October 2012 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Yearly Allocation Request from MRSA
by accounts＠lcrc.anl.gov 12 Oct '12

12 Oct '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Mike North Project Name: MRSA Division: DIS Project title: Agent-based Modeling of Methicillin-Resistant Staphylococcus Aureus Epidemiology Associated funding: NIH Other Systems: Science: This project is developing an agent-based model of the spread of methicillin-resistant Staphylococcus aureus throughout Cook County. Each agent represents a person in a synthetic population. The scientific objective is to better understand the epidemiology of the disease transmission. Project description: This is a collaborative National Institutes of Health-funded project being jointly completed with researchers at the University of Chicago. There are two versions of the agent-based model. One version is implemented in Repast Simphony (http://repast.sourceforge.net/repast_simphony.html) The other is implemented using Repast for High Performance Computing (HPC) (http://repast.sourceforge.net/repast_hpc.html) The Repast HPC model is being run on Fusion to prepare results for publications. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 100000 Q1: 25000 Q2: 25000 Q3: 25000 Q4: 25000 Justification: Thank You, The LCRC Accounts System

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New LCRC report submitted for Nek5000
by support＠lcrc.anl.gov 12 Oct '12

12 Oct '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=Nek5000

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 11 Oct '12

11 Oct '12

Brief, but looks OK to me. They did turn in a FY12 report. Ray On 10/11/12 2:05 PM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: north (Mike North) > Project: MRSA > Title: Agent-based Modeling of Methicillin-Resistant >Staphylococcus Aureus Epidemiology > Description: This is a collaborative NIH-funded project being jointly >completed with researchers at the University of Chicago. The project is >proceeding in through multiple phases. The next phase is the >determination of disease transmission parameters using a MATLAB scripts. >The scripts will be run on one to five computers for about 20,000 core >hours each for a total of 100,000 core hours. > >There are two versions of the agent-based model. One version is >implemented in Repast Simphony >(http://repast.sourceforge.net/repast_simphony.html) The other is >implemented using Repast HPC >(http://repast.sourceforge.net/repast_hpc.html) Once the transmission >parameters are determined the Repast HPC version of the model may be run >on Fusion. > Current: undetermined amount >Justification: > > Requested: 100000 > >A specific reason has been given: >100,000 core hours on Fusion are needed to run the Repast HPC model for a >wide range of scenarios. The scenario outputs will be used for >publications. > >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)lists.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 11 Oct '12

11 Oct '12

Hello, A change in allocation has been requested: Requester: north (Mike North) Project: MRSA Title: Agent-based Modeling of Methicillin-Resistant Staphylococcus Aureus Epidemiology Description: This is a collaborative NIH-funded project being jointly completed with researchers at the University of Chicago. The project is proceeding in through multiple phases. The next phase is the determination of disease transmission parameters using a MATLAB scripts. The scripts will be run on one to five computers for about 20,000 core hours each for a total of 100,000 core hours. There are two versions of the agent-based model. One version is implemented in Repast Simphony (http://repast.sourceforge.net/repast_simphony.html) The other is implemented using Repast HPC (http://repast.sourceforge.net/repast_hpc.html) Once the transmission parameters are determined the Repast HPC version of the model may be run on Fusion. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: 100,000 core hours on Fusion are needed to run the Repast HPC model for a wide range of scenarios. The scenario outputs will be used for publications. 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 Request: nano-soft-assembly
by Bair, Raymond A. 10 Oct '12

10 Oct '12

This is the LCRC project for a new strategic LDRD project that I am part of (PSE funding). I also submitted an account request for Juan de Pablo (depablo). He was hired into the joint Institute for Molecular Engineering. His UC appointment is done and the ANL one is in progress. When I requested Juan's account I lazily put it in the support project, but it really needs to be in the soft-nano-assembly project. 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 10/10/12 9:39 AM, "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: Ray Bair >Applicant's institution: ANL > Applicant's division: CLS > Project Name: nano-soft-assembly > Project title: Modeling Self Assembly in Nanostructured Soft >Materials > Associated funding: PSE Strategic LDRD (FY2012-14) > Other Systems: ALCF Discretionary Project > Science: Polymeric and liquid crystal self-assembly have >benefited considerably from theory and simulation; however, metastable, >non-equilibrium morphologies, which are particularly relevant for >applications in energy research, present new challenges. For example, the >morphologies that arise on patterned substrates often represent >non-equilibrium states, where the structure reflects the process of >assembly. Available theoretical and computational approaches for >description of dynamics and eventual end states in directed assembly >processes with entangled polymer blends, block polymers, and liquid >crystalline systems are simply inadequate. We are developing a >fundamental understanding of structure and dynamics during directed >self-assembly in nanostructured, macromolecular and liquid crystalline >materials through the concerted use of theory and simulations, tightly >coupled to experimental validation. > > Project description: Our work targets the molecular and mesoscale >regimes, with resolution ranging from 1 nm to several m, where structured >morphologies emerge from a balance of entropic forces, enthalpic forces, >and interfacial interactions with the environment. Specifically, we will >be developing and testing Theoretically Informed Coarse Grained (TICG) >simulation strategies for study of emergent structures and dynamics in >structured polymers, liquid crystals, and hybrid organic-inorganic >composites. This includes advanced-sampling simulation algorithms for >atomistic or particle-based TICG simulations of nanostructured >self-assembling materials and complex fluids. >The algorithms and code will take advantage of parallel computing >capabilities at both LCRC and ALCF. The proposed theoretical and >computational formalism will be capable of describing dynamic processes. >It will offer a number of attractive features, including the ability to >describe large, fully three-dimensional realizations of the materials of >interest and their dynamics while incorporating entanglements, >hydrodynamic effects, and thermal fluctuations, and it will serve as a >screening and design tool that will allow users to focus on promising >materials combinations, and to interpret large amounts of high throughput >data efficiently. > > > Project URL: > Requested allocation: 300000 > Q1: 75000 > Q2: 75000 > Q3: 75000 > Q4: 75000 > Justification: > > >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)lists.lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Request: nano-soft-assembly
by accounts＠lcrc.anl.gov 10 Oct '12

10 Oct '12

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: CLS Project Name: nano-soft-assembly Project title: Modeling Self Assembly in Nanostructured Soft Materials Associated funding: PSE Strategic LDRD (FY2012-14) Other Systems: ALCF Discretionary Project Science: Polymeric and liquid crystal self-assembly have benefited considerably from theory and simulation; however, metastable, non-equilibrium morphologies, which are particularly relevant for applications in energy research, present new challenges. For example, the morphologies that arise on patterned substrates often represent non-equilibrium states, where the structure reflects the process of assembly. Available theoretical and computational approaches for description of dynamics and eventual end states in directed assembly processes with entangled polymer blends, block polymers, and liquid crystalline systems are simply inadequate. We are developing a fundamental understanding of structure and dynamics during directed self-assembly in nanostructured, macromolecular and liquid crystalline materials through the concerted use of theory and simulations, tightly coupled to experimental validation. Project description: Our work targets the molecular and mesoscale regimes, with resolution ranging from 1 nm to several m, where structured morphologies emerge from a balance of entropic forces, enthalpic forces, and interfacial interactions with the environment. Specifically, we will be developing and testing Theoretically Informed Coarse Grained (TICG) simulation strategies for study of emergent structures and dynamics in structured polymers, liquid crystals, and hybrid organic-inorganic composites. This includes advanced-sampling simulation algorithms for atomistic or particle-based TICG simulations of nanostructured self-assembling materials and complex fluids. The algorithms and code will take advantage of parallel computing capabilities at both LCRC and ALCF. The proposed theoretical and computational formalism will be capable of describing dynamic processes. It will offer a number of attractive features, including the ability to describe large, fully three-dimensional realizations of the materials of interest and their dynamics while incorporating entanglements, hydrodynamic effects, and thermal fluctuations, and it will serve as a screening and design tool that will allow users to focus on promising materials combinations, and to interpret large amounts of high throughput data efficiently. Project URL: Requested allocation: 300000 Q1: 75000 Q2: 75000 Q3: 75000 Q4: 75000 Justification: 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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New LCRC report submitted for DVI_Materials
by support＠lcrc.anl.gov 08 Oct '12

08 Oct '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=DVI_Materials

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New LCRC report submitted for DVI_Materials
by support＠lcrc.anl.gov 08 Oct '12

08 Oct '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=DVI_Materials

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New LCRC report submitted for HPCC
by support＠lcrc.anl.gov 02 Oct '12

02 Oct '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=HPCC

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New LCRC report submitted for foam
by support＠lcrc.anl.gov 30 Sep '12

30 Sep '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=foam

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