Additional 150k granted. JB On Tue, Jul 26, 2016 at 9:29 AM, Bair, Raymond A. <[email protected]> wrote:

Anh’s response seems adequate. I recommend granting the 150K to ReNiO3

Ray

----------------------------------------- Ray Bair Argonne National Laboratory

On 7/25/16, 2:43 PM, "Low, John J." <[email protected]> wrote:

Ray,

Do you need more information from Anh about his request?

John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/

________________________________________ From: Ngo, Anh Tuan Sent: Monday, July 25, 2016 2:39 PM To: Low, John J. Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3

Hi John, We are writing a draft and it will circulate around coauthors. I think we will submit soon. Thanks, Anh ________________________________________ From: Low, John J. Sent: Monday, July 25, 2016 2:19 PM To: Ngo, Anh Tuan Cc: Bair, Raymond A. Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3

Anh,

Will these calculations lead to a submitted publication before the end of the quarter (9/31/16).

Any additional details would help.

I will do what I can. You are likely to get a large fraction of what you request.

John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/

________________________________________ From: Ngo, Anh Tuan Sent: Monday, July 25, 2016 1:33 PM To: Low, John J. Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3

Dear John, We currently need to address pressures from 3.5 GPa to 5 GPa. We will need to do ~ 22 calculations. Each calculation will takes roughly 6912 (= 16*6*72) CPU hours and thus we have requested 150000 CPU hours. Could you please help? Thanks and best regards, Anh ________________________________________ From: Low, John J. Sent: Monday, July 25, 2016 12:50 PM To: Ngo, Anh Tuan Subject: FW: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3

Anh Ngo,

Could you provide more details on how you are going to use the additional time you have requested?

Examples of the calculations you plan to complete would be useful.

If you are trying to meet deadlines for a paper, proposal and/or meeting, that would be helpful too.

Thanks,

John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/

________________________________________ From: Bair, Raymond A. Sent: Monday, July 25, 2016 11:20 AM To: Low, John J. Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3

John,

We need the same info for this project. e.g., what the time is needed for, urgent deadlines, etc. Please check with Ngo.

Ray

----------------------------------------- Ray Bair Argonne National Laboratory

On 7/18/16, 10:45 AM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:

Hello,

A change in allocation has been requested:

Requester: ango (Anh Ngo) 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: 150000

A specific reason has been given: We need more allocation for this project. Thanks, Anh Ngo and Peter Zapol

This needs to be approved and the final allocation amount decided upon.

Thank You, The LCRC Accounts System

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