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

Re: [allocations-admins] [LCRC Accounts] Project Request: cdft
by John Blaas 20 May '15

20 May '15

Project cdft has been created and granted 100k core hours for the remainder of the year. - JB

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Re: [allocations-admins] [LCRC Accounts] Project Request: cdft
by Bair, Raymond A. 19 May '15

19 May '15

This looks reasonable POC = Pieper ----------------------------------------- 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 5/16/15, 7:35 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: Pengwei Zhao >Applicant's institution: ANL > Applicant's division: PHY > Project Name: cdft > Project title: Covariant density functional theory for nuclei >under extreme conditions > Associated funding: DOE Office of Nuclear Physics > Other Systems: > Science: This project uses Covariant Density Functional >Theory [CDFT] to compute nuclear ground-state and excited-state energies, >radii, electromagnetic transitions, etc. Our goal is a description of the >structure of nuclei under extreme conditions, e.g., extreme spin and/or >isospin. This research places strong emphasis on the explanation of the >data from existing facilities, e.g, ATLAS at Argonne and on planning for >and anticipating the output of future facilities; such as FRIB at >Michigan. > Project description: This project uses Covariant Density Functional >Theory [CDFT] to compute nuclear ground-state and excited-state energies, >radii, electromagnetic transitions, etc. Our goal is a description of the >structure of nuclei under extreme conditions, e.g., extreme spin and/or >isospin. This research places strong emphasis on supporting the >experiments at the existing facilities, e.g, ATLAS at Argonne and on >planning for and anticipating the output of future facilities; such as >FRIB at Michigan state University. > >a) Multi-chirality. We intend to develop the 3D cranking covariant >density functional theory to study the first observed multi-chiral bands >in the high-spin excited states in Ce-133. This research supports the >experiments at ATLAS. We expect to use 30000 core hours for this work. >b) Impact of pairing correlations. We will study the pairing correlation >effects on the orientation of the nuclear spin in rapidly rotating >nuclei. This research supports the experiments at ATLAS. We expect to use >30000 core hours for this work. >c) Exotic deformation. We will search for the exotic deformation in light >nuclei with extremely high spin and isospin. This research supports the >experiments at MSU and also RIKEN. We expect to use 20000 core hours for >this work. >d) Low-lying excited states. We will study the low-lying excited states >for nuclei towards the neutron drip line with beyond density functional >methods. We expect to use 50000 core hours for this work. > >We use MPI for the programs of covariant density functional theory. Some >calculations in this project have already been started on Argonne's >computers. From the former experience, the programs work very efficiently >on parallel processors. > > Industry partnership: > Project URL: > Requested allocation: 100000 > Q1: 0 > Q2: 0 > Q3: 50000 > Q4: 50000 > 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 >_______________________________________________ >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: cdft
by accounts＠lcrc.anl.gov 16 May '15

16 May '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: Pengwei Zhao Applicant's institution: ANL Applicant's division: PHY Project Name: cdft Project title: Covariant density functional theory for nuclei under extreme conditions Associated funding: DOE Office of Nuclear Physics Other Systems: Science: This project uses Covariant Density Functional Theory [CDFT] to compute nuclear ground-state and excited-state energies, radii, electromagnetic transitions, etc. Our goal is a description of the structure of nuclei under extreme conditions, e.g., extreme spin and/or isospin. This research places strong emphasis on the explanation of the data from existing facilities, e.g, ATLAS at Argonne and on planning for and anticipating the output of future facilities; such as FRIB at Michigan. Project description: This project uses Covariant Density Functional Theory [CDFT] to compute nuclear ground-state and excited-state energies, radii, electromagnetic transitions, etc. Our goal is a description of the structure of nuclei under extreme conditions, e.g., extreme spin and/or isospin. This research places strong emphasis on supporting the experiments at the existing facilities, e.g, ATLAS at Argonne and on planning for and anticipating the output of future facilities; such as FRIB at Michigan state University. a) Multi-chirality. We intend to develop the 3D cranking covariant density functional theory to study the first observed multi-chiral bands in the high-spin excited states in Ce-133. This research supports the experiments at ATLAS. We expect to use 30000 core hours for this work. b) Impact of pairing correlations. We will study the pairing correlation effects on the orientation of the nuclear spin in rapidly rotating nuclei. This research supports the experiments at ATLAS. We expect to use 30000 core hours for this work. c) Exotic deformation. We will search for the exotic deformation in light nuclei with extremely high spin and isospin. This research supports the experiments at MSU and also RIKEN. We expect to use 20000 core hours for this work. d) Low-lying excited states. We will study the low-lying excited states for nuclei towards the neutron drip line with beyond density functional methods. We expect to use 50000 core hours for this work. We use MPI for the programs of covariant density functional theory. Some calculations in this project have already been started on Argonne's computers. From the former experience, the programs work very efficiently on parallel processors. Industry partnership: Project URL: Requested allocation: 100000 Q1: 0 Q2: 0 Q3: 50000 Q4: 50000 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: IntelOFI
by John Blaas 13 May '15

13 May '15

This project has been created and 60k core hours granted. I also added venkat to the project. - JB On Thu, May 7, 2015 at 1:32 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 R. Hammond > Applicant's institution: ANL > Applicant's division: LCF > Project Name: IntelOFI > Project title: Intel Open Fabrics Interface exploration > Associated funding: CORAL NRE > Other Systems: Clusters at Intel > Science: Computer Science Research. Study MPI, Charm++, Global Arrays and PGAS on Intel networking hardware and software. > Project description: We would like to collaborate with Argonne, especially ALCF, on the OFI software ecosystem. OFI is an open community standard (http://ofiwg.github.io/libfabric/) driven by Intel, Cisco, Cray and others and is part of the software ecosystem for the Aurora platform. An implementation for PSM and therefore True Scale exists today, and therefore we can study OFI software on the LCRC Blues system. > Industry partnership: Intel is the industry partner. Our primary Argonne contact will be Venkat in ALCF (venkat(a)anl.gov) and we hope to work with both the ALCF performance engineering team and the MPICH group. > Project URL: http://ofiwg.github.io/libfabric/ > Requested allocation: 60000 > Q1: 0 > Q2: 0 > Q3: 10000 > Q4: 50000 > Justification: N/A > Storage requirements: 1 TB is fine > > > 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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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Blaas 08 May '15

08 May '15

Allocation of 240k corehours granted. - JB On Fri, May 8, 2015 at 10:26 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This request has been approved for Fusion. > > 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 5/7/15, 10:37 AM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: > >>Hello, >> >>A change in allocation has been requested: >> >> Requester: iddir (hakim iddir) >> Project: MBM_CEES2 >> Title: Modeling Battery Materials CEES2 >> Description: In this work we will investigate the particles shape for >>non-stoichiometric as well as with dopants. We will perform theoretical >>work based on density functional theory using ³VASP², to simulate the >>equilibrium particle shapes of non-stoichiometric and doped LiMn2O4 >>particles, with the goal being an optimized particle shape that will >>provide both stability and good rate capability. Total energy >>calculations will be performed for different LiMn2O4 stoichiometries and >>compositions, in which Mn will be substituted with other candidate >>transition metals such as Ni, Mo, and Ti. This will require total energy >>calculations of surfaces (slab geometry) as well as corresponding bulk >>compositions. >>A second focus will be on investigation of the effect of the support and >>hence the interface/strain of epitaxial thin films of LiMn2O4 grown on >>single crystals, such as SrTiO3 and MgO for three crystallographic >>orientations (111) (100) and (110). Here we will focus on the interplay >>between Jahn-Teller distortion, Mn dissolution and Strain. >> >> Current: undetermined amount >>Justification: >> >> Requested: 240000 >> >>A specific reason has been given: >>Ab-initio molecular dynamics simulations of LiMn2O4 (111) (LMO) surface >>reconstruction search and LiNi0.5Mn1.5O4 surface relaxations turned out >>to be computationally very demanding. The reconstruction of LiMn2O4, did >>not converge appropriately to a symmetric configuration. I am trying new >>settings to reach for a new lower energy state. Similar issues will be >>expected for doped LMO. >>I am also planning to investigate the interaction between LMO(111) and >>LNMO with the electrolytes. >>I would like to request the additional allocation to be able to continue >>this project. >> >>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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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 08 May '15

08 May '15

This request has been approved for Fusion. 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 5/7/15, 10:37 AM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: iddir (hakim iddir) > Project: MBM_CEES2 > Title: Modeling Battery Materials CEES2 > Description: In this work we will investigate the particles shape for >non-stoichiometric as well as with dopants. We will perform theoretical >work based on density functional theory using ³VASP², to simulate the >equilibrium particle shapes of non-stoichiometric and doped LiMn2O4 >particles, with the goal being an optimized particle shape that will >provide both stability and good rate capability. Total energy >calculations will be performed for different LiMn2O4 stoichiometries and >compositions, in which Mn will be substituted with other candidate >transition metals such as Ni, Mo, and Ti. This will require total energy >calculations of surfaces (slab geometry) as well as corresponding bulk >compositions. >A second focus will be on investigation of the effect of the support and >hence the interface/strain of epitaxial thin films of LiMn2O4 grown on >single crystals, such as SrTiO3 and MgO for three crystallographic >orientations (111) (100) and (110). Here we will focus on the interplay >between Jahn-Teller distortion, Mn dissolution and Strain. > > Current: undetermined amount >Justification: > > Requested: 240000 > >A specific reason has been given: >Ab-initio molecular dynamics simulations of LiMn2O4 (111) (LMO) surface >reconstruction search and LiNi0.5Mn1.5O4 surface relaxations turned out >to be computationally very demanding. The reconstruction of LiMn2O4, did >not converge appropriately to a symmetric configuration. I am trying new >settings to reach for a new lower energy state. Similar issues will be >expected for doped LMO. >I am also planning to investigate the interaction between LMO(111) and >LNMO with the electrolytes. >I would like to request the additional allocation to be able to continue >this project. > >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: IntelOFI
by accounts＠lcrc.anl.gov 07 May '15

07 May '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: Jeff R. Hammond Applicant's institution: ANL Applicant's division: LCF Project Name: IntelOFI Project title: Intel Open Fabrics Interface exploration Associated funding: CORAL NRE Other Systems: Clusters at Intel Science: Computer Science Research. Study MPI, Charm++, Global Arrays and PGAS on Intel networking hardware and software. Project description: We would like to collaborate with Argonne, especially ALCF, on the OFI software ecosystem. OFI is an open community standard (http://ofiwg.github.io/libfabric/) driven by Intel, Cisco, Cray and others and is part of the software ecosystem for the Aurora platform. An implementation for PSM and therefore True Scale exists today, and therefore we can study OFI software on the LCRC Blues system. Industry partnership: Intel is the industry partner. Our primary Argonne contact will be Venkat in ALCF (venkat(a)anl.gov) and we hope to work with both the ALCF performance engineering team and the MPICH group. Project URL: http://ofiwg.github.io/libfabric/ Requested allocation: 60000 Q1: 0 Q2: 0 Q3: 10000 Q4: 50000 Justification: N/A Storage requirements: 1 TB is fine 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 07 May '15

07 May '15

Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: MBM_CEES2 Title: Modeling Battery Materials CEES2 Description: In this work we will investigate the particles shape for non-stoichiometric as well as with dopants. We will perform theoretical work based on density functional theory using “VASP”, to simulate the equilibrium particle shapes of non-stoichiometric and doped LiMn2O4 particles, with the goal being an optimized particle shape that will provide both stability and good rate capability. Total energy calculations will be performed for different LiMn2O4 stoichiometries and compositions, in which Mn will be substituted with other candidate transition metals such as Ni, Mo, and Ti. This will require total energy calculations of surfaces (slab geometry) as well as corresponding bulk compositions. A second focus will be on investigation of the effect of the support and hence the interface/strain of epitaxial thin films of LiMn2O4 grown on single crystals, such as SrTiO3 and MgO for three crystallographic orientations (111) (100) and (110). Here we will focus on the interplay between Jahn-Teller distortion, Mn dissolution and Strain. Current: undetermined amount Justification: Requested: 240000 A specific reason has been given: Ab-initio molecular dynamics simulations of LiMn2O4 (111) (LMO) surface reconstruction search and LiNi0.5Mn1.5O4 surface relaxations turned out to be computationally very demanding. The reconstruction of LiMn2O4, did not converge appropriately to a symmetric configuration. I am trying new settings to reach for a new lower energy state. Similar issues will be expected for doped LMO. I am also planning to investigate the interaction between LMO(111) and LNMO with the electrolytes. I would like to request the additional allocation to be able to continue this project. 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 Blaas 06 May '15

06 May '15

SepCFD has been reactivated and granted the 75K corehours that was requested. - JB

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request SepCFD
by John Blaas 06 May '15

06 May '15

Project has been reactivated and granted the 75K - JB On Wed, May 6, 2015 at 9:11 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > In FY2014 this project had a big allocation but only used 37 core-hours > (out of 450K). That presents a policy Catch-22 Does a project need to > submit a report if it did not do anything? I think not, but their future > allocation may reflect their apparent readiness. Also I suspect that JV > was waiting for their report; but we should not require one. Hence, lets > grant the requested 75K and see if it gets used.

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