S1 would not be a stable binding position for a monovalent cation when Ba2+ is in site S2. We concluded that the external loc k-in site ought to be the site S0; the site becomes more selective (by ~2.5 kcal/mol) due to the presence of the bound Ba2+ in the site S2. The impetus for project 2.1 is provided by the recent availability of this great data from Piasta and Miller20 and by our own study showing that a multi-ion PMF offers the most rational approach to treat the effect of Ba2+ block. Towards the goal of providing a comprehensive and accurate description for the behaviors of ions interacting with macromolecule, in the next allocation cycle, we will focus on improving polarizable ion force fields based on the classical Drude oscillator models. The Drude polarizable force field has been implemented in the program NAMD. It runs efficiently, at a computational cost comparable to that of non-polarizable force fields (slower only by a factor of about 1.4). This study will provide a systematic protocol by employing a wide range of target data. Besides the conventionally employed benchmarks in parameterization such as the gas-phase ion-small molecular cluster interactions and the experimental measured condensed-phase properties, the proposed study will also incorporate QM binding energy calculations for a wide spectrum of proteins. Specifically, we will improve models for biologically important ions interacting with proteins, including the alkali cation Na+, K+, a lkaline earth metal cations Ca2+, Mg2+, and transition metals Zn2+ and Ba2+. In addition, we hope that the approach employed will help initiating and facilitating a systematical approach for evaluating force field performances, thus allowing scientists resolving the functions and behaviors of ions in biological systems more efficiently and with higher confidence. In the propose study, we will perform MD simulations and QM interaction energy calculations for a large number of ion-binding proteins (10 different proteins for each ion type) and utilize these data as the benchmarks in the parameter optimization process. Allocation on fusion at LCRC of the Argonne National Lab is therefore requested to accomplish this project. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 2000000 Q1: 500000 Q2: 500000 Q3: 500000 Q4: 500000 Justification: We are mainly using NAMD for molecular dynamics simulations with a polarizable force field based on Drude oscillators. This HPC code is well documented and scales very well on all platforms. We also use Gaussian to compute binding energies of ion to proteins sites from a set of configurations previously generated with classical molecular dynamics. On average the configurations used in Gaussian have 50-100 atoms, so the QM calculations are substantial. While the computations are extensive, Gaussian runs well on fusion and it well optimized. Storage requirements: 1 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for FOA_dual_fuel
by accounts＠lcrc.anl.gov 11 Sep '15

11 Sep '15

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 identified minimum mesh requirements for a fair representation of the gaseous jet (by comparison with x-ray radiography data) and provided guidelines on how to improve the agreement between modeling and experiments. >From now on, the project will follow two parallel paths: 1) DI of NG will be implemented on a single-cylinder engine and mixture formation and combustion under dual-fuel operation will be investigated to provide useful input for subsequent optimization of the engine hardware, and 2) Improvements in the accuracy of numerical results with respect x-ray data will be pursued especially in the near-injector region where the flow is under-expanded and supersonic. In fact, it is well known that this is the critical domain for CFD predictions of high-pressure gaseous jets. 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 32-128 cores depending on the specific test case – whether cylindrical chamber or actual engine – and on the mesh resolution. The project has two members (scarcell and barlo) working full-time on it, with 2-4 cases running regularly. With an average estimate of 48 cores per run and 3 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 3 jobs = 311,040. Considering some queue time, our request is for 450,000 hrs total for the first two quarters, when the project will have the largest effort. The effort will slightly decrease in Q3 and Q4. Industry partnership: This project is supported by 2 of the 3 most important US automotive OEMs, i.e. Ford Motor Company and Fiat Chrysler Automobile Group under a CRADA. Therefore this project has high potential of impact on industry development. Nevertheless, it is still mostly a DOE funded project through FOA, therefore data is still of public domain and can be published. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 700000 Q1: 225000 Q2: 200000 Q3: 150000 Q4: 125000 Justification: Recent scalability test (Sept 2015) performed on Blues provided following results: Case 2: Simulation of gas jet from outward opening pintle. Mesh size = 5,000,000 cells 1 node (16 cores) – walltime = 60min 2 node (32 cores) – walltime = 35min 30sec  84% 3 node (48 cores) – walltime = 26min 50sec  75% Storage requirements: Currently the project folder has 1TB size. Due to recent increased number of people working on the project and expected increase of data for FY 2016 we kindly ask to expand the project folder size to 3TB. Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for GDI_lean_burn
by accounts＠lcrc.anl.gov 11 Sep '15

11 Sep '15

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 2016 will: 1) continue the evaluation of RANS and LES for combustion stability analysis; 2) carry out detailed description of the physics involved during spark discharge, laser breakdown, and transient plasma ignition; 3) optimize the geometry of the ignition systems to maximize the engine thermal efficiency; 4) use experimental data (x-ray radiography) to provide input for the ignition model development; 5) 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 32-128 cores depending on the specific test case – ignition study or combustion vessel or actual engine - as well as mesh resolution and approach followed. The project involves two members (scarcell and zhanga) working full-time on it, with 2-4 cases running regularly. With an average estimate of 48 cores per run and 3 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 3 jobs = 311,040. Considering some queue time. Our request is minimum 225,000 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: 900000 Q1: 225000 Q2: 225000 Q3: 225000 Q4: 225000 Justification: Recent scalability test (Sept 2015) performed on Blues provided following results: Case 1: Ignition studies on Spherical Flame – 80 time steps 1 node (16 cores) – walltime = 3613 sec 2 node (32 cores) – walltime = 2053 sec  88% 3 node (48 cores) – walltime = 1502 sec  80% 4 node (64 cores) – walltime = 1195 sec  76% Case 2: Simulation of ignition in a Combustion Vessel – 130 time steps 1 node (16 cores) – walltime = 3613 sec 2 node (32 cores) – walltime = 2170 sec  83% 3 node (48 cores) – walltime = 1650 sec  73% Storage requirements: Current project folder size is 3TB, we would like to request an increase up to 4TB due to increased amount of work and data in FY2016. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Yearly Allocation Request for Test
by Bair, Raymond A. 11 Sep '15

11 Sep '15

OK, lets do it for him. Ray On 9/10/15, 9:37 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of John Blaas" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of wilshire(a)mcs.anl.gov> wrote: >Just did this with the two addons Donald mentioned and it went through >without a hitch. > >Something must be really borked with the way he has things setup in >his browser. In any case we should probably tell him to just submit >the renewal in plaintext and I'll go in and add the information for >him. Given that he mentioned that he has never been able to get it to >work I have a feeling JV has always just entered it in by hand. > >- JB > > >On Thu, Sep 10, 2015 at 9:34 PM, accounts(a)lcrc.anl.gov ><accounts(a)lcrc.anl.gov> wrote: >> Hello, >> >> A yearly allocation for the LCRC cluster has been requested with the >> following updated information: >> >> Submitter/PI: John Blaas >> Project Name: Test >> Division: CLS >> Project title: Test >> Associated funding: Me >> Other Systems: Fusion >> Science: Test >> Project description: testing with adblock and noscript turned on >> Industry partnership: test >> Project URL: >> Current FY Hours Used: undetermined amount >> >> New FY Requested allocation: 16000 >> Q1: 4000 >> Q2: 4000 >> Q3: 4000 >> Q4: 4000 >> >> Justification: >> Storage requirements: None >> >> 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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Re: [allocations-admins] [LCRC Accounts] Yearly Allocation Request for Test
by John Blaas 10 Sep '15

10 Sep '15

Just did this with the two addons Donald mentioned and it went through without a hitch. Something must be really borked with the way he has things setup in his browser. In any case we should probably tell him to just submit the renewal in plaintext and I'll go in and add the information for him. Given that he mentioned that he has never been able to get it to work I have a feeling JV has always just entered it in by hand. - JB On Thu, Sep 10, 2015 at 9:34 PM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A yearly allocation for the LCRC cluster has been requested with the > following updated information: > > Submitter/PI: John Blaas > Project Name: Test > Division: CLS > Project title: Test > Associated funding: Me > Other Systems: Fusion > Science: Test > Project description: testing with adblock and noscript turned on > Industry partnership: test > Project URL: > Current FY Hours Used: undetermined amount > > New FY Requested allocation: 16000 > Q1: 4000 > Q2: 4000 > Q3: 4000 > Q4: 4000 > > Justification: > Storage requirements: None > > Thank You, > > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Yearly Allocation Request for Test
by accounts＠lcrc.anl.gov 10 Sep '15

10 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: John Blaas Project Name: Test Division: CLS Project title: Test Associated funding: Me Other Systems: Fusion Science: Test Project description: testing with adblock and noscript turned on Industry partnership: test Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 16000 Q1: 4000 Q2: 4000 Q3: 4000 Q4: 4000 Justification: Storage requirements: None Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for UQCLM
by accounts＠lcrc.anl.gov 10 Sep '15

10 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Emil M Constantinescu Project Name: UQCLM Division: MCS Project title: Uncertainty Quantification for Land Model in Climate Science Associated funding: Climate Science for a Sustainable Energy Future; PI: Emil Constantinescu; site PI: Ian Foster Other Systems: Science: In this project we study uncertainty quantification (UQ) methods applied to Community Land Model (CLM). CLM is the land model for the Community Earth System Model (CESM) and the Community Atmosphere Model (CAM). It consists of several sets of large and nonlinear complex systems. We aim to develop intrusive uncertainty quantification methods and to demonstrate their computational advantage over a differentiated version of CLM with automatic differentiation (OpenAD) which will open the way for gradient-based optimization for calibration in land testbed. Project description: Wind and solar power are becoming worldwide a significant component of the power generation portfolio. In the U.S. an adoption level of 20% wind power is expected by the year 2030. Such a large-scale adoption casts many challenges to the operation of the electrical power grid because wind power is highly intermittent and difficult to predict. In particular, unit commitment (UC) and energy dispatch (ED) operations are of great importance because of their strong economic impact. >From an operational point of view, we ask how suitable are the forecast capabilities of state-of-the-art numerical weather prediction (NWP) models for the management of energy systems and power grids? This is an important question because NWP models are expected to be used to make real-time operational decisions with important economic implications. To this end, we analyze and develop simulation codes that form the dynamical core of NWP models at the interaction with wind turbines. Industry partnership: Project URL: http://www.mcs.anl.gov/~emconsta/Projects_CSSEF.php Current FY Hours Used: undetermined amount New FY Requested allocation: 325000 Q1: 50000 Q2: 75000 Q3: 100000 Q4: 100000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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