April 2016 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] LCRC project UQCLM
by John Blaas 13 Apr '16

13 Apr '16

Time moved from UQCLM to uncertainty-climate JB On Mon, Apr 4, 2016 at 10:58 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Emil, > > We should be able to do that. > > Ray > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > > > > > > > > > > On 4/4/16, 10:57 AM, "Emil Constantinescu" <emconsta(a)mcs.anl.gov> wrote: > >>Hi Ray, yes. I think so. >> >>If you close UQCLM, can I have an extra 100K hours in the other project >>I manage (uncertainty-climate) since UQCLM was renewed to 200K? >> >>Thanks, >>Emil >> >>On 3/28/16 11:22 AM, Bair, Raymond A. wrote: >>> Dear Emil, >>> >>> So far in FY2016 no LCRC computer time has been used by project UQCLM. Should we close out that project? >>> >>> Regards, >>> >>> 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 >>> >>> >>> > _______________________________________________ > 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: PerovPV
by accounts＠lcrc.anl.gov 12 Apr '16

12 Apr '16

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: Maria Chan Applicant's institution: ANL Applicant's division: NST Project Name: PerovPV Project title: Designing intermediate band hybrid perovskite solar cells Associated funding: LDRD Other Systems: None for this project Science: Intermediate band solar cells allow the absorption of photons at lower energies than the band gap, which are usually wasted. Hybrid perovskites such as methylammonium lead halides are promising new solar cell materials. The goal of this project is to screen for dopants which will produce an intermediate band in various perovskite solar cell materials, using density functional theory calculations. Project description: We will use DFT calculations to evaluate the density of states of doped hybrid perovskites (ABX3). Different combinations of cation dopants on A and B sites will be evaluated, and the anions X will be Cl and Br. These dopant calculations will require a supercell with about 100 atoms, relaxations with volume changes, and static calculations to obtain the density of states. The dopant screening will amount to 200 calculations of 2000 core-hours each. For promising dopants, spin orbit coupling will be included in the DFT calculations, to confirm the desirability. This will amount to 10 calculations of 5000 core-hours each. The total request is 200*2000 + 10*5000 = 450 000. Using the projector-augmented wave method, only valence electrons will be included which reduces computational costs. We will use well-established DFT codes VASP, which use a plane wave basis set and real space grids respectively. For large systems such as nanostructures, VASP has been tested on Fusion for computation involving systems with up to 7000 electrons. For routine calculations, hard scaling efficiency of 70%-80% has been demonstrated for 64 to 128 cores compared to 8 cores, thus enabling efficient calculations of large numbers of configurations. Industry partnership: Project URL: Requested allocation: 450000 Q1: 0 Q2: 0 Q3: 250000 Q4: 200000 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 Allocation Request
by Bair, Raymond A. 07 Apr '16

07 Apr '16

I am checking with her. ----------------------------------------- Ray Bair Argonne National Laboratory On 4/7/16, 10:51 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of John Blaas" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of wilshire(a)mcs.anl.gov> wrote: >Emily, > >Since there wasn't anytime requested for Q3 and Q4 originally for this >project how would you like the 350K split up for the remaining >quarters? Or is this just a request for 350k for only Q3? > >Thanks, >John Blaas > >On Thu, Apr 7, 2016 at 10:12 AM, accounts(a)lcrc.anl.gov ><accounts(a)lcrc.anl.gov> wrote: >> Hello, >> >> A change in allocation has been requested: >> >> Requester: ewolters (Emily Shemon) >> Project: PROTEUS_2015 >> Title: PROTEUS Neutronics Analysis >> Description: Recently a cross section API was implemented into the PROTEUS-SN and PROTEUS-MOC codes in order to perform on-the-fly cross section processing (should be more accurate than pre-processed multigroup cross sections). >> >> We are performing nuclear reactor assembly calculations which are too large for our local clusters and too small for BG/Q machines to compare our new code to existing methodologies. >> Current: undetermined amount >> Justification: >> >> Requested: 350000 >> >> A specific reason has been given: >> When the 1st year allocations were wiped out on April 1, we seem to not have any allocation for the next part of the year. We need more time to continue running ASTRID (reactor core design) simulations. These calculations are expected to take at least 200,000 core hours (50 simulations minimum * 256 procs * 15 hours). We are adding in some extra time for mesh convergence studies. >> >> 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 >_______________________________________________ >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 07 Apr '16

07 Apr '16

Emily, Since there wasn't anytime requested for Q3 and Q4 originally for this project how would you like the 350K split up for the remaining quarters? Or is this just a request for 350k for only Q3? Thanks, John Blaas On Thu, Apr 7, 2016 at 10:12 AM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A change in allocation has been requested: > > Requester: ewolters (Emily Shemon) > Project: PROTEUS_2015 > Title: PROTEUS Neutronics Analysis > Description: Recently a cross section API was implemented into the PROTEUS-SN and PROTEUS-MOC codes in order to perform on-the-fly cross section processing (should be more accurate than pre-processed multigroup cross sections). > > We are performing nuclear reactor assembly calculations which are too large for our local clusters and too small for BG/Q machines to compare our new code to existing methodologies. > Current: undetermined amount > Justification: > > Requested: 350000 > > A specific reason has been given: > When the 1st year allocations were wiped out on April 1, we seem to not have any allocation for the next part of the year. We need more time to continue running ASTRID (reactor core design) simulations. These calculations are expected to take at least 200,000 core hours (50 simulations minimum * 256 procs * 15 hours). We are adding in some extra time for mesh convergence studies. > > 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 07 Apr '16

07 Apr '16

Hello, A change in allocation has been requested: Requester: ewolters (Emily Shemon) Project: PROTEUS_2015 Title: PROTEUS Neutronics Analysis Description: Recently a cross section API was implemented into the PROTEUS-SN and PROTEUS-MOC codes in order to perform on-the-fly cross section processing (should be more accurate than pre-processed multigroup cross sections). We are performing nuclear reactor assembly calculations which are too large for our local clusters and too small for BG/Q machines to compare our new code to existing methodologies. Current: undetermined amount Justification: Requested: 350000 A specific reason has been given: When the 1st year allocations were wiped out on April 1, we seem to not have any allocation for the next part of the year. We need more time to continue running ASTRID (reactor core design) simulations. These calculations are expected to take at least 200,000 core hours (50 simulations minimum * 256 procs * 15 hours). We are adding in some extra time for mesh convergence studies. 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 project UQCLM
by Bair, Raymond A. 04 Apr '16

04 Apr '16

Emil, We should be able to do that. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 4/4/16, 10:57 AM, "Emil Constantinescu" <emconsta(a)mcs.anl.gov> wrote: >Hi Ray, yes. I think so. > >If you close UQCLM, can I have an extra 100K hours in the other project >I manage (uncertainty-climate) since UQCLM was renewed to 200K? > >Thanks, >Emil > >On 3/28/16 11:22 AM, Bair, Raymond A. wrote: >> Dear Emil, >> >> So far in FY2016 no LCRC computer time has been used by project UQCLM. Should we close out that project? >> >> Regards, >> >> 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 >> >> >>

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Re: [allocations-admins] [LCRC Accounts] Project Request: CMFD-RANS
by Bair, Raymond A. 01 Apr '16

01 Apr '16

That makes more sense, and it is fine too. Lets approve it. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 4/1/16, 10:04 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Aithal, Shashikant M." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of aithal(a)cels.anl.gov> wrote: >Ray: > >Dillon talked to me yesterday and said 20K was a mistake - he needs 100K each quarter, meaning 200K for the second half. > >I asked him to send a note to support to make that change - which he has. > >Shashi >________________________________________ >From: allocations-admins-bounces(a)lcrc.anl.gov [allocations-admins-bounces(a)lcrc.anl.gov] on behalf of Bair, Raymond A. [rbair(a)anl.gov] >Sent: Friday, April 01, 2016 9:28 AM >To: LCRC Allocations Admins >Subject: Re: [allocations-admins] [LCRC Accounts] Project Request: CMFD-RANS > >20K looks fine to me, but the request may be too small. > >Ray > > >----------------------------------------- >Ray Bair >Argonne National Laboratory > > > > > > > > > >On 3/31/16, 3:59 PM, "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: Dillon Shaver >>Applicant's institution: ANL >> Applicant's division: NE >> Project Name: CMFD-RANS >> Project title: Development of Multiphase RANS turbulence models >> Associated funding: NEAMS >>FSI Heat Exchanger >>LDRD >> Other Systems: Mira - shared project has ~25M CPU hours >> Science: The objective of this project is to develop and implement Unsteady Reynolds Averaged Navier-Stokes (uRANS) turbulence models in the Nek5000/Nek2P CFD code for use in multi-phase flow simulations. >> Project description: RANS and uRANS turbulence models are necessary for the accurate CFD simulation of flows on large scales, such as nuclear reactor fuel rod bundles and full cores. The current state-of-the art for simulation of boiling flows utilizes the RANS framework. Currently, a k-omega turbulence model has been demonstrated with Nek in the single-phase formulation. The goal of this project will be to extend that model to a multi-phase formulation. This will enable the further development and validation of multi-phase models with Nek and the subsequent simulation of large, complex problems of interest in both science and industry. >> >>This project will use the CFD code Nek5000 and its branch, Nek2P. Written in a combination of Fortran and C, Nek has been demonstrated to be a highly scalable code using the MPI library. Nek5000 has a long history of use and development on the LCRC systems. >> >>Proposed simulations will include helical pipe heat exchangers and nuclear reactor subchannel geometries. Meshes for these problems range in size from <100K elements to >1M elements. The project is expected to have between 2-4 members. >> Industry partnership: >> Project URL: >> Requested allocation: 20000 >> Q1: 0 >> Q2: 0 >> Q3: 10000 >> Q4: 10000 >> 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 >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins >_______________________________________________ >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 Request: CMFD-RANS
by Aithal, Shashikant M. 01 Apr '16

01 Apr '16

Ray: Dillon talked to me yesterday and said 20K was a mistake - he needs 100K each quarter, meaning 200K for the second half. I asked him to send a note to support to make that change - which he has. Shashi ________________________________________ From: allocations-admins-bounces(a)lcrc.anl.gov [allocations-admins-bounces(a)lcrc.anl.gov] on behalf of Bair, Raymond A. [rbair(a)anl.gov] Sent: Friday, April 01, 2016 9:28 AM To: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Request: CMFD-RANS 20K looks fine to me, but the request may be too small. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 3/31/16, 3:59 PM, "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: Dillon Shaver >Applicant's institution: ANL > Applicant's division: NE > Project Name: CMFD-RANS > Project title: Development of Multiphase RANS turbulence models > Associated funding: NEAMS >FSI Heat Exchanger >LDRD > Other Systems: Mira - shared project has ~25M CPU hours > Science: The objective of this project is to develop and implement Unsteady Reynolds Averaged Navier-Stokes (uRANS) turbulence models in the Nek5000/Nek2P CFD code for use in multi-phase flow simulations. > Project description: RANS and uRANS turbulence models are necessary for the accurate CFD simulation of flows on large scales, such as nuclear reactor fuel rod bundles and full cores. The current state-of-the art for simulation of boiling flows utilizes the RANS framework. Currently, a k-omega turbulence model has been demonstrated with Nek in the single-phase formulation. The goal of this project will be to extend that model to a multi-phase formulation. This will enable the further development and validation of multi-phase models with Nek and the subsequent simulation of large, complex problems of interest in both science and industry. > >This project will use the CFD code Nek5000 and its branch, Nek2P. Written in a combination of Fortran and C, Nek has been demonstrated to be a highly scalable code using the MPI library. Nek5000 has a long history of use and development on the LCRC systems. > >Proposed simulations will include helical pipe heat exchangers and nuclear reactor subchannel geometries. Meshes for these problems range in size from <100K elements to >1M elements. The project is expected to have between 2-4 members. > Industry partnership: > Project URL: > Requested allocation: 20000 > Q1: 0 > Q2: 0 > Q3: 10000 > Q4: 10000 > 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 _______________________________________________ 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 Request: CMFD-RANS
by Bair, Raymond A. 01 Apr '16

01 Apr '16

20K looks fine to me, but the request may be too small. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 3/31/16, 3:59 PM, "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: Dillon Shaver >Applicant's institution: ANL > Applicant's division: NE > Project Name: CMFD-RANS > Project title: Development of Multiphase RANS turbulence models > Associated funding: NEAMS >FSI Heat Exchanger >LDRD > Other Systems: Mira - shared project has ~25M CPU hours > Science: The objective of this project is to develop and implement Unsteady Reynolds Averaged Navier-Stokes (uRANS) turbulence models in the Nek5000/Nek2P CFD code for use in multi-phase flow simulations. > Project description: RANS and uRANS turbulence models are necessary for the accurate CFD simulation of flows on large scales, such as nuclear reactor fuel rod bundles and full cores. The current state-of-the art for simulation of boiling flows utilizes the RANS framework. Currently, a k-omega turbulence model has been demonstrated with Nek in the single-phase formulation. The goal of this project will be to extend that model to a multi-phase formulation. This will enable the further development and validation of multi-phase models with Nek and the subsequent simulation of large, complex problems of interest in both science and industry. > >This project will use the CFD code Nek5000 and its branch, Nek2P. Written in a combination of Fortran and C, Nek has been demonstrated to be a highly scalable code using the MPI library. Nek5000 has a long history of use and development on the LCRC systems. > >Proposed simulations will include helical pipe heat exchangers and nuclear reactor subchannel geometries. Meshes for these problems range in size from <100K elements to >1M elements. The project is expected to have between 2-4 members. > Industry partnership: > Project URL: > Requested allocation: 20000 > Q1: 0 > Q2: 0 > Q3: 10000 > Q4: 10000 > 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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