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

[LCRC Accounts] Project Request: UrbanCrime
by accounts＠lcrc.anl.gov 10 Apr '15

10 Apr '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: Charles Catlett Applicant's institution: ANL Applicant's division: MCS Project Name: UrbanCrime Project title: Urban Crime and Weather: An Empirical Study Associated funding: Arnold Foundation, LDRD Other Systems: None Science: The project is an empirical analysis of violent crime events and weather data, using clustering and machine learning algorithms to test hypotheses related to the effect of changes in weather on the probability of violent crime events in urban environments. Project description: The project uses Chicago crime data and NOAA weather data, applying various algorithms to the data to determine interrelationships between violent crime events and weather changes. Software is primarily Python and R, and runs out of memory on a desktop system. This project aims to explore how HPC resources could be used to meet the demands of current studies, and to prepare for much larger data sources including (a) crimes from additional cities, and (b) higher resolution weather data. We also will explore how HPC resources can assist in more complex analysis such as including additional data beyond weather (e.g. public transit schedules, census data, etc.) Industry partnership: Project URL: Requested allocation: 5000 Q1: 0 Q2: 0 Q3: 1000 Q4: 4000 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] [LCRC Accounts] Project Request: Brewer_Kinetics
by John Blaas 10 Apr '15

10 Apr '15

Done, the project has been approved and they have been given their allocation of 20000 core hours - JB > Lets approve this. It would help if we can do the administration today > since the company is very eager. > > POC: Wagner > Industry partnership > Basic research > Chemistry > Priority 3 > > Ray

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Re: [allocations-admins] [LCRC Accounts] Project Request: Brewer_Kinetics
by Bair, Raymond A. 10 Apr '15

10 Apr '15

Lets approve this. It would help if we can do the administration today since the company is very eager. POC: Wagner Industry partnership Basic research Chemistry Priority 3 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 4/9/15, 7:45 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: Stephen Klippenstein >Applicant's institution: ANL > Applicant's division: CSE > Project Name: Brewer_Kinetics > Project title: Estimation of Monomer Reactivity Ratios and >Reaction Constants for Polymer Formation using Quantum Mechanics > Associated funding: Brewer Science > Other Systems: TCG cluster (chemical theory group in CSE). >This cluster contains two sets of nodes with 48 nodes in each and >approximately 1500 cores. Me and my group control about 50% of the CPU on >this cluster. > Science: The goal of this project is to teach Brewer how >to use computational chemistry to model the kinetics of polymerization. >We will then collaborate on modeling the polymerization of some materials >of relevance to Brewer. Results from this project will improve the >quality of Brewer Science materials by characterizing polymer properties >and will be validated by polymer synthesis. > Project description: In this project, DFT and ab initio electronic >structure calculations will be used to calculate the reaction rate >constants and monomer reaction ratios for the polymerization of Brewer >materials. The details of this project, include using GAMESS and other >appropriate electronic structure software to optimize monomer and >transition state structures and determine the effects of solvent and >molecular structure on activation energy and improve the quality of >polymer materials. >Target milestones are: >M1: Geometry optimization using electronic structure calculations for >copolymers formed by free radical polymerization >M2: Transition state optimization and intrinsic reaction coordinate >calculations >M3: Investigation of the effect of chain length on activation energy and >frequency factor >M4: Investigation of solvent effects on reactivity ratios using a >continuum solvent model (SMD) > Industry partnership: This project is a collaboration with Brewer >Science. > Project URL: > Requested allocation: 35000 > Q1: 0 > Q2: 0 > Q3: 15000 > Q4: 20000 > Justification: > Storage requirements: 1 TB is sufficient > > >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 >_______________________________________________ >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: Brewer_Kinetics
by accounts＠lcrc.anl.gov 09 Apr '15

09 Apr '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: Stephen Klippenstein Applicant's institution: ANL Applicant's division: CSE Project Name: Brewer_Kinetics Project title: Estimation of Monomer Reactivity Ratios and Reaction Constants for Polymer Formation using Quantum Mechanics Associated funding: Brewer Science Other Systems: TCG cluster (chemical theory group in CSE). This cluster contains two sets of nodes with 48 nodes in each and approximately 1500 cores. Me and my group control about 50% of the CPU on this cluster. Science: The goal of this project is to teach Brewer how to use computational chemistry to model the kinetics of polymerization. We will then collaborate on modeling the polymerization of some materials of relevance to Brewer. Results from this project will improve the quality of Brewer Science materials by characterizing polymer properties and will be validated by polymer synthesis. Project description: In this project, DFT and ab initio electronic structure calculations will be used to calculate the reaction rate constants and monomer reaction ratios for the polymerization of Brewer materials. The details of this project, include using GAMESS and other appropriate electronic structure software to optimize monomer and transition state structures and determine the effects of solvent and molecular structure on activation energy and improve the quality of polymer materials. Target milestones are: M1: Geometry optimization using electronic structure calculations for copolymers formed by free radical polymerization M2: Transition state optimization and intrinsic reaction coordinate calculations M3: Investigation of the effect of chain length on activation energy and frequency factor M4: Investigation of solvent effects on reactivity ratios using a continuum solvent model (SMD) Industry partnership: This project is a collaboration with Brewer Science. Project URL: Requested allocation: 35000 Q1: 0 Q2: 0 Q3: 15000 Q4: 20000 Justification: Storage requirements: 1 TB is sufficient 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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