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

Re: [allocations-admins] [lcrc-support #253251] Request for additional core hours - Denso_simulations
by John Valdes 24 Feb '15

24 Feb '15

On Tue, Feb 24, 2015 at 10:59:35AM -0600, John Valdes wrote: > On Tue, Feb 24, 2015 at 04:38:12PM +0000, Bair, Raymond A. wrote: > > > > I recommend > > that we approve. > > I have no objection. There being no objections, I've now granted this allocation (150K to Denso_simulations good through the remainder of the quarter--now through Mar 31). John

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Fwd: [LCRC Accounts] Project Allocation Request
by John Valdes 24 Feb '15

24 Feb '15

Resending Sibendu's request. John ----- Forwarded message from accounts(a)lcrc.anl.gov ----- Date: Fri, 20 Feb 2015 17:28:40 -0600 From: accounts(a)lcrc.anl.gov To: allocations-admins(a)lcrc.anl.gov Subject: [allocations-admins] [LCRC Accounts] Project Allocation Request Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Hello, A change in allocation has been requested: Requester: ssom (Sibendu Som) Project: biodiesel-combustion Title: Computation Fluid Dynamics Modeling of Petrodiesel and Biodiesel Description: The project is dived in two parts: In the first part, engine processes will be modeled using petrodiesel. The spray data obtained from Advanced Photo Source at Argonne and single-cylinder engine performance and emission data from CAT cell will be used to further develop and validate spray and combustion models in CONVERGE and perform parametric studies. The major motivation is to develop more predictive and robust sub-models for capturing diesel engine processes. In the second part, fundamental studies will be performed to establish flame stabilization and lift-off characteristics of biodiesel using CONVERGE. A new surrogate (consisting of methyl decanoate, methyl 9 decenoate, n-heptane) fuel will be used for modeling the combustion characteristics of biodiesel. Comparison will be performed between inner nozzle flow, non-evaporating and evaporating spray, combustion characteristics, engine performance and emission characteristics of biodiesel and petrodiesel. B iodiesel fuel obtained from different feedstocks such as Soy, Cuphea, Rape-seed will be modeled. Blends of biodiesel with diesel fuel will also be simulated. Current: undetermined amount Justification: Requested: 150000 A specific reason has been given: we have been running several large LES calculations that were previously not planned. There are going into a paper for which the deadline is mid-April. It will be great if we can get the additional allocation. Thanks. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins ----- End forwarded message -----

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Re: [allocations-admins] [lcrc-support #253251] Request for additional core hours - Denso_simulations
by John Valdes 24 Feb '15

24 Feb '15

On Tue, Feb 24, 2015 at 04:38:12PM +0000, Bair, Raymond A. wrote: > To use 150K hours by 3/31, one would need to average 11 nodes 24x7. > Looking at the usage of Fusion, the time is available. So I recommend > that we approve. I have no objection. FYI, looks like there last runs have almost all been on 12 nodes or greater: User Transaction Amount (hrs) #Cores Date -------- -------------------- ------------ ------ ------------------- ksaha 2158051.fmgt2 17160.53 256 2015-01-16 16:30:50 ksaha 2161560.fmgt2 1213.07 96 2015-02-06 11:27:21 ksaha 2161925.fmgt2 1224.93 96 2015-02-09 10:54:26 ksaha 2161926.fmgt2 1241.39 96 2015-02-09 10:58:31 ksaha 2161928.fmgt2 3.25 96 2015-02-09 11:08:39 ksaha 2161929.fmgt2 1247.55 96 2015-02-09 11:12:33 ksaha 2161930.fmgt2 1264.83 96 2015-02-09 11:15:10 ksaha 2163742.fmgt2 1198.59 96 2015-02-18 19:01:14 ksaha 2163739.fmgt2 799.98 16 2015-02-18 23:23:18 John

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Re: [allocations-admins] [lcrc-support #253251] Request for additional core hours - Denso_simulations
by Bair, Raymond A. 24 Feb '15

24 Feb '15

To use 150K hours by 3/31, one would need to average 11 nodes 24x7. Looking at the usage of Fusion, the time is available. So I recommend that we approve. Ray ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751 On 2/23/15, 10:52 PM, "Saha, Kaushik" <ksaha(a)anl.gov> wrote: >Dear Dr. Bair, > >We need to run quite a few expensive simulations involving full engine >geometry, complex engine cylinder head along with detailed combustion >analysis. After discussion with our funding agency and within our >simulation group we estimated that we would need 150 k core hours to >finish the cases and submit results by end of March. > >So far we have been mainly doing sector (part of the engine geometry) for >our numerical investigation. As a result future simulation with full >engine geometry will be comparatively more resource hungry. The required >additional core hours will facilitate us to accomplish our goals in a >timely manner. > >Thanks and regards, > >Kaushik > >-----Original Message----- >From: Bair, Raymond A. >Sent: Monday, February 23, 2015 4:55 PM >To: support(a)lcrc.anl.gov; Saha, Kaushik >Cc: Som, Sibendu >Subject: Re: [lcrc-support #253251] Request for additional core hours > >Dear Saha, > >The current allocation quarter ends on March 31st, and your project will >receive more time on April 1st. Between now and March 31st, how much >time is needed? > >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 2/23/15, 4:50 PM, "Saha, Kaushik" <ksaha(a)anl.gov> wrote: > >>Hi, >> >>This is Kaushik Saha, a postdoc working at Energy Systems Division of >>ANL. My project Denso_simulations has approximately 14841 core hours >>left. Very soon I will run out of core hours. We have a deadline by the >>end of March 2015. We are planning to run full engine geometry >>simulations along with extensive combustion analysis on the Fusion >>cluster. This would require considerable amount of core hours. >> >>At this stage we urgently require additional 150 k core hours for the >>Denso_simulations project. If these core hours can be granted at >>earliest convenience, that would facilitate us to achieve our goals for >>the project with Denso. >> >>Thanks and regards, >> >>Kaushik Saha >>C-280C >>Bldg. 362 >>2-3738 >> >> > >

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 23 Feb '15

23 Feb '15

Hello, A change in allocation has been requested: Requester: ksaha (Kaushik Saha) Project: Denso_simulations Title: Numerical Investigation of Effectiveness of Enriched Nitrogen and Oxygen Using Air Separation Membranes for Internal Combustion Engines Description: With the use of parallel processing and highly-scalable CFD solvers, industry and scientific community have made remarkable progress towards the development of modern engine technologies. Argonne National Laboratory has demonstrated ASM technology on various engine platforms ranging from a passenger car to a locomotive research engine. It also has a suite of patents using this technology. In order to expand the benefits of ASMs by utilizing both enriched streams sequentially in a combustion cycle, we propose to explore new combustion concepts by partnering with DENSO. The objective of this project is to develop an intake system for an engine which can, through an innovative design, utilize both the nitrogen-rich and oxygen-rich streams produced by an ASM. To this end, high performance computing (HPC) resources, engine testing facilities, and staff expertise will be used from Argonne. Activities will include: Model development using CONVERGE to study the oxygen and nitrogen rich pockets within an engine combustion chamber, flow characteristics, gas introduction methods and evaluating optimal conditions/settings for best engine performance. The CFD team for engine research at Argonne has been in the forefront of nozzle flow, spray, and combustion research for the last 5 years. They work directly with the software developers to enhance the codes used to model flow and combustion in engines using supercomputer and HPC clusters to solve complex problems in short order. Full 360˚ computational geometry needs to be considered for these proof-of-concept simulations. Zone wise initializations will be done by putting Oxygen at the core and Nitrogen as the surrounding layer. At the initial stage closed cycle and non-combusting simulations will be performed to understand the diffusion process under the influence of piston movement and get estimates of diffusion time-scales for various parametric cases. With more understanding of the diffusion processes, simulations will involve fuel injection and combustion with the focus on evaluating NOx emission reduction and combustion efficiency (considering minimization of wall hea t transfer losses etc.). Since the focus is to identify optimum settings on the gas cloud distribution, several parametric simulations will be performed. Some of these envisaged parametric investigations are noted below: (1) the influence of the swirl induced flow on the gas cloud distribution will be investigated, (2) the influence of engine speed on the results will be investigated since at low speeds due to high residence times, the cloud distribution is expected to be homogeneous while at high engine speeds due to low residence times the cloud distribution may be very heterogeneous, (3) the influence of injection timing and location of O2 on the overall gas cloud distribution will be investigated, (4) Although the conceptual design shows a flat piston head, the influence of a shaped bowl on the gas cloud distribution will be investigated, (5) since diffusion of gases may be governed by temperature gradients also, the influence of heated and cooled gas injections on the gas cloud formation will b e investigated. Overall, it is expected that more than 100 simulations will be performed based on a design of experiments (DoE) approach and the results will be documented. For combustion cases, several design constraints with regards to the location of a diesel fuel injector on the cylinder head and the N2 and O2 ports etc. will need to be optimized. The specific methods used for the multi-phase, reacting flow simulations with moving boundaries will include: 1) Finite volume schemes 2) RANS turbulence models 3) CONVERGE software is being used - 2 base and unlimited child licenses available Current: undetermined amount Justification: more than 70% scaling up to 128 processors Requested: 150000 A specific reason has been given: My project Denso_simulations has approximately 14841 core hours left. Very soon I will run out of core hours. We have a deadline by the end of March 2015. We are planning to run full engine geometry simulations along with extensive combustion analysis on the Fusion cluster. This would require considerable amount of core hours. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Valdes 20 Feb '15

20 Feb '15

Approved and granted! John On Fri, Feb 20, 2015 at 06:58:48PM -0600, accounts(a)lcrc.anl.gov wrote: > Hello, > > A change in allocation has been requested: > > Requester: valdes (John Valdes) > Project: lcrc-app-engr > Title: LCRC Application Engineer support work > Description: This project will be used by the LCRC application engineers to do support work for users of the LCRC cluster. This support might be in the form of installation and debugging of both LCRC core and user applications, benchmarking and performance analysis, user startup help, etc. > > Current: undetermined amount > Justification: > > Requested: 24000 > > A specific reason has been given: > We've used up all 24K we had requested for the FY, primarily testing the correctness and scalability of code installed for LCRC users. We're requesting another 24K for the remainder of the FY. > > This needs to be approved and the final allocation amount decided upon. > > Thank You, > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 20 Feb '15

20 Feb '15

Hello, A change in allocation has been requested: Requester: valdes (John Valdes) Project: lcrc-app-engr Title: LCRC Application Engineer support work Description: This project will be used by the LCRC application engineers to do support work for users of the LCRC cluster. This support might be in the form of installation and debugging of both LCRC core and user applications, benchmarking and performance analysis, user startup help, etc. Current: undetermined amount Justification: Requested: 24000 A specific reason has been given: We've used up all 24K we had requested for the FY, primarily testing the correctness and scalability of code installed for LCRC users. We're requesting another 24K for the remainder of the FY. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: SprayFlame-LES
by accounts＠lcrc.anl.gov 20 Feb '15

20 Feb '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: Yuanjiang Pei Applicant's institution: ANL Applicant's division: ES Project Name: SprayFlame-LES Project title: Development of sub-grid turbulent combustion models for LES under engine conditions Associated funding: Strategic Initiative LDRD project, NSF-DOE project Other Systems: Science: Vehicles powered by internal combustion engines (ICEs), operating on a variety of conventional and alternate fuels, are expected to remain as the primary mode of transportation in the foreseeable future worldwide. To assist the design of new combustion regimes, to reduce emission and improve efficiency, it is readily recognized that high-fidelity simulations coupled with advanced combustion models that consider turbulent-chemistry-interaction (TCI), together with detailed chemistry, are necessary for improved accuracy of predictions. However, the importance of the role of TCI has not been systematically explored, especially in the context of high-fidelity large eddy simulation (LES) under engine conditions. The primary objective of the proposed research is to examine the role of TCI when coupled with LES under engine conditions and to develop turbulent combustion models which are universally applicable to mixed regimes of combustion, including premix ed and non-premixed flames with local ignition and extinction. This objective will be achieved through a collaborative effort by combining computational flame diagnostics, turbulence modeling, direct numerical simulation (DNS), LES and Reynolds-averaged Navier-Stokes (RANS). The model development will be primarily based on chemical explosive mode analysis that can rigorously detect limit flame phenomena and elementary flamelets. Project description: With the advent of parallelization techniques and highly-scalable CFD solvers, LES is becoming an increasingly practical technique for modeling turbulent flames in internal combustion engines. Recently it has been shown by Argonne that LES can provide good qualitative and quantitative comparisons to instantaneous engine spray measurements since it directly resolves the large scales in the flow field. However, the systematic study of different combustion models and the role of TCI when coupled with LES at reactive engine conditions has not been explored. LES with different levels of advanced combustion models will be validated against DNS and experimental data in this computational study. High-fidelity detailed combustion model based LES methodology has not yet been applied to simulations under diesel engine conditions. Demonstration of the role of advanced combustion models under real engine simulation is challenging due the need to resolve finer flow structures (to eliminate or minimize the artificial TCI effect due to coarse mesh resolution) across larger volumes which may result in high computational costs. This project will address these challenges by using advanced load-balancing algorithms (such as METIS), reduced chemical kinetic models for combustion (ensuring that the fidelity of the model is very high under the operating conditions), multi-zone combustion model, HPC resources to ensure lower wall-clock times, adaptive mesh resolution technique to add cells in desired locations of high temperature, species, and velocity gradients. The key will be to address the role of TCI under engine conditions and develop a universal combustion model for mixed-mod e combustion. The collaboration between Argonne, University of Connecticut (UCONN) and Sandia National Laboratory (Sandia) will bridge the fundamental research with the industrial needs: 1. LES turbulence model coupled with a delta-function combustion model will be further examined with a 54 species skeletal mechanism. The mesh resolution is expected to be lower than 30 microns, which will be the first-ever diesel spray flame simulations with such high spatial resolution. 2. LES turbulence model coupled with a flamelet generated manifold (FGM) combustion model will be explored and compared to the delta-function combustion model. 3. Finally, a universal combustion model that considers TCI and is applicable to both premixed and non-premixed modes will be examined in the context of both RANS and LES contexts. 4. LES calculations will also be performed to provide boundary conditions for DNS calculations to be done at Sandia and UCONN collaborators. These simulations will help us develop “best practices” for computations of interest to the industry as well since the universal combustion model will be applicable for both RANS and LES applications. Industry partnership: The project is between Argonne, UCONN and Sandia. It is expected that the results of the project will not only advance the state-of-the-art in LES combustion calculations but also significantly benefit industry research. Argonne will be performing the algorithm development, simulations, post-processing results, and writing technical reports. Sandia and UCONN will perform DNS study with simplified geometry and boundary conditions from Argonne’s work and provide feedback to Argonne. The models will be implemented in CONVERGE code owned by the software vendor CSI. Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Requested allocation: 3000000 Q1: 0 Q2: 150000 Q3: 1350000 Q4: 1500000 Justification: The CONVERGE code has been extensively used on Fusion and Blues clusters and now it can be scaled up to 5000 cores on Mira and is in the progress towards scaling to a rack of Mira. 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 Allocation Request
by accounts＠lcrc.anl.gov 20 Feb '15

20 Feb '15

Hello, A change in allocation has been requested: Requester: ssom (Sibendu Som) Project: biodiesel-combustion Title: Computation Fluid Dynamics Modeling of Petrodiesel and Biodiesel Description: The project is dived in two parts: In the first part, engine processes will be modeled using petrodiesel. The spray data obtained from Advanced Photo Source at Argonne and single-cylinder engine performance and emission data from CAT cell will be used to further develop and validate spray and combustion models in CONVERGE and perform parametric studies. The major motivation is to develop more predictive and robust sub-models for capturing diesel engine processes. In the second part, fundamental studies will be performed to establish flame stabilization and lift-off characteristics of biodiesel using CONVERGE. A new surrogate (consisting of methyl decanoate, methyl 9 decenoate, n-heptane) fuel will be used for modeling the combustion characteristics of biodiesel. Comparison will be performed between inner nozzle flow, non-evaporating and evaporating spray, combustion characteristics, engine performance and emission characteristics of biodiesel and petrodiesel. B iodiesel fuel obtained from different feedstocks such as Soy, Cuphea, Rape-seed will be modeled. Blends of biodiesel with diesel fuel will also be simulated. Current: undetermined amount Justification: Requested: 150000 A specific reason has been given: we have been running several large LES calculations that were previously not planned. There are going into a paper for which the deadline is mid-April. It will be great if we can get the additional allocation. Thanks. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Valdes 18 Feb '15

18 Feb '15

100K for rest of year On Mon, Feb 16, 2015 at 05:45:52PM -0600, accounts(a)lcrc.anl.gov wrote: > Hello, > > A change in allocation has been requested: > > Requester: landera (Alexander Landera) > Project: udmh_pyrolysis > Title: Pyrolysis of UDMH and other propellants > Description: The project has as its main goal, the description of long range interactions involved in the pyrolysis of Unsymmetrical Di-methylhydrazine (UDMH), and other similar propellants. Further, as a separate goal, we will also obtain branching ratios for the products formed in these pyrolysis reactions. These propellants are used in the propulsion systems of many rocket systems. > It will require the extensive use of the Molpro quantum Mechanical package. Molpro scales well with a small number of processors (16 or less), and for most molpro calculations, this is what we will need. We will also need access to a program called VaReCoF, which allows for the calculation of the flux involved in association reactions. It works by invoking multiple instances of molpro, and the code makes use of MPI and shows a speed-up efficiency of about 60% for up to 96 CPU???s (test performed on a 8 cpu/cores AMD Operton 2354 machine). This provides the efficiency that we need to complete this project successfully. Additionally, these two programs (molpro and VaReCoF) are already installed in both Blues and Fusion. When running VaReCoF, we will be using between 100 and 200 cores at once. > > The reference for the VaReCoF program is as follows: > > VaReCoF (Y. Georgievskii, S.J. Klippenstein, VaReCoF, Sandia National Laboratories and Argonne National Laboratory, 2006). > > Number of project members: 3 > > > > Current: undetermined amount > Justification: > > Requested: 100000 > > A specific reason has been given: > My work is going really well running distributed calculations in order to obtain reaction rates for gas kinetics. However, we are getting ready to expand (as noted in the project title) to other propellants, and will need the extra core hours to cover those associated calculations. > > This needs to be approved and the final allocation amount decided upon. > > Thank You, > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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