July 2014 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] FW: [LCRC Accounts] Project Allocation Request
by John Valdes 15 Jul '14

15 Jul '14

Granted 80K, plus some extra to cover their negative balance. John On Fri, Jul 11, 2014 at 03:20:56PM +0000, Bair, Raymond A. wrote: > > On 7/11/14, 10:00 AM, "Liu, Cong" <congliu(a)anl.gov> wrote: > > >Dear Ray, > > > >In that case, 80,000 hrs would be enough till Sept 30th. > > > >Thanks! > >Cong > > > >________________________________________ > >From: Bair, Raymond A. > >Sent: Thursday, July 10, 2014 5:52 PM > >To: Liu, Cong > >Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation > >Request > > > >Dear Cong Liu, > > > >At this time of year people can request additional computer time to be > >used between now and September 30th. How many core-hours would that be for > >the Bio_catalysis project? In August you will be able to request time for > >FY2015. > > > >Best regards, > > > >Ray Bair > > > > > >On 7/10/14, 5:42 PM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> > >wrote: > > > >>Hello, > >> > >>A change in allocation has been requested: > >> > >> Requester: coliu (Cong Liu) > >> Project: Bio_catalysis > >> > >> Requested: 240000 > >> > >>A specific reason has been given: > >>More allocation is needed to complete this project. VASP calculations of > >>systems that have about 300 atoms are necessary for investigating > >>catalytic C-C coupling reactions by zeolite catalysts. > >>

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 15 Jul '14

15 Jul '14

Hello, A change in allocation has been requested: Requester: valdes (John Valdes) Project: lcrc-app-engr Title: LCRC Application Engineer support work Description: This project will be used by the LCRC application engineers to do support work for users of the LCRC cluster. This support might be in the form of installation and debugging of both LCRC core and user applications, benchmarking and performance analysis, user startup help, etc. Current: undetermined amount Justification: Requested: 6000 A specific reason has been given: It's been a busy quarter for this project, and we've used up all our time. Requesting another quarter's worth for the remainder of the FY. 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] FW: [LCRC Accounts] Project Allocation Request
by John Valdes 15 Jul '14

15 Jul '14

Still standing by. :) Did we hear back from Lei and/or Benoit on the amount of time they need for the Drude project? John On Thu, Jul 10, 2014 at 02:14:23AM +0000, Bair, Raymond A. wrote: > Stand by . . . > > On 7/9/14, 5:45 PM, "Benoit Roux" <roux.uchicago(a)gmail.com> wrote: > > >Lei can tell exactly how many SUs he needs > > > >Sent from my iPhone > > > >> On Jul 9, 2014, at 4:44 PM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: > >> > >> Dear Benoit, > >> > >> At this time of year people can request additional computer time to be > >>used between now and September 30th. How many core-hours would that be > >>for the Drude project? In August you will be able to request time for > >>FY2015. > >> > >> > >>> On Jul 9, 2014, at 3:06 PM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: > >>> > >>> A change in allocation has been requested: > >>> > >>> Requester: roux (Benoit Roux) > >>> Project: Drude [...] > >>> Requested: 875000 > >>> > >>> A specific reason has been given: > >>> These SUs are urgently needed to complete the LDRD project on force > >>>field optimization before the end of FY1. > >>>

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 15 Jul '14

15 Jul '14

Lets approve this request for 50K. 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 7/14/14, 4:41 PM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: coliu (Cong Liu) > Project: Hetero_Catalysis > Title: Development and Application of Accurate Theoretical Models >for Calculating the Thermodynamics of Chemical Bonds for Heterogeneous >Catalysis > Description: Fe, Ni, Co and Cu fcc and bcc surfaces will be >investigated, in order to study the impacts of the hydride on different >surfaces. Different DFT functionals, GGA_PBE, PW91 and PBE0 will be >considered for the assessment of suitable computational methods. >Structure optimizations and energy calculations of selected metal and >metal hydride surfaces (~45 atoms) and H2 will be carried out using >density functional theory (DFT) calculations within VASP package. The >metal surfaces will be periodic systems, thus plane wave basis sets will >be utilized. At the same time, molecular homogeneous models will also be >considered to compare with heterogeneous systems. Therefore, Gaussian 09 >will be used to perform DFT and high level ab initio calculations for >accurate reaction energies. Both VASP and Gaussian 09 programs are >currently available on Fusion cluster and scale reasonably well on >parallel processors. > Current: undetermined amount >Justification: > > Requested: 50000 > >A specific reason has been given: >More allocation is needed for the VASP calculations of the transition >states (CI-NEB calculations) > >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 Allocation Request
by accounts＠lcrc.anl.gov 15 Jul '14

15 Jul '14

Hello, A change in allocation has been requested: Requester: borland (Michael Borland) Project: ApsRenewalLattice Title: Lattice Development and Beam Dynamics for APS Upgrade Description: APS has developed a method of using multi-objective genetic algorithms (MOGA) for optimization of accelerator lattices. In past years, this method has been applied successfully using fusion, intrepid, and a small APS cluster to development and evaluation of lattices for the APS Upgrade. In the coming year, we are working on a multi-bend achromat (MBA) lattice design that promises to push APS x-ray brightness to world-leading levels. Significant progress has already been made and results are very encouraging. Our approach is to create a series of lattices that gradually push performance up while simultaneously incorporating on-going constraints derived from on-going interactions with magnet and vacuum system designers. As such, the process is naturally iterative, working toward a major technical review in December 2013 and a major project review in Spring 2014. In addition to MOGA, we will perform ensemble evaluation to assess the robustness of solutions, evaluate effects of insertion devices, and explore collective instabilities. The codes being used have all been used in past years on fusion. These include Pelegant, a parallel accelerator simulation code used primarily for particle tracking and acceptance determination, as well as a Tcl script used for genetic optimization. The simulations are close to embarrassingly parallel and thus scale very well. Current: undetermined amount Justification: The code is already running efficiently on Blues. Scaling is very good because the code is close to embarrassingly parallel. The MOGA script runs many simultaneous, unconnected jobs, each using 2 nodes. Because each job uses only 32 cores, scaling is not relevant. Jobs are sized to take advantage of the number of cores provided, e.g., by tracking n*32 particles so that each core has an approxiamtely equal workload. Requested: 2500000 A specific reason has been given: Incorrectly computed requirements for remainder of FY14. Should be 2.5 M core hours, not 1 M. 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 Allocation Request
by accounts＠lcrc.anl.gov 15 Jul '14

15 Jul '14

Hello, A change in allocation has been requested: Requester: borland (Michael Borland) Project: ApsRenewalLattice Title: Lattice Development and Beam Dynamics for APS Upgrade Description: APS has developed a method of using multi-objective genetic algorithms (MOGA) for optimization of accelerator lattices. In past years, this method has been applied successfully using fusion, intrepid, and a small APS cluster to development and evaluation of lattices for the APS Upgrade. In the coming year, we are working on a multi-bend achromat (MBA) lattice design that promises to push APS x-ray brightness to world-leading levels. Significant progress has already been made and results are very encouraging. Our approach is to create a series of lattices that gradually push performance up while simultaneously incorporating on-going constraints derived from on-going interactions with magnet and vacuum system designers. As such, the process is naturally iterative, working toward a major technical review in December 2013 and a major project review in Spring 2014. In addition to MOGA, we will perform ensemble evaluation to assess the robustness of solutions, evaluate effects of insertion devices, and explore collective instabilities. The codes being used have all been used in past years on fusion. These include Pelegant, a parallel accelerator simulation code used primarily for particle tracking and acceptance determination, as well as a Tcl script used for genetic optimization. The simulations are close to embarrassingly parallel and thus scale very well. Current: undetermined amount Justification: The code is already running efficiently on Blues. Scaling is very good because the code is close to embarrassingly parallel. The MOGA script runs many simultaneous, unconnected jobs, each using 2 nodes. Because each job uses only 32 cores, scaling is not relevant. Jobs are sized to take advantage of the number of cores provided, e.g., by tracking n*32 particles so that each core has an approxiamtely equal workload. Requested: 1000000 A specific reason has been given: On-going work on APS-U lattice optimization and evaluation. 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 Allocation Request
by accounts＠lcrc.anl.gov 14 Jul '14

14 Jul '14

Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Hetero_Catalysis Title: Development and Application of Accurate Theoretical Models for Calculating the Thermodynamics of Chemical Bonds for Heterogeneous Catalysis Description: Fe, Ni, Co and Cu fcc and bcc surfaces will be investigated, in order to study the impacts of the hydride on different surfaces. Different DFT functionals, GGA_PBE, PW91 and PBE0 will be considered for the assessment of suitable computational methods. Structure optimizations and energy calculations of selected metal and metal hydride surfaces (~45 atoms) and H2 will be carried out using density functional theory (DFT) calculations within VASP package. The metal surfaces will be periodic systems, thus plane wave basis sets will be utilized. At the same time, molecular homogeneous models will also be considered to compare with heterogeneous systems. Therefore, Gaussian 09 will be used to perform DFT and high level ab initio calculations for accurate reaction energies. Both VASP and Gaussian 09 programs are currently available on Fusion cluster and scale reasonably well on parallel processors. Current: undetermined amount Justification: Requested: 50000 A specific reason has been given: More allocation is needed for the VASP calculations of the transition states (CI-NEB calculations) 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 Allocation Request
by accounts＠lcrc.anl.gov 14 Jul '14

14 Jul '14

Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Hetero_Catalysis Title: Development and Application of Accurate Theoretical Models for Calculating the Thermodynamics of Chemical Bonds for Heterogeneous Catalysis Description: Fe, Ni, Co and Cu fcc and bcc surfaces will be investigated, in order to study the impacts of the hydride on different surfaces. Different DFT functionals, GGA_PBE, PW91 and PBE0 will be considered for the assessment of suitable computational methods. Structure optimizations and energy calculations of selected metal and metal hydride surfaces (~45 atoms) and H2 will be carried out using density functional theory (DFT) calculations within VASP package. The metal surfaces will be periodic systems, thus plane wave basis sets will be utilized. At the same time, molecular homogeneous models will also be considered to compare with heterogeneous systems. Therefore, Gaussian 09 will be used to perform DFT and high level ab initio calculations for accurate reaction energies. Both VASP and Gaussian 09 programs are currently available on Fusion cluster and scale reasonably well on parallel processors. Current: undetermined amount Justification: Requested: 50000 A specific reason has been given: More allocation is needed for the VASP calculations of the transition states (CI-NEB calculations) 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 Bair, Raymond A. 14 Jul '14

14 Jul '14

This project used up all of its 4K allocation, so lets add the 5K they requested. 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 7/14/14, 1:04 PM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: chasman (Richard Chasman) > Project: NuclearStructure > Title: Optimization of many-body wavefunctions > Description: We are studying medium mass nuclei using an interaction >that includes n-p pairing together with deformation. At present, we are >investigating several interactions that give rise to deformation in order >to determine which ones provide a good description of nuclei having >almost equal numbers of protons and neutrons. We are generalizing the >treatment to rotationally invariant interactions. > Current: undetermined amount >Justification: > > Requested: 5000 > >A specific reason has been given: >need more time > >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 Allocation Request
by accounts＠lcrc.anl.gov 14 Jul '14

14 Jul '14

Hello, A change in allocation has been requested: Requester: chasman (Richard Chasman) Project: NuclearStructure Title: Optimization of many-body wavefunctions Description: We are studying medium mass nuclei using an interaction that includes n-p pairing together with deformation. At present, we are investigating several interactions that give rise to deformation in order to determine which ones provide a good description of nuclei having almost equal numbers of protons and neutrons. We are generalizing the treatment to rotationally invariant interactions. Current: undetermined amount Justification: Requested: 5000 A specific reason has been given: need more time This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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