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

Re: [allocations-admins] [LCRC alloc-com] Project Allocation Request for Meso_Nuclear - decision needed
by Roberts, John E. 24 Apr '17

24 Apr '17

This allocation has been granted for Q3. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 4/23/17, 1:23 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: Thank you all for responding so quickly. We will implement Steve’s proposal: 160K for Q3 240K for Q4 Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 4/21/17, 3:51 PM, "alloc-com-bounces(a)lists.lcrc.anl.gov on behalf of Min, Mi Sun" <alloc-com-bounces(a)lists.lcrc.anl.gov on behalf of mmin(a)mcs.anl.gov> wrote: I'm also fine with it -- Misun ________________________________________ From: alloc-com-bounces(a)lists.lcrc.anl.gov [alloc-com-bounces(a)lists.lcrc.anl.gov] on behalf of Babnigg, Gyorgy [gbabnigg(a)anl.gov] Sent: Friday, April 21, 2017 3:00 PM To: alloc-com(a)lists.lcrc.anl.gov Subject: Re: [LCRC alloc-com] Project Allocation Request for Meso_Nuclear - decision needed It is OK with me -----Original Message----- From: alloc-com-bounces(a)lists.lcrc.anl.gov [mailto:[email protected]] On Behalf Of Wagner, Albert F. Sent: Friday, April 21, 2017 2:52 PM To: alloc-com(a)lists.lcrc.anl.gov Subject: Re: [LCRC alloc-com] Project Allocation Request for Meso_Nuclear - decision needed This is OK with me. Al On 4/21/17, 2:47 PM, "alloc-com-bounces(a)lists.lcrc.anl.gov on behalf of North, Michael" <alloc-com-bounces(a)lists.lcrc.anl.gov on behalf of north(a)anl.gov> wrote: >This is fine with me too. > >Mike >________________________________________ >From: alloc-com-bounces(a)lists.lcrc.anl.gov >[alloc-com-bounces(a)lists.lcrc.anl.gov] on behalf of Toby, Brian H. >[toby(a)anl.gov] >Sent: Friday, April 21, 2017 2:47 PM >Cc: alloc-com(a)lists.lcrc.anl.gov >Subject: Re: [LCRC alloc-com] Project Allocation Request for >Meso_Nuclear >- decision needed > >no objection to this: > >> On Apr 21, 2017, at 2:41 PM, Steven C. Pieper <spieper(a)anl.gov> wrote: >> >> He says the 400K is for Q3 and Q4. There are ~5 months in that so >>80K/month. >> So I would give him 160K - scaling factor for Q3. >> >> Steve >> >> Steven C. Pieper, Senior Physicist Emeritus: >>spieper(a)anl.gov >> Argonne National Laboratory, Physics Division, Bldg. 203, Argonne, IL >>60439 >> Phone: 630-252-4232 Fax -6008 Secretary, Debra Beres, >>-4100 >> http://www.phy.anl.gov/theory/staff/scp.html >> >> On 04/21/17 14:38, Bair, Raymond A. wrote: >>> Dear LCRC Allocations Committee, >>> >>> Linyun Liang is requesting 400K more core-hours in Q3 for project >>>Meso_Nuclear. He has used 125K to date in FY2017. The extra time >>>request is at the bottom, with additional info above it. >>> >>> Should we grant this request? Please respond by COB 4/25/17 (Tuesday). >>> >>> Regards, >>> >>> Ray >>> >>> >>> ----------------------------------------- >>> Ray Bair >>> Argonne National Laboratory >>> and the University of Chicago >>> >>> On 4/21/17, 10:26 AM, "Liang, Linyun" <linyun(a)mcs.anl.gov> wrote: >>> >>> Dear Ray, >>> Thank you very much for the information. >>> I am currently using a 2D finite element code (in Moose >>>framework) developed in INL. It is a parallel code. I am using this >>>code to simulate the microstructure evolution, i.e., grain growth >>>with the gas bubbles seeded on the grain boundaries. The multiple >>>grains and bubbles in the simulation require large computational >>>resources. For example, I run a single simulation using 4 note and 16 >>>cores will need around 20 hours. Around 200 runs are required to >>>simulate the effect of different grain size and grain shape, grain >>>boundary energy, gas bubble size and shape, porosity, the temperature >>>on the thermal conductivity of the materials. The total core-hours is >>>256000. And also I will need around 144,000 core-hours to debug and >>>test the algorithm and code. In conclusion, the total core-hours >>>requested for this project throughout the Q3 and Q4 will be 400,000 core-hours. >>> Please let me know if more information is needed. Thanks >>>again. >>> Best regards, >>> Linyun >>> ______________ >>> On 4/20/17, 1:15 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: 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 s >> yst >>> 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: 400000 >>> A specific reason has been given: >>> My current allocation hours have run out. I am requesting more >>>allocation hours for Q3 since I am running large simulations recently. >>> 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 >>> >>> _______________________________________________ >>> alloc-com mailing list >>> alloc-com(a)lists.lcrc.anl.gov >>> https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com >> >> >> _______________________________________________ >> alloc-com mailing list >> alloc-com(a)lists.lcrc.anl.gov >> https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com > >_______________________________________________ >alloc-com mailing list >alloc-com(a)lists.lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com >_______________________________________________ >alloc-com mailing list >alloc-com(a)lists.lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com _______________________________________________ alloc-com mailing list alloc-com(a)lists.lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com _______________________________________________ alloc-com mailing list alloc-com(a)lists.lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com _______________________________________________ alloc-com mailing list alloc-com(a)lists.lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com _______________________________________________ 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 alloc-com] Project Allocation Request for Meso_Nuclear - decision needed
by Bair, Raymond A. 23 Apr '17

23 Apr '17

Thank you all for responding so quickly. We will implement Steve’s proposal: 160K for Q3 240K for Q4 Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 4/21/17, 3:51 PM, "alloc-com-bounces(a)lists.lcrc.anl.gov on behalf of Min, Mi Sun" <alloc-com-bounces(a)lists.lcrc.anl.gov on behalf of mmin(a)mcs.anl.gov> wrote: I'm also fine with it -- Misun ________________________________________ From: alloc-com-bounces(a)lists.lcrc.anl.gov [alloc-com-bounces(a)lists.lcrc.anl.gov] on behalf of Babnigg, Gyorgy [gbabnigg(a)anl.gov] Sent: Friday, April 21, 2017 3:00 PM To: alloc-com(a)lists.lcrc.anl.gov Subject: Re: [LCRC alloc-com] Project Allocation Request for Meso_Nuclear - decision needed It is OK with me -----Original Message----- From: alloc-com-bounces(a)lists.lcrc.anl.gov [mailto:[email protected]] On Behalf Of Wagner, Albert F. Sent: Friday, April 21, 2017 2:52 PM To: alloc-com(a)lists.lcrc.anl.gov Subject: Re: [LCRC alloc-com] Project Allocation Request for Meso_Nuclear - decision needed This is OK with me. Al On 4/21/17, 2:47 PM, "alloc-com-bounces(a)lists.lcrc.anl.gov on behalf of North, Michael" <alloc-com-bounces(a)lists.lcrc.anl.gov on behalf of north(a)anl.gov> wrote: >This is fine with me too. > >Mike >________________________________________ >From: alloc-com-bounces(a)lists.lcrc.anl.gov >[alloc-com-bounces(a)lists.lcrc.anl.gov] on behalf of Toby, Brian H. >[toby(a)anl.gov] >Sent: Friday, April 21, 2017 2:47 PM >Cc: alloc-com(a)lists.lcrc.anl.gov >Subject: Re: [LCRC alloc-com] Project Allocation Request for >Meso_Nuclear >- decision needed > >no objection to this: > >> On Apr 21, 2017, at 2:41 PM, Steven C. Pieper <spieper(a)anl.gov> wrote: >> >> He says the 400K is for Q3 and Q4. There are ~5 months in that so >>80K/month. >> So I would give him 160K - scaling factor for Q3. >> >> Steve >> >> Steven C. Pieper, Senior Physicist Emeritus: >>spieper(a)anl.gov >> Argonne National Laboratory, Physics Division, Bldg. 203, Argonne, IL >>60439 >> Phone: 630-252-4232 Fax -6008 Secretary, Debra Beres, >>-4100 >> http://www.phy.anl.gov/theory/staff/scp.html >> >> On 04/21/17 14:38, Bair, Raymond A. wrote: >>> Dear LCRC Allocations Committee, >>> >>> Linyun Liang is requesting 400K more core-hours in Q3 for project >>>Meso_Nuclear. He has used 125K to date in FY2017. The extra time >>>request is at the bottom, with additional info above it. >>> >>> Should we grant this request? Please respond by COB 4/25/17 (Tuesday). >>> >>> Regards, >>> >>> Ray >>> >>> >>> ----------------------------------------- >>> Ray Bair >>> Argonne National Laboratory >>> and the University of Chicago >>> >>> On 4/21/17, 10:26 AM, "Liang, Linyun" <linyun(a)mcs.anl.gov> wrote: >>> >>> Dear Ray, >>> Thank you very much for the information. >>> I am currently using a 2D finite element code (in Moose >>>framework) developed in INL. It is a parallel code. I am using this >>>code to simulate the microstructure evolution, i.e., grain growth >>>with the gas bubbles seeded on the grain boundaries. The multiple >>>grains and bubbles in the simulation require large computational >>>resources. For example, I run a single simulation using 4 note and 16 >>>cores will need around 20 hours. Around 200 runs are required to >>>simulate the effect of different grain size and grain shape, grain >>>boundary energy, gas bubble size and shape, porosity, the temperature >>>on the thermal conductivity of the materials. The total core-hours is >>>256000. And also I will need around 144,000 core-hours to debug and >>>test the algorithm and code. In conclusion, the total core-hours >>>requested for this project throughout the Q3 and Q4 will be 400,000 core-hours. >>> Please let me know if more information is needed. Thanks >>>again. >>> Best regards, >>> Linyun >>> ______________ >>> On 4/20/17, 1:15 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: 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 s >> yst >>> 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: 400000 >>> A specific reason has been given: >>> My current allocation hours have run out. I am requesting more >>>allocation hours for Q3 since I am running large simulations recently. >>> 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 >>> >>> _______________________________________________ >>> alloc-com mailing list >>> alloc-com(a)lists.lcrc.anl.gov >>> https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com >> >> >> _______________________________________________ >> alloc-com mailing list >> alloc-com(a)lists.lcrc.anl.gov >> https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com > >_______________________________________________ >alloc-com mailing list >alloc-com(a)lists.lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com >_______________________________________________ >alloc-com mailing list >alloc-com(a)lists.lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com _______________________________________________ alloc-com mailing list alloc-com(a)lists.lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com _______________________________________________ alloc-com mailing list alloc-com(a)lists.lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com _______________________________________________ alloc-com mailing list alloc-com(a)lists.lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com

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Re: [allocations-admins] FW: LCRC allocation
by Roberts, John E. 20 Apr '17

20 Apr '17

User had a typo in his commands. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov From: <allocations-admins-bounces(a)lcrc.anl.gov> on behalf of "Roberts, John E." <jeroberts(a)anl.gov> Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Date: Thursday, April 20, 2017 at 3:36 PM To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Subject: Re: [allocations-admins] FW: LCRC allocation This came in as a ticket and I responded to the user. Not sure why they think this is the case: [roberts@blogin4 ~]$ lcrc-qbank -q balance -p SHARP_ARC Project Balance (corehours) ------------------------- ------------------- SHARP_ARC 106959 -- 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, April 20, 2017 at 1:56 PM To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Subject: [allocations-admins] FW: LCRC allocation On 4/20/17, 1:42 PM, "Yu, Yiqi" <yyu(a)anl.gov<mailto:[email protected]>> wrote: Hi, It seems the new second-half allocation for project SHARP_ARC has not been provided yet. Can any one help? Thanks Yiqi Yu, PhD Nuclear Engineering Division Argonne National Laboratory 9700 S Cass Ave Bldg 208 Argonne, IL 60439-4842 www.anl.gov Office: +1-630-252-1604 yyu(a)anl.gov

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FW: [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 20 Apr '17

20 Apr '17

My inquiry to Linyun Liang . . . ----------------------------------------- Ray Bair Argonne National Laboratory On 4/20/17, 4:16 PM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: Dear Linyun Liang, This large a request needs to be approved by the whole LCRC Allocations Committee. The Committee will need more information than you provided to justify the request. For example, is there a deadline driving the computing time requirements? Have you successfully extended the model to 3D and parallelized it to run efficiently on many cores at once? How many runs do you need to make to complete this study? How many Blues nodes will each run use? How long is a typical run? Note that Blues nodes have 16 cores each, and you should use as many nodes in a run as can be efficiently employed. Best regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 4/20/17, 1:15 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: 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: 400000 A specific reason has been given: My current allocation hours have run out. I am requesting more allocation hours for Q3 since I am running large simulations recently. 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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Re: [allocations-admins] FW: LCRC allocation
by Roberts, John E. 20 Apr '17

20 Apr '17

This came in as a ticket and I responded to the user. Not sure why they think this is the case: [roberts@blogin4 ~]$ lcrc-qbank -q balance -p SHARP_ARC Project Balance (corehours) ------------------------- ------------------- SHARP_ARC 106959 -- 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, April 20, 2017 at 1:56 PM To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Subject: [allocations-admins] FW: LCRC allocation On 4/20/17, 1:42 PM, "Yu, Yiqi" <yyu(a)anl.gov<mailto:[email protected]>> wrote: Hi, It seems the new second-half allocation for project SHARP_ARC has not been provided yet. Can any one help? Thanks Yiqi Yu, PhD Nuclear Engineering Division Argonne National Laboratory 9700 S Cass Ave Bldg 208 Argonne, IL 60439-4842 www.anl.gov Office: +1-630-252-1604 yyu(a)anl.gov

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FW: LCRC allocation
by Bair, Raymond A. 20 Apr '17

20 Apr '17

On 4/20/17, 1:42 PM, "Yu, Yiqi" <yyu(a)anl.gov<mailto:[email protected]>> wrote: Hi, It seems the new second-half allocation for project SHARP_ARC has not been provided yet. Can any one help? Thanks Yiqi Yu, PhD Nuclear Engineering Division Argonne National Laboratory 9700 S Cass Ave Bldg 208 Argonne, IL 60439-4842 www.anl.gov Office: +1-630-252-1604 yyu(a)anl.gov

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 20 Apr '17

20 Apr '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: 400000 A specific reason has been given: My current allocation hours have run out. I am requesting more allocation hours for Q3 since I am running large simulations recently. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: PROTEUS_APP
by accounts＠lcrc.anl.gov 11 Apr '17

11 Apr '17

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: Gerardo Aliberti Applicant's institution: ANL Applicant's division: NE Project Name: PROTEUS_APP Project title: PROTEUS applications to the analysis of AmBB performances in the ASTRID reactor Associated funding: DOE-NE Nuclear Energy Advanced Modeling & Simulation (NEAMS) Other Systems: NE Division clusters Science: The Evaluation and Screening study performed by the Fuel Cycle Technology Office of the U.S. Department of Energy identified continuous recycling of uranium together with plutonium and/or transuranic elements in fast reactors, either alone or with supporting thermal reactors, as the most promising options for improving resource utilization and reducing high-level waste (HLW) generation. One potential path investigated in France considers Am-only recycle in Americium Bearing Blankets (AmBB) and direct disposal of Np and Cm. This allows recycling Am in a few specific radial blanket assemblies of a fast reactor, minimizing the repository impacts by transmuting Am, minimizing fuel handling impacts from Cm, and minimizing impacts on reactor performance and safety. In this context, reactor physics and fuel cycle analyses are conducted to assess different minor actinide (MA) transmutation strategies and to identify the irradiation experiments needed. Particularly, the AmBB transmutation performances are being evaluated in the 1500 MWth ASTRID and the 1000 MWth Advanced Burner Reactor (ABR). For this type of analysis, it is crucial to get detailed information on the neutronic performances of the Americium Bearing Blankets (AmBB). The current suite of deterministic neutronic codes traditionally used (namely REBUS-3) is poorly suited for performing such analysis, especially for pin-wise depletion calculations. On the other hand, Monte Carlo codes have the potential for providing invaluable information but at the price of large computational cost in order to reduce the statistical uncertainty in a fine-mesh pin-wise model that makes this type of simulations very unpractical o perform. Advanced code systems developed in the framework of the NEAMS project such as PROTEUS appear very promising since they allow detailed modeling while taking advantage of the features of a deterministic approach. Based on applications to simplified reactor models, it has been demonstrated that the PROTEUS code has the capabilities to perform neutronic calculations for detailed geometry models with explicit pin by pin representation, similarly to Monte Carlo codes. Particularly, PROTEUS is able to compute pin by pin neutronic features, such as pin-wise power/flux and neutron spectra. Thus, it is considered of great interest to benefit of the PROTEUS capabilities for the evaluation of the neutronic performances of the Americium Bearing Blankets (AmBB) in the ASTRID reactor. Unfortunately, pin by pin simulations for reactors of the ASTRID size with the PROTEUS code are computationally very demanding in terms of memory and require the use of a significant number of processors. It is a practically impossible to run such simulations on the machines currently available at the NE division. Thus, the accomplishment of the discussed analysis would be possible only through the use of high perfor mant machines, such as the blues supercomputer at Laboratory Computing Resource Center. Project description: The planned studies focus primarily on customer-oriented applications of the high fidelity PROTEUS neutron transport code. Such applications would be also used as further validation of the performances of the code that currently is in the final development stage. Simulations will be first performed using low transport approximation orders (angular flux expansion, anisotropic scattering, energy groups, etc.) for a reactor model where the explicit pin by pin modeling will be limited to a single target blanket assembly. The impact of tighter calculation options (both for mesh refinement and transport approximation orders) will be gradually investigated in a successive phase. The requested allocation is essential for the discussed applications. PROTEUS is regularly compiled on Blues. This project will be performed by 1-2 analysts in the NE Division. Industry partnership: Project URL: Requested allocation: 500000 Q1: 0 Q2: 0 Q3: 250000 Q4: 250000 Justification: Current applications of PROTEUS code are highly focused on solving challenge problems for customers and code validation. Past efforts were mostly focused on code development, as there was a major release, and so computational requirements were lower than presently needed. Storage requirements: 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

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 11 Apr '17

11 Apr '17

Hello, A change in allocation has been requested: Requester: xud (Dongwei Xu) Project: CrysGrowKMC Title: Kinetic Monte Carlo simulation on the crystal thin film growth Description: The project started from the beginning of 2015 and we have performed calculations using Kinetic Monte Carlo simulation on the thin film growth on c- and m-planes of GaN. Next, we will study the time correlation of the surface step evolutions at equilibrium and during the growth. We will also study the situation when evaporation and condensation are both included in the model. The Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) will be used to do the simulation. SPPARKS is an open source code developed at Sandia National Lab. It is installed at LCRC and we can modify the code to install in our own directory as needed. The code can only ran in one single core when the atom deposition is included. However, we have written a parallel script to run 16 (or any other) single jobs at the same time using the same node. The computation time is size and parameters dependent. The typical running time is 15 hours for one simulation condition and there are about 64 different situations for both c- and m-planes. Matlab, which is also installed at LCRC, is used to do the analysis. We can only use single core right now and it is very memory consuming (sometimes, we need to use BIGgpu). We plan to include the evaporation in our simulation, which is more time consuming. For each configuration, we need about 25 hours of run time when using 16 cores. Therefore, expected time estimate for simulation with evaporation is (16 cores/node * 25 hours of run time *64*2) 512,00 core-hours. We would also study the steps and the time correlation for both c- and m-planes, which needs about 102,400 core-hours. The time needed for the matlab program is about (16 cores/node * 3 hours of run time *64*3*2) 18,432 core-hours. We also want to do some tests on larger system sizes, which adds about 20,000 core-hours. The total time requested is about 200,000 core-hours. There will be two to three members in the project. Current: undetermined amount Justification: Requested: 400000 A specific reason has been given: The 3000 core-hours was used up and I need more computation time to continuous my research. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 07 Apr '17

07 Apr '17

Hello, A change in allocation has been requested: Requester: qiaobf (Baofu Qiao) Project: DMDOHEMA_1 Title: Metal Ion Transport through Nano-Structured Lipophilic Systems: Atomistic MD Simulations Description: In the last one year, large-scale atomistic molecular dynamics (MD) simulations were performed using the LCRC cluster. In the simulations, we were aiming to couple computer simulations with synchrotron X-ray scattering technique to understand the aggregation behaviors of lanthanide metal-bearing systems. These systems root their significant role in the refinery of lanthanide metals using the solvent extraction technique. We have shown the large-scale MD simulations are able to reproduce the X-ray scattering data (e.g., SAXS). Consequently, the experimental structural feature could be inferred from the simulation structures. Moreover, the energetics which drive the metal transport from aqueous phase to organic phase have been explained. We have published two papers, and submitted one paper. We are currently preparing some manuscripts, which will be submitted soon. Detailed discussion have been provided in the progress report. In the coming facial year, we are aiming to study two projects. In the first project, we are planning to study the interfacial behavior of alcohol at water-organic interface. The role of water-organic interface for the metal separations in the solvent extraction process is still unknown to us. In the present project, we are studying a simple model system of alcohol/water/organic biphasic solution. We are aiming to study the surface activity of alcohol molecules at water-organic interface. Alcohol molecular was sometimes used as co-extractant to enhance the transport kinetics of metal from aqueous phase to organic phase. In our preliminary simulations using the classical pairwise CGenFF force field, the aggregation of alcohol was observed to form a monolayer at the water-dodecane biphasic solution. More interestingly, a second layer of alcohol is also observed in some systems, even though it is relatively very weak. This suggests that the alcohols are preorganized into an asy mmetric bilayer at the water-organic interface, which might explain the elevated extraction kinetics of metal transport across the interface. Such an asymmetric bilayer has never been reported to the best of our knowledge. In the coming facial year, we are aiming to run MD simulations using polarizable force field. These polarizable force field simulations will be used to double check the influences of the simulations force field. In these project, polarizable molecular dynamics (MD) simulations will be performed using the Drude force field. Drude force field has been well developed for simple systems as in the present project. We will run the simulations using the NAMD simulation package. The NAMD package supports Drude force field, and scales well up to thousands of CPUs. High impact publications are expected based on the novel finding, and its significance in both the fundamental research and technical application. In the second project, we are aiming to continue our existing project to study the surface feature of metallate (platinum group metal). In collaboration with the SFG experiments led by Dr. Ahmet Uysal (Assistant Chemist at CSE), we are aiming to study the surface aggregation feature of different metallate (i.e, PtCl62- and PdCl42-), and understand their roles of in metallate separation. We have obtained some results. And Some more simulations are planned to complete the project. Some papers are expected when appropriate. Current: undetermined amount Justification: Note that this account (DMDOHEMA_1) was very recently granted 200,000 CPU hours. Therefore, I am not asking for the allocation for the first two quarters. Requested: 200000 A specific reason has been given: Hi John, I just see that my allocation is zero. Please provide me 200,000 CPU hours. I am currently working on one project. Thanks. regards, Baofu This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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