February 2017 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] Project Allocation Request - Mullite
by Roberts, John E. 03 Feb '17

03 Feb '17

I’ll ping you on slack to discuss further. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 2/3/17, 11:04 AM, "Stewart, Adam James" <ajstewart(a)anl.gov> wrote: John, You can check the timestamp at the bottom of every page on the CSAC website to see if the script is still running. We may have to move the cronjob off of fmgt3 to Blues. Did we move the CSAC webpages to a different address? My bookmark is going to our new LCRC website. Adam J. Stewart Assistant Systems Administrator Laboratory Computing Resource Center Computing, Environment and Life Sciences Argonne National Laboratory ________________________________________ From: Roberts, John E. Sent: Friday, February 03, 2017 9:15 AM To: LCRC Allocations Admins; Stewart, Adam James Subject: Re: [allocations-admins] Project Allocation Request - Mullite Time was granted already, yes. Adam, Is this script still running nightly? -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 1/31/17, 1:27 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> 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" <ango(a)anl.gov> 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" <ango(a)anl.gov> 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: <accounts(a)lcrc.anl.gov> Date: Sat, Oct 1, 2016 at 12:00 AM Subject: [LCRC Accounts] Your LCRC project has been given a new allocation To: ango(a)lcrc.anl.gov 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, support(a)lcrc.anl.gov ________________________________________ 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, "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: 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 Osbornâ€™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 allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Recent Allocations
by Roberts, John E. 03 Feb '17

03 Feb '17

I think I’ve taken care of all of the pending allocations. Please let me know if I’ve missed one: AWA-beam-dynamics blg_energy_modeling CMFD-RANS ESMF KTP Meso_Nuclear I believe these are the only pending ones: GAS_Injection – Ray suggested 150K (and scaled) BDF – New project still awaiting the final approval. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Roberts, John E. 03 Feb '17

03 Feb '17

Thanks, time granted. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 2/3/17, 11:05 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: 50K in Q2 is OK. ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 2/3/17, 10:14 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Roberts, John E." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jeroberts(a)anl.gov> wrote: I saw this person had sent in 3 of the same allocation requests and 2 tickets in service now. The tickets were asking if we were going to add the time and I mentioned that they only requested Q3/Q4 time. Looks like this is finally the right request for this project: -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 2/3/17, 10:04 AM, "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: linyun (Linyun Liang) Project: Meso_Nuclear Title: Gas bubble kinetics in an irradiated U-Mo using a mesoscale simulation approach Description: A mesoscale simulation approach is developed to study the gas bubble evolution kinetics in irradiated U-Mo alloy fuels. Density functional theory is first utilized to predict the defect formation energies, the Xe-U-Mo interfacial energy, and the elastic constants of U-Mo alloys, among other quantities. These obtained material properties are then incorporated into a mesoscale model to study the kinetics of gas bubbles in U-Mo under irradiation. By developing a new free energy model of Xe gas bubble based on the van der Walls equation of state, the gas bubble pressure can be estimated. The effects of vacancy and self-interstitial atom (SIA) diffusion on the gas bubble pressure will be further investigated and validated. The events employed in the simulation are the absorption and emission of a vacancy, a SIA, and an interstitial U by a single Xe bubble, while an event associated with SIA loops or substitutional U is neglected here for simplicity. We will syst emat ically investigate the effect of Xe, vacancy, and SIA concentration, fission defect generation and their recombination, sink strength, grain boundaries, and elastic interaction on the growth kinetics of gas bubble. The swelling of U-Mo due to fission gas bubble will be simulated and compared to experimental observations. Our study aims to provide insight into understanding of the structural damage in irradiated U-Mo materials. In our phase field model, we have four highly non-linear, coupled partial differential equations which must be solved numerically. In the meaning time, the elastic equilibrium equation is also included in each time step, which requires to obtain the elastic solution at the equilibrium state for each time step and can significantly increase the cost of the simulation time. And also in order to avoid the partial loss of interfacial energy, we will extend our model to three dimensional system. Therefore, to effectively solve this problem, we will need about 150,000 core hours including the 6,000 core-hour to debug and test the algorithm and code and 144,000 core-hours (4 cores/node * 4 nodes * 10 hours of run time * 800 different runs) for the nucleation and growth of gas bubbles calculations. We will use our developed FFTW code to solve the problem. By using the Fusion and Blues computing resources will greatly accelerated the code development and calculations. In conclusion, the total core-hours requested for this project throughout the FY2016 will be 150,000 core-hours. Fig. 1 Simulated results of gas bubbles nucleation and growth under the irradiated U-7Mo. Current: undetermined amount Justification: Requested: 250000 A specific reason has been given: I have zero allocation core-hours now. I am requesting additional core-hours below. Q2: 50,000 Q3: 100,000 Q4: 100,000 This needs to be approved and the final allocation amount decided upon. 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 _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 03 Feb '17

03 Feb '17

50K in Q2 is OK. ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 2/3/17, 10:14 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Roberts, John E." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jeroberts(a)anl.gov> wrote: I saw this person had sent in 3 of the same allocation requests and 2 tickets in service now. The tickets were asking if we were going to add the time and I mentioned that they only requested Q3/Q4 time. Looks like this is finally the right request for this project: -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 2/3/17, 10:04 AM, "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: linyun (Linyun Liang) Project: Meso_Nuclear Title: Gas bubble kinetics in an irradiated U-Mo using a mesoscale simulation approach Description: A mesoscale simulation approach is developed to study the gas bubble evolution kinetics in irradiated U-Mo alloy fuels. Density functional theory is first utilized to predict the defect formation energies, the Xe-U-Mo interfacial energy, and the elastic constants of U-Mo alloys, among other quantities. These obtained material properties are then incorporated into a mesoscale model to study the kinetics of gas bubbles in U-Mo under irradiation. By developing a new free energy model of Xe gas bubble based on the van der Walls equation of state, the gas bubble pressure can be estimated. The effects of vacancy and self-interstitial atom (SIA) diffusion on the gas bubble pressure will be further investigated and validated. The events employed in the simulation are the absorption and emission of a vacancy, a SIA, and an interstitial U by a single Xe bubble, while an event associated with SIA loops or substitutional U is neglected here for simplicity. We will syst emat ically investigate the effect of Xe, vacancy, and SIA concentration, fission defect generation and their recombination, sink strength, grain boundaries, and elastic interaction on the growth kinetics of gas bubble. The swelling of U-Mo due to fission gas bubble will be simulated and compared to experimental observations. Our study aims to provide insight into understanding of the structural damage in irradiated U-Mo materials. In our phase field model, we have four highly non-linear, coupled partial differential equations which must be solved numerically. In the meaning time, the elastic equilibrium equation is also included in each time step, which requires to obtain the elastic solution at the equilibrium state for each time step and can significantly increase the cost of the simulation time. And also in order to avoid the partial loss of interfacial energy, we will extend our model to three dimensional system. Therefore, to effectively solve this problem, we will need about 150,000 core hours including the 6,000 core-hour to debug and test the algorithm and code and 144,000 core-hours (4 cores/node * 4 nodes * 10 hours of run time * 800 different runs) for the nucleation and growth of gas bubbles calculations. We will use our developed FFTW code to solve the problem. By using the Fusion and Blues computing resources will greatly accelerated the code development and calculations. In conclusion, the total core-hours requested for this project throughout the FY2016 will be 150,000 core-hours. Fig. 1 Simulated results of gas bubbles nucleation and growth under the irradiated U-7Mo. Current: undetermined amount Justification: Requested: 250000 A specific reason has been given: I have zero allocation core-hours now. I am requesting additional core-hours below. Q2: 50,000 Q3: 100,000 Q4: 100,000 This needs to be approved and the final allocation amount decided upon. 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 _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Roberts, John E. 03 Feb '17

03 Feb '17

I saw this person had sent in 3 of the same allocation requests and 2 tickets in service now. The tickets were asking if we were going to add the time and I mentioned that they only requested Q3/Q4 time. Looks like this is finally the right request for this project: -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 2/3/17, 10:04 AM, "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: linyun (Linyun Liang) Project: Meso_Nuclear Title: Gas bubble kinetics in an irradiated U-Mo using a mesoscale simulation approach Description: A mesoscale simulation approach is developed to study the gas bubble evolution kinetics in irradiated U-Mo alloy fuels. Density functional theory is first utilized to predict the defect formation energies, the Xe-U-Mo interfacial energy, and the elastic constants of U-Mo alloys, among other quantities. These obtained material properties are then incorporated into a mesoscale model to study the kinetics of gas bubbles in U-Mo under irradiation. By developing a new free energy model of Xe gas bubble based on the van der Walls equation of state, the gas bubble pressure can be estimated. The effects of vacancy and self-interstitial atom (SIA) diffusion on the gas bubble pressure will be further investigated and validated. The events employed in the simulation are the absorption and emission of a vacancy, a SIA, and an interstitial U by a single Xe bubble, while an event associated with SIA loops or substitutional U is neglected here for simplicity. We will systemat ically investigate the effect of Xe, vacancy, and SIA concentration, fission defect generation and their recombination, sink strength, grain boundaries, and elastic interaction on the growth kinetics of gas bubble. The swelling of U-Mo due to fission gas bubble will be simulated and compared to experimental observations. Our study aims to provide insight into understanding of the structural damage in irradiated U-Mo materials. In our phase field model, we have four highly non-linear, coupled partial differential equations which must be solved numerically. In the meaning time, the elastic equilibrium equation is also included in each time step, which requires to obtain the elastic solution at the equilibrium state for each time step and can significantly increase the cost of the simulation time. And also in order to avoid the partial loss of interfacial energy, we will extend our model to three dimensional system. Therefore, to effectively solve this problem, we will need about 150,000 core hours including the 6,000 core-hour to debug and test the algorithm and code and 144,000 core-hours (4 cores/node * 4 nodes * 10 hours of run time * 800 different runs) for the nucleation and growth of gas bubbles calculations. We will use our developed FFTW code to solve the problem. By using the Fusion and Blues computing resources will greatly accelerated the code development and calculations. In conclusion, the total core-hours requested for this project throughout the FY2016 will be 150,000 core-hours. Fig. 1 Simulated results of gas bubbles nucleation and growth under the irradiated U-7Mo. Current: undetermined amount Justification: Requested: 250000 A specific reason has been given: I have zero allocation core-hours now. I am requesting additional core-hours below. Q2: 50,000 Q3: 100,000 Q4: 100,000 This needs to be approved and the final allocation amount decided upon. 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 Allocation Request
by accounts＠lcrc.anl.gov 03 Feb '17

03 Feb '17

Hello, A change in allocation has been requested: Requester: linyun (Linyun Liang) Project: Meso_Nuclear Title: Gas bubble kinetics in an irradiated U-Mo using a mesoscale simulation approach Description: A mesoscale simulation approach is developed to study the gas bubble evolution kinetics in irradiated U-Mo alloy fuels. Density functional theory is first utilized to predict the defect formation energies, the Xe-U-Mo interfacial energy, and the elastic constants of U-Mo alloys, among other quantities. These obtained material properties are then incorporated into a mesoscale model to study the kinetics of gas bubbles in U-Mo under irradiation. By developing a new free energy model of Xe gas bubble based on the van der Walls equation of state, the gas bubble pressure can be estimated. The effects of vacancy and self-interstitial atom (SIA) diffusion on the gas bubble pressure will be further investigated and validated. The events employed in the simulation are the absorption and emission of a vacancy, a SIA, and an interstitial U by a single Xe bubble, while an event associated with SIA loops or substitutional U is neglected here for simplicity. We will systemat ically investigate the effect of Xe, vacancy, and SIA concentration, fission defect generation and their recombination, sink strength, grain boundaries, and elastic interaction on the growth kinetics of gas bubble. The swelling of U-Mo due to fission gas bubble will be simulated and compared to experimental observations. Our study aims to provide insight into understanding of the structural damage in irradiated U-Mo materials. In our phase field model, we have four highly non-linear, coupled partial differential equations which must be solved numerically. In the meaning time, the elastic equilibrium equation is also included in each time step, which requires to obtain the elastic solution at the equilibrium state for each time step and can significantly increase the cost of the simulation time. And also in order to avoid the partial loss of interfacial energy, we will extend our model to three dimensional system. Therefore, to effectively solve this problem, we will need about 150,000 core hours including the 6,000 core-hour to debug and test the algorithm and code and 144,000 core-hours (4 cores/node * 4 nodes * 10 hours of run time * 800 different runs) for the nucleation and growth of gas bubbles calculations. We will use our developed FFTW code to solve the problem. By using the Fusion and Blues computing resources will greatly accelerated the code development and calculations. In conclusion, the total core-hours requested for this project throughout the FY2016 will be 150,000 core-hours. Fig. 1 Simulated results of gas bubbles nucleation and growth under the irradiated U-7Mo. Current: undetermined amount Justification: Requested: 250000 A specific reason has been given: I have zero allocation core-hours now. I am requesting additional core-hours below. Q2: 50,000 Q3: 100,000 Q4: 100,000 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] Fwd: [LCRC Accounts] Project Request: bldg_energy_modeling
by Roberts, John E. 03 Feb '17

03 Feb '17

Time granted and working on the rest of the creation in the system for the new project. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov From: <allocations-admins-bounces(a)lcrc.anl.gov> on behalf of "Bair, Raymond A." <rbair(a)anl.gov> Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Date: Tuesday, January 31, 2017 at 1:10 PM To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Subject: Re: [allocations-admins] Fwd: [LCRC Accounts] Project Request: bldg_energy_modeling Has this allocation been made? ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago From: <allocations-admins-bounces(a)lcrc.anl.gov> on behalf of Raymond Bair <rbair(a)anl.gov> Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Date: Tuesday, January 24, 2017 at 1:54 PM To: "allocations-admins(a)lcrc.anl.gov" <allocations-admins(a)lcrc.anl.gov> Subject: [allocations-admins] Fwd: [LCRC Accounts] Project Request: bldg_energy_modeling Sounds good to me. Ray Sent from my iPhone Begin forwarded message: From: "Bair, Raymond A." <rbair(a)anl.gov<mailto:[email protected]>> Date: January 16, 2017 at 11:56:34 AM CST To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov<mailto:[email protected]>> Subject: Re: [allocations-admins] [LCRC Accounts] Project Request: bldg_energy_modeling Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov<mailto:[email protected]>> I recommend that we allocate 10K for this project, where 10K is the minimum for future project allocations. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 1/14/17, 8:48 PM, "allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> on behalf of accounts(a)lcrc.anl.gov<mailto:[email protected]>" <allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> on behalf of accounts(a)lcrc.anl.gov<mailto:[email protected]>> 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: Ralph T. Muehleisen Applicant's institution: ANL Applicant's division: ES Project Name: bldg_energy_modeling Project title: Building Energy Modeling Associated funding: DOE Building Technologies Office Other Systems: Science: Large scale energy modeling of buildings. Collections of hundreds to thousands of buildings of various types and vintages in dozens of locations. Project description: Resources are needed for running building energy models for estimating the energy impacts of new technologies. Hundreds of prototype buildings covering multiple building types and vintages and in many locations of the country are required. This will utilize NREL's OpenStudio, an Open Source building energy modeling package. Computed data will be post processed using Python. Industry partnership: Project URL: Requested allocation: 3000 Q1: 0 Q2: 1000 Q3: 1000 Q4: 1000 Justification: N/A Storage requirements: under 1 TB 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<mailto:[email protected]> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov<mailto:[email protected]> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] Project Allocation Request - CMFD-RANS
by Roberts, John E. 03 Feb '17

03 Feb '17

Time granted for CMFD-RANS (at scale). -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 2/1/17, 12:52 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: 200K sounds good to me too. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 2/1/17, 12:26 PM, "Aithal, Shashikant M." <aithal(a)cels.anl.gov> wrote: Ray: We could grant 200K core-hours (we should at least apply the original scaling factor of 0.85) for the next 2 months. Shashi ________________________________________ From: Bair, Raymond A. Sent: Wednesday, February 01, 2017 12:17 PM To: Aithal, Shashikant M. Subject: FW: Project Allocation Request - CMFD-RANS Hi Shashi, How does this plan look to you? Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 2/1/17, 9:59 AM, "Shaver, Dillon R." <dshaver(a)anl.gov> wrote: Ray, I am attaching the timing information from the last case study. You can see the breakdown in terms of wall time and CPU-hours for each run. I'm estimating the next case study to take approximately twice as many resources due to a 2x larger computational domain. Fortunately the code (Nek5000) scales very well. -Dillon -----Original Message----- From: Bair, Raymond A. Sent: Wednesday, February 01, 2017 7:48 AM To: Shaver, Dillon R. Cc: LCRC Allocations Admins Subject: Re: Project Allocation Request - CMFD-RANS Dear Dillan, How much additional time do you need between now and March 31? What were the parameters the time needed, e.g., length and cores for a run times number of runs required? Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 1/31/17, 4:59 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: dshaver (Dillon Shaver) Project: CMFD-RANS Title: Development of Multiphase RANS turbulence models Description: RANS and uRANS turbulence models are necessary for the accurate CFD simulation of flows on large scales, such as nuclear reactor fuel rod bundles and full cores. The current state-of-the art for simulation of boiling flows utilizes the RANS framework. Recently, the k-omega turbulence model has been demonstrated with Nek using a homogeneous equilibrium model of multiphase flow (thanks significantly to LCRC support). The goals of this project will be to further extend that model to more sophisticated formulations of multiphase flow, specifically the two-fluid model available in Nek-2P. This will enable the further development and validation of multi-phase models with Nek and the subsequent simulation of large, complex problems of interest in both science and industry. Additionally support for the development of the k-omega model will include simulations of a twin-jet mixing facility to evluate the model performce in capturing the effects of buoya ncy and free -shear layers on turbulence. Both of which can play a signficant role in multiphase flows. This project will use the CFD code Nek5000 and its branch, Nek2P. Written in a combination of Fortran and C, Nek has been demonstrated to be a highly scalable code using the MPI library. Nek5000 has a long history of use and development on the LCRC systems. Proposed simulations will include helical pipe heat exchangers, nuclear reactor subchannels, and the turbulent mixing of twin jets. Meshes for these problems range in size from <100K elements to >1M elements. The project is expected to have between 2-4 members. Current: undetermined amount Justification: Requested: 250000 A specific reason has been given: The required simulations became significantly larger than initially anticipated and the design space has increased. With the success of the two-fluid model in Nek-2P, it is now being used for some limited parametric testing on the helical pipe heat exchanger. This needs to be approved and the final allocation amount decided upon. 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 _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] Project Allocation Request - ESMF
by Roberts, John E. 03 Feb '17

03 Feb '17

Time granted for ESMF. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov From: <allocations-admins-bounces(a)lcrc.anl.gov> on behalf of "Bair, Raymond A." <rbair(a)anl.gov> Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Date: Thursday, February 2, 2017 at 8:42 AM To: Silverio Vasquez - NOAA Affiliate <silverio.vasquez(a)noaa.gov> Cc: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov>, "Jacob, Robert L." <jacob(a)mcs.anl.gov>, "svasquez(a)lcrc.anl.gov" <svasquez(a)lcrc.anl.gov>, Cecelia DeLuca - NOAA Affiliate <cecelia.deluca(a)noaa.gov> Subject: Re: [allocations-admins] Project Allocation Request - ESMF Thank you, Silverio. 50K makes sense. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago From: Silverio Vasquez - NOAA Affiliate <silverio.vasquez(a)noaa.gov> Date: Wednesday, February 1, 2017 at 2:24 PM To: Raymond Bair <rbair(a)anl.gov> Cc: "svasquez(a)lcrc.anl.gov" <svasquez(a)lcrc.anl.gov>, Rob Jacob <jacob(a)mcs.anl.gov>, Cecelia DeLuca - NOAA Affiliate <cecelia.deluca(a)noaa.gov> Subject: Re: [allocations-admins] Project Allocation Request - ESMF Ray, It was a mistake, I did not intend to request 350,000 core-hours. I think the form defaulted to that amount. I would like to request 50,000 core-hours. Let me know, if that is acceptable. Thanks, --Silverio On Tue, Jan 31, 2017 at 12:25 PM, Bair, Raymond A. <rbair(a)anl.gov<mailto:[email protected]>> wrote: Resending, in case the last note was lost. ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 1/24/17, 11:42 AM, "allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> on behalf of rbair(a)anl.gov<mailto:[email protected]>> wrote: Dear Silverio Vasquez [and Rob Jacob], The current ESMF project allocation is 12,000 core-hours for FY2017. So far, 34,000 core-hours have been used. Requesting more time is fine; however, more information is needed. You say that the tests are running longer than expected. However, going from 34,000 to 350,000 core-hours is quite a jump. Can you show us how this estimate was made, e.g., core-hours for a run, times the number of runs needed? Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 1/23/17, 12:51 PM, "allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> on behalf of accounts(a)lcrc.anl.gov<mailto:[email protected]>" <allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> on behalf of accounts(a)lcrc.anl.gov<mailto:[email protected]>> wrote: Hello, A change in allocation has been requested: Requester: svasquez (Silverio Vasquez) Project: ESMF Title: Earth System Modeling Framework Description: The previously released NUOPC Layer reference API was refined to provide a more object-oriented interface that better reflects the NUOPC Driver, Model, Connector, and Mediator concepts. The NUOPC Driver now allows child components to be added dynamically, supporting the implementation of more flexible applications. String labels are consistently used to identify component instances and initialize/run/finalize phases. The introduction of namespaces allows for more control over automatic field pairing, and LocStreams (a geometric type that can be used to represent a set of disconnected points) can now be transferred between components during initialize. The compliance checker has become aware of the component context and produces more useful output. Finally, some of the utility routines previously contained in the NUOPC Layer have moved into ESMF. In the area of ESMF regridding, a new application, ESMF_Regrid, was added. This command-line tool can be used to regrid a data field defined in a UGRID or GRIDSPEC format file to another field defined in a different file. The ESMF_RegridWeightGen application, which precomputes regridding weights, now supports additional options to i) allow non-conservative regridding on cell center locations in the unstructured case, ii) ignore degenerate cells, and iii) choose between different line options when regridding on a sphere. The ESMF regridding implementation now supports an option for using a first order conservative method for unstructured Meshes built on DOE's MOAB mesh library (the version built on ESMF's native mesh library is still available). ESMF unstructured Meshes have been extended to handle elements that consist of more than one polygon to allow the representation of geographically disconnected areas (e.g. the Hawaiian Islands) as a single element. The ESMF regridding capability was further extended to cover i) ESMF LocStreams, ii) first-order conservative regridding of concave quadrilateral cells, iii) non conservative regridding on Mesh elements with more than four sides, and iv) the use of great circle lines when computing 3D bilinear interpolation weights on a sphere. The ESMF Python interface ESMPy has matured and offers more complete coverage of the ESMF Grid, Mesh, and LocStream classes. It also now offers read methods that allow a Field to be filled with data from a NetCDF file. Anaconda packages are now available for easy installation of ESMPy on Linux and Darwin systems. Currently ESMF is regression tested daily on Blues with: -- gfortran with mvapich2, and mpich3 -- intel with mvapich2 and mpich2 -- nag with mpich2, mpich3, and openmpi -- pgi with mvapich2 and mpich3 On the Blues gfortran, benchmark testing is included to detect any unexpected change in the performance of the software. ESMPy is also tested on Blues with mvapich2. ESMPy is the ESMF Python Regridding inteface. ESMPy testing includes building and installing ESMF with NetCDF, building python, running unit tests, examples and regridding from files tests. On Fusion, ESMF is regression tested with: -- g95 with mvapich2 -- gfortran with mvapich2 and mpich2 -- intel mvapich2 mpich2 . The regression test includes: - building the ESMF software and installing it, - building and testing 6 applications, - building and running system tests, examples and unit tests bundled with the software. The entire test suite is run with debug and optimized settings. In addition, two versions of ESMF are regression tested, the head of the development, and a branch based on the last public release where limited development has continued. Current: undetermined amount Justification: Requested: 350000 A specific reason has been given: The ESMF regression tests are running longer than anticipated. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov<mailto:[email protected]> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov<mailto:[email protected]> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] Project Allocation Request - Mullite
by Roberts, John E. 03 Feb '17

03 Feb '17

Time was granted already, yes. Adam, Is this script still running nightly? -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 1/31/17, 1:27 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> 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" <ango(a)anl.gov> 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" <ango(a)anl.gov> 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: <accounts(a)lcrc.anl.gov> Date: Sat, Oct 1, 2016 at 12:00 AM Subject: [LCRC Accounts] Your LCRC project has been given a new allocation To: ango(a)lcrc.anl.gov 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, support(a)lcrc.anl.gov ________________________________________ 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, "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: 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 Osbornâ€™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 allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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