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

New LCRC report submitted for SHARP_ARC
by support＠lcrc.anl.gov 15 Oct '15

15 Oct '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=SHARP_ARC

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New LCRC report submitted for SHARP_ARC
by support＠lcrc.anl.gov 15 Oct '15

15 Oct '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=SHARP_ARC

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[LCRC Accounts] Project Request: Brewer_CNT
by accounts＠lcrc.anl.gov 15 Oct '15

15 Oct '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: John J. Low Applicant's institution: ANL Applicant's division: CLS Project Name: Brewer_CNT Project title: Atomistic-based modeling of carbon nanotube-based materials Associated funding: Brewer Science Other Systems: Missouri State University GPU Server Science: Results of this modeling project will help create models for thermal interface materials based on CNTs and compare them with traditional nano-particle materials known for high thermal conductivity. This project involves use of modeling of fundamental thermal conductivity properties of CNTs to better understand such materials working mechanism with different functional groups and their ability to maximize heat spreading. This molecular dynamic simulation study will help establish a correlation between functionalization of CNTs on interfacial resistance, intrinsic tube conductivity, and intrinsic thermal conductivity of CNTs. This MD simulation will also give a basic understanding of the effect of functionalization on thermal performance of CNTs. Such scientific findings will provide valuable information for use of CNTs or CNT-based composites in electronic packaging applications. Project description: Description: Project to work on various aspects of atomistic-based modeling with emphasis on: 1. Modeling of the thermal conductivity of CNT nano composites This segment of the project will focus of identifying the critical parameters that govern the thermal conductivity of the CNT nanocomposites by means of molecular dynamics. 2. Water absorption by carboxylic-functionalized CNTs This segment of the project will identify the varied interaction of water molecules with the CNT assembly which is functionalized by selected fillers to enhance the pi-pi bonding. The modelling will be conducted within the confinement of classical MD simulations. 3. Effect of introducing metal particles on CNT film on moisture sensing This segment of the project will identify the varied interaction of water molecules with the CNT assembly embedded with a selected type of metal particles within the confinement of classical MD simulations. Industry partnership: Non-proprietary project which involves Jim Lamb (U.S. citizen), Corporate Technology Fellows, Brewer Science and Apoorv Negi (Indian citizen), Intern, Brewer Science who is a student with Missouri State University. Brewer Science is collaborating with Dr. Ridwan Sakidja, Prof. Missouri State University, whose student is Apoorv. To begin, this project will be non-proprietary. Will stay non-proprietary at least until the end of this year. We have been using this university's GPU server (thru' this professor and his student) as a collaboration. Project URL: Requested allocation: 50000 Q1: 25000 Q2: 25000 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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Re: [allocations-admins] [LCRC Accounts] Project Request: ATLAS
by Bair, Raymond A. 12 Oct '15

12 Oct '15

This seems like a reasonable request. We could approve the 100K for Q1 and the Committee would make the decision for Q2. 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 10/12/15, 10:36 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 new project on the LCRC cluster has been requested. Please forward >the information on to the LCRC Allocation sub-committee. > > Applicant's name: Thomas LeCompte >Applicant's institution: ANL > Applicant's division: HEP > Project Name: ATLAS > Project title: Using LCRC Resources for Analysis of ATLAS LHC >Data > Associated funding: DOE Office of High Energy Physics > Other Systems: Local cluster, 15 machines 240 cores (2M hours) >ALCF, 60M hours >NERSC, 16M hours > Science: We would like to use Blues for the final >analysis phase - mostly limit setting - for data from the ATLAS >experiment at the Large Hadron Collider. > >ATLAS has published 432 papers since 2009, generating just under 40,000 >citations. About half of these papers are searches for new phenomena >(and would have one or more exclusion curves) and the ANL group plays a >major role in perhaps 20% of those. The scientific impact is quite large. > > > Project description: In general, this kind of limit setting uses >"Toy Monte Carlos" - a model with a given set of parameters is run many >times, the fraction of times the run "looks like the data" is recorded, >and the parameter set accepted or rejected because of this. Then the >next set is tested, and so on. > >We have done similar things before at ALCF, but this code performs well >at the scale of hundreds of ranks, but not thousands: it's really not >optimal for the leadership-class computers. Typically each core will >take one model (and its associated set of parameters) and test its >compatibility with the data. Based on these outcomes, an exclusion curve >is created and ultimately published. > >Based on the LCF experience, we expect a typical "campaign" to be 20 jobs >of 3 hours and 1000 cores, or some variant of this, like 40 jobs of 3 >hours and 500 cores. An allocation of 400,000 hours would be adequate to >do this several times over the course of a year. It is possible that as >we learn to use this, we may come back and request more as we go. In >particular, we are interested in using adaptive meshes to set these >limits. This should be slightly faster than what we are doing, but if it >catches on, we will be doing more of these exclusions. In any event, we >will get back to you if this is over-successful. > > Industry partnership: > Project URL: > Requested allocation: 400000 > Q1: 100000 > Q2: 100000 > Q3: 100000 > Q4: 100000 > Justification: We are under the threshold now, but based on >LCF experience, we expect scaling to this degree. > Storage requirements: 1 TB is fine; if this is not true in the >future, we will be in touch. > > >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: ATLAS
by accounts＠lcrc.anl.gov 12 Oct '15

12 Oct '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: Thomas LeCompte Applicant's institution: ANL Applicant's division: HEP Project Name: ATLAS Project title: Using LCRC Resources for Analysis of ATLAS LHC Data Associated funding: DOE Office of High Energy Physics Other Systems: Local cluster, 15 machines 240 cores (2M hours) ALCF, 60M hours NERSC, 16M hours Science: We would like to use Blues for the final analysis phase - mostly limit setting - for data from the ATLAS experiment at the Large Hadron Collider. ATLAS has published 432 papers since 2009, generating just under 40,000 citations. About half of these papers are searches for new phenomena (and would have one or more exclusion curves) and the ANL group plays a major role in perhaps 20% of those. The scientific impact is quite large. Project description: In general, this kind of limit setting uses "Toy Monte Carlos" - a model with a given set of parameters is run many times, the fraction of times the run "looks like the data" is recorded, and the parameter set accepted or rejected because of this. Then the next set is tested, and so on. We have done similar things before at ALCF, but this code performs well at the scale of hundreds of ranks, but not thousands: it's really not optimal for the leadership-class computers. Typically each core will take one model (and its associated set of parameters) and test its compatibility with the data. Based on these outcomes, an exclusion curve is created and ultimately published. Based on the LCF experience, we expect a typical "campaign" to be 20 jobs of 3 hours and 1000 cores, or some variant of this, like 40 jobs of 3 hours and 500 cores. An allocation of 400,000 hours would be adequate to do this several times over the course of a year. It is possible that as we learn to use this, we may come back and request more as we go. In particular, we are interested in using adaptive meshes to set these limits. This should be slightly faster than what we are doing, but if it catches on, we will be doing more of these exclusions. In any event, we will get back to you if this is over-successful. Industry partnership: Project URL: Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: We are under the threshold now, but based on LCF experience, we expect scaling to this degree. Storage requirements: 1 TB is fine; if this is not true in the future, we will be in touch. 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] FW: change in PI on LCRC proposal
by John Blaas 09 Oct '15

09 Oct '15

I just added Baofu as a PI on DMDOHEMA_1, he will not be able to submit a project report given he was not a PI before the callout for project reports went into effect. Also note that since Ross is a PI on the project he could have added Baofu as a PI himself... - JB On Fri, Oct 9, 2015 at 4:27 PM, Leggett, Ti <tleggett(a)anl.gov> wrote: > > > From: wagner <wagner(a)tcg.anl.gov> > Date: Thursday, October 8, 2015 at 11:43 AM > To: Ti Leggett <tleggett(a)anl.gov> > Cc: "Wagner, Albert F." <wagner(a)anl.gov>, "Ellis, Ross J." <rellis(a)anl.gov>, > Baofu Qiao <qiaobf(a)gmail.com> > Subject: change in PI on LCRC proposal > > Ti, > > After the LCRC Allocation Committee meeting, I asked you to change a PI on > one of the projects (Comp_Nanocatalysis) that I am POC for. Now I would > also like another PI change. Ross Ellis (cc'ed on this email) is the PI on > DMDOHEMA_1. However CSE staff member Baofu Qiao (cc'ed on this email) is > doing all the calculations and is also PI on several other related LCRC > grants. All three of us would like Baofu to be the PI on DMDOHEMA. At the > most recent allocation committee meeting, a renewal for DMDOHEMA_1 had not > been filed in a timely manner. The three of us have discussed this and > believe that this switch in PIs will better ensure timely filings of > renewals and progress reports. > > If there is some formal request procedure for this PI change that Ross and > Baofu have to fill out, please let us know. > > Al

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FW: change in PI on LCRC proposal
by Leggett, Ti 09 Oct '15

09 Oct '15

From: wagner <wagner(a)tcg.anl.gov<mailto:[email protected]>> Date: Thursday, October 8, 2015 at 11:43 AM To: Ti Leggett <tleggett(a)anl.gov<mailto:[email protected]>> Cc: "Wagner, Albert F." <wagner(a)anl.gov<mailto:[email protected]>>, "Ellis, Ross J." <rellis(a)anl.gov<mailto:[email protected]>>, Baofu Qiao <qiaobf(a)gmail.com<mailto:[email protected]>> Subject: change in PI on LCRC proposal Ti, After the LCRC Allocation Committee meeting, I asked you to change a PI on one of the projects (Comp_Nanocatalysis) that I am POC for. Now I would also like another PI change. Ross Ellis (cc'ed on this email) is the PI on DMDOHEMA_1. However CSE staff member Baofu Qiao (cc'ed on this email) is doing all the calculations and is also PI on several other related LCRC grants. All three of us would like Baofu to be the PI on DMDOHEMA. At the most recent allocation committee meeting, a renewal for DMDOHEMA_1 had not been filed in a timely manner. The three of us have discussed this and believe that this switch in PIs will better ensure timely filings of renewals and progress reports. If there is some formal request procedure for this PI change that Ross and Baofu have to fill out, please let us know. Al

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New LCRC report submitted for SHARP-RGG
by support＠lcrc.anl.gov 09 Oct '15

09 Oct '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=SHARP-RGG

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Re: [allocations-admins] [LCRC Accounts] Yearly Allocation Request for SHARP_ARC
by Bair, Raymond A. 09 Oct '15

09 Oct '15

Looking at their usage last year, an appropriate Q1 amount seems to be 150K. Then we could add it to the list for Q2 decision at the next meeting. Ray On 10/9/15, 11:07 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 yearly allocation for the LCRC cluster has been requested with the >following updated information: > >Submitter/PI: Yiqi Yu >Project Name: SHARP_ARC >Division: NE, MCS >Project title: Multi-physics Simulation of SFR Core Radial Expansion >with SHARP >Associated funding: DOE-NE Advanced Reactor Concepts >Other Systems: NE Division clusters, MCS Cosmea cluster >Science: Sodium-cooled fast-spectrum nuclear reactors (SFRs), when >compared to water-cooled reactors for commercial electric generation in >the U.S., have demonstrated a superior capability to effectively utilize >nuclear fuel, reduce the radiotoxicity of the associated used fuel, and >reduce the time required to isolate the associated nuclear waste from the >biosphere from many millennia to a couple centuries. Argonne¹s SFR >concepts rely on passive feedbacks for reactor safety. The reactor >should remain safe even during highly unlikely scenarios for long periods >of time without the need for human intervention. By careful design >choices, any disturbance in the reactor operation that causes the nuclear >fuel and coolant to heat up should cause decrease the nuclear fission >reaction rates and cause the reactor to shut itself down. The heat >generated by radionuclide decay can be then be removed by natural >circulation of the coolant. > >One mechanism by which the reactor shuts itself down is radial core >expansion: as the structural support materials heat and expand, the core >grows wider and neutrons tend to leak outside the core rather than being >absorbed by the fuel inside the core. Simulating this phenomenon requires >multi-physics analysis: neutron transport, fluid dynamics and heat >transfer, and structural mechanics. Conventional approaches employ a >multi-step process for integrating these physics, and the fluid and >structural mechanics calculations are conventionally 1-D. > >In FY14,we successfully performed first-of-a-kind simulations with the >SHARP toolkit, including multigroup neutron transport with PROTEUS, >computational fluid dynamics simulations with Nek5000, and finite-element >based structural mechanics with DIABLO. These physics codes were >integrated to predict the reactor¹s response to the deforming geometry. >In FY15, we improved upon our demonstrated modeling capability with >SHARP, and begin to address validation issues. In FY16,We will implant >our new model in SHARP and >apply SHARP for different multi-physics problems. > >Project description: SHARP is a subset project under Nuclear Energy >Advanced Modeling and Simulation (NEAMS), which aims at developing a >versatile tool being developed for integrated multi-physics simulation >capability for the design and analysis of future-generation nuclear power >plants and for modeling the core of a wide variety of reactor types under >various scenarios. For some scenario, it is necessary to perform coupled >neutronic, structural mechanics and thermal-hydraulic calculations, such >as radial core expansion. The primary driver for radial core expansion is >the thermal expansion of the assembly ducts and their contact and >interaction with other assemblies, load pads and restraint rings. The >structures internal to the assembly are usually ignored and are assumed >to slide with regards to the duct. However, CFD simulation requires >considerable computational cost. Applying a porous media model whose >solution requires less computational time to calculate the duct wall > temperature distribution in wire wrap fuel rod assemblies became a >better choice. The code PROTEOUS, Nek5000 and Diablo will be used for the >project. A demonstrational calculation has been performed on LCRC.The >expected number of this project is around 15. >Industry partnership: >Project URL: >http://energy.gov/ne/advanced-modeling-simulation/advanced-nuclear-reactor >s >Current FY Hours Used: undetermined amount > >New FY Requested allocation: 800000 > Q1: 200000 > Q2: 200000 > Q3: 200000 > Q4: 200000 > >Justification: Nek5000 and PROTEOUS-SN used in this project both have >good scalability. PROTEUS-SN¹s parallel methodology permits the efficient >decomposition of the problem by both space and angle, permitting large >problems to run efficiently on hundreds of thousands of cores. PROTEUS-SN >can also be used in serial or on smaller compute clusters (10¹s to 100¹s >of cores) for smaller homogenized problems.Nek5000 can even scale to > >290,000 processors. >Storage requirements: 4 TB would provide convenience, considering the >relatively large number of collaborators working simultaneously. > >Thank You, > >The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for SHARP_ARC
by accounts＠lcrc.anl.gov 09 Oct '15

09 Oct '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Yiqi Yu Project Name: SHARP_ARC Division: NE, MCS Project title: Multi-physics Simulation of SFR Core Radial Expansion with SHARP Associated funding: DOE-NE Advanced Reactor Concepts Other Systems: NE Division clusters, MCS Cosmea cluster Science: Sodium-cooled fast-spectrum nuclear reactors (SFRs), when compared to water-cooled reactors for commercial electric generation in the U.S., have demonstrated a superior capability to effectively utilize nuclear fuel, reduce the radiotoxicity of the associated used fuel, and reduce the time required to isolate the associated nuclear waste from the biosphere from many millennia to a couple centuries. Argonne’s SFR concepts rely on passive feedbacks for reactor safety. The reactor should remain safe even during highly unlikely scenarios for long periods of time without the need for human intervention. By careful design choices, any disturbance in the reactor operation that causes the nuclear fuel and coolant to heat up should cause decrease the nuclear fission reaction rates and cause the reactor to shut itself down. The heat generated by radionuclide decay can be then be removed by natural circulation of the coolant. One mechanism by which the reactor shuts itself down is radial core expansion: as the structural support materials heat and expand, the core grows wider and neutrons tend to leak outside the core rather than being absorbed by the fuel inside the core. Simulating this phenomenon requires multi-physics analysis: neutron transport, fluid dynamics and heat transfer, and structural mechanics. Conventional approaches employ a multi-step process for integrating these physics, and the fluid and structural mechanics calculations are conventionally 1-D. In FY14,we successfully performed first-of-a-kind simulations with the SHARP toolkit, including multigroup neutron transport with PROTEUS, computational fluid dynamics simulations with Nek5000, and finite-element based structural mechanics with DIABLO. These physics codes were integrated to predict the reactor’s response to the deforming geometry. In FY15, we improved upon our demonstrated modeling capability with SHARP, and begin to address validation issues. In FY16,We will implant our new model in SHARP and apply SHARP for different multi-physics problems. Project description: SHARP is a subset project under Nuclear Energy Advanced Modeling and Simulation (NEAMS), which aims at developing a versatile tool being developed for integrated multi-physics simulation capability for the design and analysis of future-generation nuclear power plants and for modeling the core of a wide variety of reactor types under various scenarios. For some scenario, it is necessary to perform coupled neutronic, structural mechanics and thermal-hydraulic calculations, such as radial core expansion. The primary driver for radial core expansion is the thermal expansion of the assembly ducts and their contact and interaction with other assemblies, load pads and restraint rings. The structures internal to the assembly are usually ignored and are assumed to slide with regards to the duct. However, CFD simulation requires considerable computational cost. Applying a porous media model whose solution requires less computational time to calculate the duct wall temperature distribution in wire wrap fuel rod assemblies became a better choice. The code PROTEOUS, Nek5000 and Diablo will be used for the project. A demonstrational calculation has been performed on LCRC.The expected number of this project is around 15. Industry partnership: Project URL: http://energy.gov/ne/advanced-modeling-simulation/advanced-nuclear-reactors Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: Nek5000 and PROTEOUS-SN used in this project both have good scalability. PROTEUS-SN’s parallel methodology permits the efficient decomposition of the problem by both space and angle, permitting large problems to run efficiently on hundreds of thousands of cores. PROTEUS-SN can also be used in serial or on smaller compute clusters (10’s to 100’s of cores) for smaller homogenized problems.Nek5000 can even scale to > 290,000 processors. Storage requirements: 4 TB would provide convenience, considering the relatively large number of collaborators working simultaneously. Thank You, The LCRC Accounts System

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