Time was granted already, yes. Adam, Is this script still running nightly? -- John Roberts Argonne National Laboratory CELS Systems [email protected] On 1/31/17, 1:27 PM, "[email protected] on behalf of Bair, Raymond A." <[email protected] on behalf of [email protected]> wrote: On the CSAC report, it does not appear that this allocation was made yet. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 1/25/17, 8:47 PM, "Ngo, Anh Tuan" <[email protected]> wrote: Hi Ray, As I mentioned, we plan to run 60 calculations more and hence, our additional request is 161280 CPU hrs. Could you please help us? Thanks and best regards, Anh ________________________________________ From: Bair, Raymond A. Sent: Wednesday, January 25, 2017 5:37 PM To: Ngo, Anh Tuan Cc: Roberts, John E. Subject: Re: Project Allocation Request - Mullite Dear Anh Ngo, We need to know how much additional time you need between today and March 31. In addition, there will be new allocations starting April 1, based on your FY2017 request last September. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 1/25/17, 4:40 PM, "Ngo, Anh Tuan" <[email protected]> wrote: Hi John, Sorry, I might not understand your email. We have received allocations for mullite project in October, 1,2016 from LCRC but at the moment we run out time for this project that why I submitted request for time yesterday. Could you Please see email below? and let me know if you could help. Thanks and best regards, Anh ---------- Forwarded message ---------- From: <[email protected]> Date: Sat, Oct 1, 2016 at 12:00 AM Subject: [LCRC Accounts] Your LCRC project has been given a new allocation To: [email protected] You have received this mail because you are the PI of the following project on the LCRC cluster: Project Name: Mullite Your project has been approved for an additional allocation: Allocation: 352,500 hours ========================================================================== Note from the LCRC Allocation Committee: This is your allocation for the first half of FY17 (Oct-Mar), granted on Oct 1. Due to high demand for computing time on Blues, we had to scale down the number of hours given to projects this FY. Half of this allocation (176,250 core-hours) must be used by the end of the first quarter of the FY (Dec 31). The Allocations Committee meets 4 times a year to review allocation requests. At the September and March meetings, they review all projects for a 6 month allocation. New project and additional allocation requests are reviewed at each meeting. Project balances are zero'd out at the start of the fiscal year. Allocations given for the first 6 months of the fiscal year become active on the first day of the fiscal year (October 1st). All other allocations given become active immediately. PIs can request more time for their project at any point during the year via the project management web pages. These requests, like the annual requests, are reviewed by the committee in the context of the overall usage of the cluster. ========================================================================== For more information on projects and using the allocation tools refer to the LCRC documentation: http://www.lcrc.anl.gov/info/ManagingAllocations Thank You, [email protected] ________________________________________ From: Bair, Raymond A. Sent: Wednesday, January 25, 2017 3:26 PM To: Ngo, Anh Tuan Cc: Roberts, John E. Subject: re: Project Allocation Request - Mullite Dear Anh Ngo, This project has not time in FY2017 because it appears that no one turned in a request for time. We will use the information below for Q3 (April-Jun) and Q4 (Jul-Sep). Please let us know if this is not what you intended. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 1/23/17, 5:31 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: ango (Anh Ngo) Project: Mullite Title: The structure of disordered Mullite studied using a ab initio hybrid reversed Monte Carlo algorithm Description: Understanding the nature of the disordered structures and physical/chemical properties of mullite is therefore an area of increasing importance and has been the focus of investigation for many decades. In this project we would like to give a complete description of the real mullite. We will use ab initio energetic cluster expansion techniques to explore all distinct interactions/mechanisms between/of Al, Si, Oxygen and vacancy in the mullite. We then integrate these effective interaction parameters to build a fully microscopic model with our new developed ab initio hybrid reversed Monte Carlo. The project will be realized by collaboration between Anh Ngo (MSD, argonne) and Peter Zapol (MSD, argonne) and Ray Osborn (MSD, Argonne). Our results obtained from ab initio hybrid reversed Monte Carlo can be directly compared to diffuse scattering data measured at APS from Osborn’s group. To obtain our goal the following calculations will be performed: (a) The initial calculations will focus on finding the ab initio cluster expansion energies (CE) for all pair, triplet and higher order interactions. (b) To find real disordered structures, in our further investigations we will use CE obtained from step 1 to perform ab initio hybrid reversed Monte Carlo. This work will plan to use the high-performance computing facilities at LCRC. The first-principles calculations will be carried out using the electronic-structure code VASP. The Blues cluster is particularly suitable for this research. In order to obtain good Cluster expansion nergies we will plan to do 200 energy optimized calculations each calculation contains 60 atoms takes approximately 3072 CPU hours (16*4*48 ). The ab initio hybrid reversed Monte Carlo calculation takes roughly 26880 CPU hours (16*10*168) we plan to run 8 of these calculations. So our total request is 200*3072 + 8*26880 = 829440. In summary, the total requested allocations for this project is 829440 CPU hours. Current: undetermined amount Justification: VASP performance on Blues is well established, we use the latest version maintained on Blues. Requested: 161280 A specific reason has been given: Dear LCRC supports, We recently submitted our paper in physical review B : *Anh T. Ngo, Raymond Osborn, Stephan Rosenkranz, Justin Wozniak, and Peter Zapol: The Incommensurate Modulation in Mullite: An ab initio Approach* In order to reply to referee reports, we plan to run 60 more calculations, each calculation will approximately take 2688 hrs. Hence, our additional request is 2688*60 = 161280 CPU hrs. Best regards, Anh Ngo 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