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

Re: [allocations-admins] [LCRC Accounts] Project Request: ControlAlgs4CAVs
by John Blaas 07 Jan '16

07 Jan '16

Project created and time granted for Q2. - JB On Wed, Jan 6, 2016 at 2:50 PM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > 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: Jeff Larson > Applicant's institution: ANL > Applicant's division: MCS > Project Name: ControlAlgs4CAVs > Project title: Advanced Control Algorithms for Improving Energy Consumption of Connected and Automated > Vehicles > Associated funding: LDRD > Other Systems: MCS compute nodes > Science: This project will develop computational techniques that incorporate real-time sensor data into control algorithms for calculating where and when platoons should be formed or dissolved. Given that the United State spent $327 billion on net oil imports in 2011 [19], increasing fuel efficiency will significantly contribute to the DOEâ€™s goal of energy independence. While most platooning research has been devoted to small scale studies of single roads, we will study control algorithms for maximizing traffic flow and fuel savings from CAVs throughout a large metropolitan area. Incorporating the new algorithms in a traffic control system will result in a safer and more efficient road network. > Project description: Computational Methods: Initial research will involve using existing numerical routines such as CPLEX or Gurobi to solve integer programs and MINLPs the represent vehicles traveling through different road networks. > > Initial studies on MCS compute nodes indicate that even simple models require considerable computational effort. A small road network with 20 vehicles took 16 hours to rule optimal using all 64 cores on the compute001 node. We will start by seeing if Gurobi can utilize additional resources. > > CPLEX does not support clusters: > goo.gl/nDPBuQ > > Gurobi claims to: > goo.gl/2UknLF > > There are possibly 4 other people who would use the project resources: > Todd Munson and Stefan Wild (MCS) > Vadim Sokolov and Dominik Karbowski (ES) > > I will be the only person using the resources initially. > Industry partnership: > Project URL: > Requested allocation: 36000 > Q1: 0 > Q2: 12000 > Q3: 12000 > Q4: 12000 > Justification: > 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: ControlAlgs4CAV
by accounts＠lcrc.anl.gov 06 Jan '16

06 Jan '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: Jeff Larson Applicant's institution: ANL Applicant's division: MCS Project Name: ControlAlgs4CAV Project title: Advanced Control Algorithms for Improving Energy Consumption of Connected and Automated Vehicles Associated funding: LDRD Other Systems: MCS compute nodes Science: This project will develop computational techniques that incorporate real-time sensor data into control algorithms for calculating where and when platoons should be formed or dissolved. Given that the United State spent $327 billion on net oil imports in 2011 [19], increasing fuel efficiency will significantly contribute to the DOE’s goal of energy independence. While most platooning research has been devoted to small scale studies of single roads, we will study control algorithms for maximizing traffic flow and fuel savings from CAVs throughout a large metropolitan area. Incorporating the new algorithms in a traffic control system will result in a safer and more efficient road network. Project description: Computational Methods: Initial research will involve using existing numerical routines such as CPLEX or Gurobi to solve integer programs and MINLPs the represent vehicles traveling through different road networks. Initial studies on MCS compute nodes indicate that even simple models require considerable computational effort. A small road network with 20 vehicles took 16 hours to rule optimal using all 64 cores on the compute001 node. We will start by seeing if Gurobi can utilize additional resources. CPLEX does not support clusters: goo.gl/nDPBuQ Gurobi claims to: goo.gl/2UknLF There are possibly 4 other people who would use the project resources: Todd Munson and Stefan Wild (MCS) Vadim Sokolov and Dominik Karbowski (ES) I will be the only person using the resources initially. Industry partnership: Project URL: Requested allocation: 36000 Q1: 0 Q2: 12000 Q3: 12000 Q4: 12000 Justification: 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: ControlAlgs4CAVs
by accounts＠lcrc.anl.gov 06 Jan '16

06 Jan '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: Jeff Larson Applicant's institution: ANL Applicant's division: MCS Project Name: ControlAlgs4CAVs Project title: Advanced Control Algorithms for Improving Energy Consumption of Connected and Automated Vehicles Associated funding: LDRD Other Systems: MCS compute nodes Science: This project will develop computational techniques that incorporate real-time sensor data into control algorithms for calculating where and when platoons should be formed or dissolved. Given that the United State spent $327 billion on net oil imports in 2011 [19], increasing fuel efficiency will significantly contribute to the DOE’s goal of energy independence. While most platooning research has been devoted to small scale studies of single roads, we will study control algorithms for maximizing traffic flow and fuel savings from CAVs throughout a large metropolitan area. Incorporating the new algorithms in a traffic control system will result in a safer and more efficient road network. Project description: Computational Methods: Initial research will involve using existing numerical routines such as CPLEX or Gurobi to solve integer programs and MINLPs the represent vehicles traveling through different road networks. Initial studies on MCS compute nodes indicate that even simple models require considerable computational effort. A small road network with 20 vehicles took 16 hours to rule optimal using all 64 cores on the compute001 node. We will start by seeing if Gurobi can utilize additional resources. CPLEX does not support clusters: goo.gl/nDPBuQ Gurobi claims to: goo.gl/2UknLF There are possibly 4 other people who would use the project resources: Todd Munson and Stefan Wild (MCS) Vadim Sokolov and Dominik Karbowski (ES) I will be the only person using the resources initially. Industry partnership: Project URL: Requested allocation: 36000 Q1: 0 Q2: 12000 Q3: 12000 Q4: 12000 Justification: 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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Re: [allocations-admins] Project Allocation Request for Comp_Soft_Catalysts
by Bair, Raymond A. 04 Jan '16

04 Jan '16

Dear Juan, The LCRC Allocations Committee makes most decisions about Q1 and Q2 time in September and Q3 and Q4 time in March. One can request additional time any time, but we would like to sync with the next meeting. Of the 400K additional core-hours requested below, how much of that time is needed before March 31st? 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 1/4/16, 7:03 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: jlopez (Juan Lopez-Encarnacion) > Project: Comp_Soft_Catalysts > Title: Soft Catalysts for Green Chemistry and Energy applications > Description: In the FY2016, the computational plan will continue focus >on exploration the catalytic performance of different type of >Ta-Hydride/POP, and early metals-based/POP catalysts in term of reducing >the energy barriers on the reaction mechanism of two specific chemical >reactions. One of the targeted processes with Ta-Hydride/POP (solid >catalyst) is the mechanism for dissociation of gas-phase N2 on the >presence of H2 gas (i.e., one of the challenging problem in catalysis, >because the high temperature and high pressure required in the current >industrial process for ammonia synthesis from air). In addition, we are >planning to explore early metals based POP catalyst to test hydrogenation >reactions of alkenes to alkanes. Based on our preliminary results, we >expect the Ta-hydride and early metals-based reaction centers embedded on >POP supports to reduce the relevant reaction barriers as compared to >those of the more common supports, e.g., silica or alumina based. The >struc > tural and electronic aspects of reactants, intermediates, transition >states, and products will be explored and characterized using >state-of-the-art density functional theory. > >The number of atoms treated at a time will vary from a few to a few tens >(e.g., in organometallic parents of the single-metal reaction centers and >substrates), from tens to about a hundred (e.g., molecular models of the >POP alone, and intermediates complexes which involve interactions of >substrates with the catalyst). The mechanistic aspects of the reactions >will be evaluated and characterized using >generalized-gradient-approximation and transition state theory as >implemented on NWChem. The requested time is based on estimates performed >on Fusion (see below). The methods used to study the kinetics aspects, >especially; searching of transition state structures (nudge-elastic-band >theory and/or constraint-optimization technique) and normal mode analysis >(harmonic-approximation) of our atomic systems require considerably >computational power/time. The expected number of project members is >three (3) or more. > Current: undetermined amount >Justification: The scaling efficiency on Fusion was tested using the code >SIESTA in the full optimization of the atomic structure and cell volume >of a crystalline porous organic polymer, which contain a total of 584 >atoms: 192 atoms of H (5 numerical basis function per each H), 360 atoms >of C (13 numerical basis function per each C), and 32 atoms of O (13 >numerical basis function per each O) in its unit cell; a total of 6,056 >basis functions. Substantial speed-up is achieved with the increase in >the number of cores: > >Cores Average elapsed time per optimization step (min) >16 4.38 >32 2.70 >64 2.34 >128 1.68 > > Requested: 400000 > >A specific reason has been given: >We need to run many jobs to complete a set of computations for a >publication that we are planning to submit in this month. > >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 Request: CSE-nodes
by accounts＠lcrc.anl.gov 04 Jan '16

04 Jan '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: Ray Bair Applicant's institution: ANL Applicant's division: CSE Project Name: CSE-nodes Project title: Users of CSE purchased nodes Associated funding: Other Systems: Science: See description. Project description: This project provides an easy way for CSE users to get accounts to use the nodes they purchased. It is not currently used to allocate time. Industry partnership: Project URL: Requested allocation: 0 Q1: 0 Q2: 0 Q3: 0 Q4: 0 Justification: 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 04 Jan '16

04 Jan '16

Hello, A change in allocation has been requested: Requester: jlopez (Juan Lopez-Encarnacion) Project: Comp_Soft_Catalysts Title: Soft Catalysts for Green Chemistry and Energy applications Description: In the FY2016, the computational plan will continue focus on exploration the catalytic performance of different type of Ta-Hydride/POP, and early metals-based/POP catalysts in term of reducing the energy barriers on the reaction mechanism of two specific chemical reactions. One of the targeted processes with Ta-Hydride/POP (solid catalyst) is the mechanism for dissociation of gas-phase N2 on the presence of H2 gas (i.e., one of the challenging problem in catalysis, because the high temperature and high pressure required in the current industrial process for ammonia synthesis from air). In addition, we are planning to explore early metals based POP catalyst to test hydrogenation reactions of alkenes to alkanes. Based on our preliminary results, we expect the Ta-hydride and early metals-based reaction centers embedded on POP supports to reduce the relevant reaction barriers as compared to those of the more common supports, e.g., silica or alumina based. The struc tural and electronic aspects of reactants, intermediates, transition states, and products will be explored and characterized using state-of-the-art density functional theory. The number of atoms treated at a time will vary from a few to a few tens (e.g., in organometallic parents of the single-metal reaction centers and substrates), from tens to about a hundred (e.g., molecular models of the POP alone, and intermediates complexes which involve interactions of substrates with the catalyst). The mechanistic aspects of the reactions will be evaluated and characterized using generalized-gradient-approximation and transition state theory as implemented on NWChem. The requested time is based on estimates performed on Fusion (see below). The methods used to study the kinetics aspects, especially; searching of transition state structures (nudge-elastic-band theory and/or constraint-optimization technique) and normal mode analysis (harmonic-approximation) of our atomic systems require considerably computational power/time. The expected number of project members is three (3) or more. Current: undetermined amount Justification: The scaling efficiency on Fusion was tested using the code SIESTA in the full optimization of the atomic structure and cell volume of a crystalline porous organic polymer, which contain a total of 584 atoms: 192 atoms of H (5 numerical basis function per each H), 360 atoms of C (13 numerical basis function per each C), and 32 atoms of O (13 numerical basis function per each O) in its unit cell; a total of 6,056 basis functions. Substantial speed-up is achieved with the increase in the number of cores: Cores Average elapsed time per optimization step (min) 16 4.38 32 2.70 64 2.34 128 1.68 Requested: 400000 A specific reason has been given: We need to run many jobs to complete a set of computations for a publication that we are planning to submit in this month. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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