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

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 15 Jun '16

15 Jun '16

Add to the list of things to do Thursday at the allocations meeting… ----------------------------------------- Ray Bair Argonne National Laboratory On 6/10/16, 5:41 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 change in allocation has been requested: > > Requester: zapol (Peter Zapol) > Project: ReNiO3 > Title: Structural Evolution of rare earth nickelates under high pressure conditions > Description: Structure optimizations of ReNiO3 (~80 atoms) with different magnetic configurations will be carried out using (2 x 1x 2) bulk unit cells. By comparing different magnetic ordering energies we will conclude which configuration corresponding to the ground state energy. >Once ground state structure is found we will go on to address the structural dependence of ReNiO3 under high pressure. We intend to carry out the density functional theory (DFT) calculations using the VASP package. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. Those programs are currently available on Blues cluster and scale reasonably well on parallel processors. >Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different spin configurations) using GGA+U takes approximately 4608 CPU hours (16*6*48) and we plan roughly 60 of such calculations. For pressure calculations, since ReNiO3 is a correlated complex oxide,Â we will perform density functional theory (DFT) calculations using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the atomic relaxations within the unit cells. This takes roughly 4608 CPU hours (16*6*48) and we plan to run 80 of these calculations. To investigate metal-insulator transition we plan to run additional 66 HSE calculations for the density of state (DOS) at the ambient pressures of 0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 =949248 core hours. > Current: undetermined amount >Justification: VASP package is widely used on Blues and its scaling is well documented. > > Requested: 200000 > >A specific reason has been given: >We have run out of allocated time, the calculations require additional time. > >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 10 Jun '16

10 Jun '16

Hello, A change in allocation has been requested: Requester: zapol (Peter Zapol) Project: ReNiO3 Title: Structural Evolution of rare earth nickelates under high pressure conditions Description: Structure optimizations of ReNiO3 (~80 atoms) with different magnetic configurations will be carried out using (2 x 1x 2) bulk unit cells. By comparing different magnetic ordering energies we will conclude which configuration corresponding to the ground state energy. Once ground state structure is found we will go on to address the structural dependence of ReNiO3 under high pressure. We intend to carry out the density functional theory (DFT) calculations using the VASP package. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. Those programs are currently available on Blues cluster and scale reasonably well on parallel processors. Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different spin configurations) using GGA+U takes approximately 4608 CPU hours (16*6*48) and we plan roughly 60 of such calculations. For pressure calculations, since ReNiO3 is a correlated complex oxide, we will perform density functional theory (DFT) calculations using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the atomic relaxations within the unit cells. This takes roughly 4608 CPU hours (16*6*48) and we plan to run 80 of these calculations. To investigate metal-insulator transition we plan to run additional 66 HSE calculations for the density of state (DOS) at the ambient pressures of 0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 =949248 core hours. Current: undetermined amount Justification: VASP package is widely used on Blues and its scaling is well documented. Requested: 200000 A specific reason has been given: We have run out of allocated time, the calculations require additional time. 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: uo2_md
by Bair, Raymond A. 10 Jun '16

10 Jun '16

Lets grant this request, though they may be back for more later. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 6/9/16, 4:17 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: John Russell >Applicant's institution: ANL > Applicant's division: MSD > Project Name: uo2_md > Project title: Thermal conductivity of uranium oxide with embedded carbon nanotubes > Associated funding: > Other Systems: > Science: Heat dissipation is an important factor in safely using and storing nuclear fuels. Uranium oxide has a low thermal conductivity which can allow temperatures to rise quickly. One strategy to >improve heat flow in uranium oxide is to embed carbon nanomaterials in the oxide. We investigate by molecular dynamics the phonon thermal conductivity of uranium dioxide with embedded carbon nanotubes. In initial calculations, we find a three fold increase in thermal conductivity of a 50 nm uranium oxide model system with an embedded (10,0) CNT. Real values will likely be higher since phonon confinement effects in the relatively small model system result in systematically lower values. > Project description: Uranium and uranium oxide spent fuels are stored in water to safely maintain temperatures well below the melting point. Power disruptions from a tsunami interupted cooling of fuel rods at the Fukushima Daichi power plant resulting in a meltdown [1, 2]. Increasing thermal conductivity of fuels will result in a faster cooling rate, which could improve safety. Embedded carbon nanotubes (CNTs) or nanofibers might be a strategy to improve thermal conductivity in bulk UO2. CNTs have large surface areas, high mechanical strength, chemical stability, and thermal conductivity which makes them an intriguing candidate for design of a hybrid material. The goal of this project is calculate structural and thermodynamic properties of UO2 and hybrid materials where experimental values may be unavailable. > >Our initial approach will be to use a partially ionic model (PIM) of the Born-Mayer-Huggins (BMH) potential to model the UO2 material [3, 4]. The PIM features a reduced ionicity with less than full ionic charge on U and O atoms, and it matches the UO2 lattice constant at temperatures over 1000K, which a full ionic model gets wrong. Likewise, electrostatics will be calculated with a linear-scaling Wolf summation. For coupling terms, C-C interactions will be handled by means of a Tersoff potential [5], and the remaining U-O and U-C interactions will be handled with Morse potentials fit to density functional theory (DFT) reference calculations. With respect to thermodynamic proprerties, we will calculate the thermal conductivity by means of the Muller-Plathe [6] method and the Green-Kubo method. In this way, our approach will capture the salient features of the problem, including ionicity of the UO2 and covalency of the CNTs. > >Our model systems will include free particles, surfaces and nanocrystalline materials. To calculate properties of our model system, we will conduct molecular dynamics simulations using LAMMPS and DFT calculations will be using CP2K and/or VASP. This modeling approach is well suited for large systems due to the favorable scaling of the potentials and software. LAMMPS is massively parallel with nearly linear scaling with system size which can allow for 100k+ atom models for tens of nanoseconds [7]. CP2K is an electronic structure package with good efficiency for serial and parallel systems and excellent accuracy. [8,9] Depending on the size of the model system, it may make more sense to use VASP with a larger number of K-Points. For this reason, we also include VASP, which is a standard electronic structure package with reasonable parallel scaling up to hundreds of cores. > >Our team has 5 members: John Russell (MD calculations), John Low (DFT calculations), Peter Zapol, Petr Kral, and Larry Curtiss providing scientific leadership and oversight. > >[1] D. Cyranoski, G. Brumfiel Nature 477, 139-140 (2011). >[2] J. Medalia Congressional Research Service, R41728 (2011). >[3] T. Arima, S. Yamasaki, Y. Inagaki, K. Idemitsu J. Alloys Compd. 400, 43-50 (2005). >[4] T. Arima, S. Yamasaki, K. Idemitsu, Y. Inagaki J. Nucl. Mater. 376, 139-145 (2008). >[5] P. Erhart and K. Albe Phys. Rev. B 71 035211 (2005). >[6] F. Muller-Plathe J. Chem. Phys. 106 6082-6085 (1997). >[7] S. Plimpton J. Comp. Phys. 117, 1-19 (1995). >[8] J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing and J. Hutter, Comp. Phys. Comm. 167, 103 (2005). > Industry partnership: > Project URL: > Requested allocation: 100000 > Q1: 0 > Q2: 0 > Q3: 10000 > Q4: 90000 > Justification: The total request is for 100k hours, with the bulk of the time spent on DFT calculations of UO2 surfaces and interfaces, which are extremely challenging. > 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: uo2_md
by accounts＠lcrc.anl.gov 09 Jun '16

09 Jun '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: John Russell Applicant's institution: ANL Applicant's division: MSD Project Name: uo2_md Project title: Thermal conductivity of uranium oxide with embedded carbon nanotubes Associated funding: Other Systems: Science: Heat dissipation is an important factor in safely using and storing nuclear fuels. Uranium oxide has a low thermal conductivity which can allow temperatures to rise quickly. One strategy to improve heat flow in uranium oxide is to embed carbon nanomaterials in the oxide. We investigate by molecular dynamics the phonon thermal conductivity of uranium dioxide with embedded carbon nanotubes. In initial calculations, we find a three fold increase in thermal conductivity of a 50 nm uranium oxide model system with an embedded (10,0) CNT. Real values will likely be higher since phonon confinement effects in the relatively small model system result in systematically lower values. Project description: Uranium and uranium oxide spent fuels are stored in water to safely maintain temperatures well below the melting point. Power disruptions from a tsunami interupted cooling of fuel rods at the Fukushima Daichi power plant resulting in a meltdown [1, 2]. Increasing thermal conductivity of fuels will result in a faster cooling rate, which could improve safety. Embedded carbon nanotubes (CNTs) or nanofibers might be a strategy to improve thermal conductivity in bulk UO2. CNTs have large surface areas, high mechanical strength, chemical stability, and thermal conductivity which makes them an intriguing candidate for design of a hybrid material. The goal of this project is calculate structural and thermodynamic properties of UO2 and hybrid materials where experimental values may be unavailable. Our initial approach will be to use a partially ionic model (PIM) of the Born-Mayer-Huggins (BMH) potential to model the UO2 material [3, 4]. The PIM features a reduced ionicity with less than full ionic charge on U and O atoms, and it matches the UO2 lattice constant at temperatures over 1000K, which a full ionic model gets wrong. Likewise, electrostatics will be calculated with a linear-scaling Wolf summation. For coupling terms, C-C interactions will be handled by means of a Tersoff potential [5], and the remaining U-O and U-C interactions will be handled with Morse potentials fit to density functional theory (DFT) reference calculations. With respect to thermodynamic proprerties, we will calculate the thermal conductivity by means of the Muller-Plathe [6] method and the Green-Kubo method. In this way, our approach will capture the salient features of the problem, including ionicity of the UO2 and covalency of the CNTs. Our model systems will include free particles, surfaces and nanocrystalline materials. To calculate properties of our model system, we will conduct molecular dynamics simulations using LAMMPS and DFT calculations will be using CP2K and/or VASP. This modeling approach is well suited for large systems due to the favorable scaling of the potentials and software. LAMMPS is massively parallel with nearly linear scaling with system size which can allow for 100k+ atom models for tens of nanoseconds [7]. CP2K is an electronic structure package with good efficiency for serial and parallel systems and excellent accuracy. [8,9] Depending on the size of the model system, it may make more sense to use VASP with a larger number of K-Points. For this reason, we also include VASP, which is a standard electronic structure package with reasonable parallel scaling up to hundreds of cores. Our team has 5 members: John Russell (MD calculations), John Low (DFT calculations), Peter Zapol, Petr Kral, and Larry Curtiss providing scientific leadership and oversight. [1] D. Cyranoski, G. Brumfiel Nature 477, 139-140 (2011). [2] J. Medalia Congressional Research Service, R41728 (2011). [3] T. Arima, S. Yamasaki, Y. Inagaki, K. Idemitsu J. Alloys Compd. 400, 43-50 (2005). [4] T. Arima, S. Yamasaki, K. Idemitsu, Y. Inagaki J. Nucl. Mater. 376, 139-145 (2008). [5] P. Erhart and K. Albe Phys. Rev. B 71 035211 (2005). [6] F. Muller-Plathe J. Chem. Phys. 106 6082-6085 (1997). [7] S. Plimpton J. Comp. Phys. 117, 1-19 (1995). [8] J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing and J. Hutter, Comp. Phys. Comm. 167, 103 (2005). Industry partnership: Project URL: Requested allocation: 100000 Q1: 0 Q2: 0 Q3: 10000 Q4: 90000 Justification: The total request is for 100k hours, with the bulk of the time spent on DFT calculations of UO2 surfaces and interfaces, which are extremely challenging. 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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