Since time has been lost, I suggest we approve this request. Ray On 3/3/16, 3:14 PM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:

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: 125000

A specific reason has been given: Numerous issues with Fusion made some long jobs to get stuck without producing any output. This consumed thousands of hours with unproductive result. If possible I would like to use additional time during the next month to complete some of the calculations already initiated, such as phonon spectra which are very time consuming.

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