Granted 175k to Irridates and DopingP. - JB On Fri, Jan 22, 2016 at 1:22 PM, Bair, Raymond A. <[email protected]> wrote:

Lets approve 175K each for DopingP and Irridates

Ray

On 1/22/16, 10:57 AM, "Lopez Bezanilla, Alejandro" <[email protected]> wrote:

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Dear Raymond,

Thank you for your e-mails. If we could get 175k hours for each account, we could keep doing our calculation between now and the end of March.

Thanks indeed for helping.

Alejandro

________________________________________ From: Bair, Raymond A. Sent: Friday, January 22, 2016 9:40 AM To: Lopez Bezanilla, Alejandro Cc: LCRC Allocations Admins Subject: Re: Project Allocation Request - DopingP

Dear Alejandro,

Could you estimate how much more time you now and the end of March? In March the LCRC Allocations Committee meets to make decisions about the time allocations for Q3 and Q4 (April-Sept.). So the immediate decision is between now and March 31st, and the rest of your request can be added to your original request for Q3 and Q4.

Regards,

Ray

----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago

On 1/21/16, 11:48 AM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:

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Hello,

A change in allocation has been requested:

Requester: albezanilla (Alejandro Lopez Bezanilla) Project: DopingP Title: Transport Properties Of Doped Phosphorene Nanoribbons Description: The project is progressing based on two types on calculations related to both electronic structure and transport properties of defected phosphorene structures. A large set of defected structures ranging from substitutional doping to vacancies are in progress. The code used for the first-principles calculations is SIESTA running in Blues. Multiples job running on one or two nodes for several days (non-stop) are submitted. The performance is good considering the large number of atoms in each super-cell. The transport calculations are submitted over 16 nodes in Blues for several hours each. More defects are being modelled currently and approximately 225k hours of computational time are estimated to complete the study. We expect to finish the study with the next 3 quarters. Current: undetermined amount Justification:

Requested: 200000

A specific reason has been given: Large P based system composed of hundreds of atoms are being treated with DFT tools. A systematic exploration of different types of defects is in process of execution and additional computational time is needed for the quantum transport calculations.

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

Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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