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

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request - HybridPerov
by Bair, Raymond A. 21 Mar '17

21 Mar '17

Based on email below, the aim is to add 120K (less scaling) usable in Q2 and Q3. This seems reasonable. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago From: Ji-Sang Park <jspark(a)anl.gov> Date: Tuesday, March 21, 2017 at 1:16 PM To: Raymond Bair <rbair(a)anl.gov> Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request - HybridPerov Yes please. Thanks! Ji-Sang On Tue, Mar 21, 2017 at 12:51 PM Bair, Raymond A. <rbair(a)anl.gov<mailto:[email protected]>> wrote: Dear Ji-Sang Park, There are 10 days left in FY2017 Q2 (January-March). So, we want to focus on Q3. We could make your Q3 allocation usable immediately. OK? P.S. In August/September you will need to put in a new request for time in FY2018. Regards, Ray ----------------------------------------- Ray Bair LCRC Argonne National Laboratory and the University of Chicago On 3/21/17, 9:49 AM, "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: jipark (Ji-Sang Park) Project: HybridPerov Title: Computational investigation of optoelectronic properties of hybrid inorganic-organic perovskites Description: A detailed description of the project and its goals. Our aim is to understand the fundamental material properties and to develop a general method to enhance the solar conversion efficiency. Several physical properties need to be investigated. One of the most important properties is the band gap, according to Shockley and Queisser. Shockley and Queisser assumed that lights above the band gap energy are fully absorbed, however, thatâ€™s not the case in the reality: In this context, the absorption coefficient is a necessary fundamental property. To contribute to the solar cell research community, we will attempt to find a strategy to enhance the absorption coefficient of the materials. Computational methods. First-principles calculation based on density functional theory (DFT) is a computational modeling method used to investigate the electronic structure of many-body systems. Performing the DFT calculations, we are planning to investigate the fundamental physical properties of the hybrid perovskites including ferroelectricity, the electronic band gap, and the absorption coefficient. The absorption coefficient will be calculated by using the dielectric function as input. Software requirements. The VASP code is already installed on LCRC clusters, and we have license to run the code. Typical calculation size. 16 cores/node * 8 nodes * 24 hours of run time. Planned Calculations: 1) Investigation of 3d metal alloyed hybrid perovskites: Stability of metal impurities, optolectronic properties, 2) Basic physical properties of mixed anion like CH3NH3PbBrxCl3-x or CH3NH3PbIxCl3-x: the lattice constant and the electronic band gap 3) Effect of molecular orientation on the electronic properties and ferroelectricity Issue on number of k-points. We want to point out that finder k-points grids are needed to obtain smooth dielectric function as compared to total energy calculation. The calculation cost increases with second or third power of the number of k-points, thus more computational cost is required. Expected number of project members: Ji-Sang Park and Maria Chan. Current: undetermined amount Justification: N/A Requested: 120000 A specific reason has been given: Dear person in charge, I've used the computer time for Q1. Can I get another 120,000 hours? Note: Project name : HybridPerov Expected number of project members: Ji-Sang Park and Maria Chan. Requested allocation: 480000 for Q1: 120000 for Q2: 120000 for Q3: 120000 for Q4: 120000 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] [LCRC Accounts] Project Request: PACC
by Bair, Raymond A. 21 Mar '17

21 Mar '17

What we could do here is to scale the 250K request (99%?), and enable use of the time between now and 6/30. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 3/20/17, 4:24 PM, "sjk" <sjk(a)anl.gov> wrote: You are correct. I didn’t realize that Q2 ends in 10 days. Lets just shift it to 250 K in Q3 and 250 K in Q4 and nothing in Q2. Thank you for pointing this out. On Mar 20, 2017, at 4:10 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Stephen, > > I want to make sure I understand your request. > > Q2 is Jan-Mar, Q3 is Apr-Jun, etc. > > You requested 99K to use in the next 10 days. Is that what is intended? > > Regards, > > Ray > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > and the University of Chicago > > > On 3/20/17, 1:39 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 new project on the LCRC cluster has been requested. Please forward > the information on to the LCRC Allocation sub-committee. > > Applicant's name: Stephen Klippenstein > Applicant's institution: ANL > Applicant's division: CSE > Project Name: PACC > Project title: Predictive Automated Combustion Chemistry > Associated funding: DOE-ASCR > Other Systems: group owned linus cluster (48 nodes) > group owned nodes on blues (30 nodes) > I have access to about 1/5 of the CPU on these nodes > Science: To automatically generate high fidelity combustion mechanisms very high-level ab initio theoretical chemical kinetics. > Project description: The recent, largely DOE-supported, rise of theoretical gas phase chemical kinetics to a predictive science allows us to move beyond the empiricism (and concomitant limitations) of all prior mechanism development efforts. We are developing a fuel chemistry code that automatically generates high fidelity combustion mechanisms for user-selected fuels via large-scale, high-level, a priori theoretical chemical kinetics predictions. This code will exploit massively parallel computer architectures to simultaneously examine the hundreds or thousands of relevant chemical reactions, ushering in the wholistic development of mechanisms. Currently, mechanisms are generally validated against experimental data that often falls outside the range of end-use conditions and are developed sequentially one reaction at a time. The enhanced fidelity of a high level theory-derived mechanism, coupled with uncertainty driven improvement schemes, can directly access arbitrary > conditions with dramatically improved and rapidly constructed mechanisms for the end-use conditions. > > The procedure we are developing will involve the iterative application of mechanism generator routines (Reaction Mechanism Generator, RMG), an a priori theoretical kinetics routine (EStokTP), mechanism reduction routines (DRGASA) and chemical system solvers, and uncertainty quantification/global sensitivity analysis (UQ/GSA) software (Dakota). The initial step involves the generation of a reference set of reactions for the mechanism through an automated mechanism generator code (RMG). Currently in RMG, many, if not most, of the rates in this reference mechanism would be generated from crude rules based on analogies from limited data. We will replace these rough estimates with a priori theoretical kinetics predictions (EStokTP) employing a modest level of theoretical kinetics readily implemented for large numbers (1000s) of reactions. The EStokTP code will call various electronic structure codes such as GAUSSIAN, MOLPRO, and/or NWCHEM. With improved rates, RMG will be rerun to > generate a more reliable mechanism and associated theory-based estimates of the uncertainties in the predicted kinetics. The next iterations will selectively refine the mechanism by using GSA techniques under Dakota direction to shrink the uncertainties in mechanistic predictions (through further higher level theoretical evaluations) of key quantities (e.g., ignition delay, flame speeds, and speciation profiles) under arbitrary conditions. The Swift workflow software will be used to control all these codes. > > We with to use blues as the testbed for the initial stages of development of this code. We do not have information on the performance of the code as it is still being developed. However, most of the CPU will be spent on electronic structure calculations that use codes which are commonly used on blues already. Some parts of the code will be single core calculations, but that will likely be only on the order of a few% of the effort. There will be on the order of 10-20 project members. Mostly we will be running jobs that use ~10 to 20 nodes for a few hours at a time. > > > > Industry partnership: > Project URL: > Requested allocation: 499000 > Q1: 0 > Q2: 99000 > Q3: 200000 > Q4: 200000 > Justification: > 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 > _______________________________________________ > 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 21 Mar '17

21 Mar '17

Hello, A change in allocation has been requested: Requester: jipark (Ji-Sang Park) Project: HybridPerov Title: Computational investigation of optoelectronic properties of hybrid inorganic-organic perovskites Description: A detailed description of the project and its goals. Our aim is to understand the fundamental material properties and to develop a general method to enhance the solar conversion efficiency. Several physical properties need to be investigated. One of the most important properties is the band gap, according to Shockley and Queisser. Shockley and Queisser assumed that lights above the band gap energy are fully absorbed, however, that’s not the case in the reality: In this context, the absorption coefficient is a necessary fundamental property. To contribute to the solar cell research community, we will attempt to find a strategy to enhance the absorption coefficient of the materials. Computational methods. First-principles calculation based on density functional theory (DFT) is a computational modeling method used to investigate the electronic structure of many-body systems. Performing the DFT calculations, we are planning to investigate the fundamental physical properties of the hybrid perovskites including ferroelectricity, the electronic band gap, and the absorption coefficient. The absorption coefficient will be calculated by using the dielectric function as input. Software requirements. The VASP code is already installed on LCRC clusters, and we have license to run the code. Typical calculation size. 16 cores/node * 8 nodes * 24 hours of run time. Planned Calculations: 1) Investigation of 3d metal alloyed hybrid perovskites: Stability of metal impurities, optolectronic properties, 2) Basic physical properties of mixed anion like CH3NH3PbBrxCl3-x or CH3NH3PbIxCl3-x: the lattice constant and the electronic band gap 3) Effect of molecular orientation on the electronic properties and ferroelectricity Issue on number of k-points. We want to point out that finder k-points grids are needed to obtain smooth dielectric function as compared to total energy calculation. The calculation cost increases with second or third power of the number of k-points, thus more computational cost is required. Expected number of project members: Ji-Sang Park and Maria Chan. Current: undetermined amount Justification: N/A Requested: 120000 A specific reason has been given: Dear person in charge, I've used the computer time for Q1. Can I get another 120,000 hours? Note: Project name : HybridPerov Expected number of project members: Ji-Sang Park and Maria Chan. Requested allocation: 480000 for Q1: 120000 for Q2: 120000 for Q3: 120000 for Q4: 120000 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] [LCRC Accounts] Project Allocation Request
by Roberts, John E. 20 Mar '17

20 Mar '17

Yes, I’ll make sure the end date reflects 6/30. Adding the time now. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 3/20/17, 4:13 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: Can we make the new 60K good until June 30? ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 3/20/17, 4:12 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: This 60K request looks OK to me. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 3/19/17, 12:58 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: mpfeifle (Mark Pfeifle) Project: pozdyn Title: Dissociation Dynamics of Primary Ozonides in Alkene Ozonolysis Description: The trajectory calculations will be carried out using a self-made driver program by one of our group members (http://tcg.cse.anl.gov/papr/codes/dint.html) It interfaces either the Gaussian 09 or Molpro 2012/2015 program packages to do the actual electronic structure calculations. One typical trajectory run (ca. 1000 time steps using 4 gradient evaluations per iteration) takes about two days on a single processor with density functional theory methods and a moderate-sized one-electron basis set (Gaussian 09). We expect to carry out around 200-300 trajectory runs to achieve statistically significant results. This has to be done for two different transition states that are kinetically relevant. The DFT calculations can be run in parallel in principle. However, according to initial tests, the parallelization efficiency is not optimal for these kind of jobs. Therefore, the quantum-chemical calculations themselves will be run as single-core jobs. Parallelization will be simply achieved by running N separate trajectory jobs on one node (e.g. N=16 for the blues machines). The computational burden within the driver routine is negligible compared to the cost of the electronic structure calculations themselves. In addition to the DFT runs, CASPT2 calculations using Molpro are planned for at least one of the transition states. These are computationally more expensive than DFT calculations, but otherwise the same considerations about parallization apply in this case, too. Presumably, only one member will work on this project. Current: undetermined amount Justification: Requested: 60000 A specific reason has been given: The calculations for one of the transition states involved are twice as expensive as initially anticipated because a slightly different electronic structure method has to be used (UHF vs. RHF). Furthermore, we would like to study the temperature dependence of the dynamics because the initial results at room temperature are very interesting and and promising. 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. 20 Mar '17

20 Mar '17

Can we make the new 60K good until June 30? ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 3/20/17, 4:12 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: This 60K request looks OK to me. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 3/19/17, 12:58 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: mpfeifle (Mark Pfeifle) Project: pozdyn Title: Dissociation Dynamics of Primary Ozonides in Alkene Ozonolysis Description: The trajectory calculations will be carried out using a self-made driver program by one of our group members (http://tcg.cse.anl.gov/papr/codes/dint.html) It interfaces either the Gaussian 09 or Molpro 2012/2015 program packages to do the actual electronic structure calculations. One typical trajectory run (ca. 1000 time steps using 4 gradient evaluations per iteration) takes about two days on a single processor with density functional theory methods and a moderate-sized one-electron basis set (Gaussian 09). We expect to carry out around 200-300 trajectory runs to achieve statistically significant results. This has to be done for two different transition states that are kinetically relevant. The DFT calculations can be run in parallel in principle. However, according to initial tests, the parallelization efficiency is not optimal for these kind of jobs. Therefore, the quantum-chemical calculations themselves will be run as single-core jobs. Parallelization will be simply achieved by running N separate trajectory jobs on one node (e.g. N=16 for the blues machines). The computational burden within the driver routine is negligible compared to the cost of the electronic structure calculations themselves. In addition to the DFT runs, CASPT2 calculations using Molpro are planned for at least one of the transition states. These are computationally more expensive than DFT calculations, but otherwise the same considerations about parallization apply in this case, too. Presumably, only one member will work on this project. Current: undetermined amount Justification: Requested: 60000 A specific reason has been given: The calculations for one of the transition states involved are twice as expensive as initially anticipated because a slightly different electronic structure method has to be used (UHF vs. RHF). Furthermore, we would like to study the temperature dependence of the dynamics because the initial results at room temperature are very interesting and and promising. 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

1 0

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 20 Mar '17

20 Mar '17

This 60K request looks OK to me. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 3/19/17, 12:58 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: mpfeifle (Mark Pfeifle) Project: pozdyn Title: Dissociation Dynamics of Primary Ozonides in Alkene Ozonolysis Description: The trajectory calculations will be carried out using a self-made driver program by one of our group members (http://tcg.cse.anl.gov/papr/codes/dint.html) It interfaces either the Gaussian 09 or Molpro 2012/2015 program packages to do the actual electronic structure calculations. One typical trajectory run (ca. 1000 time steps using 4 gradient evaluations per iteration) takes about two days on a single processor with density functional theory methods and a moderate-sized one-electron basis set (Gaussian 09). We expect to carry out around 200-300 trajectory runs to achieve statistically significant results. This has to be done for two different transition states that are kinetically relevant. The DFT calculations can be run in parallel in principle. However, according to initial tests, the parallelization efficiency is not optimal for these kind of jobs. Therefore, the quantum-chemical calculations themselves will be run as single-core jobs. Parallelization will be simply achieved by running N separate trajectory jobs on one node (e.g. N=16 for the blues machines). The computational burden within the driver routine is negligible compared to the cost of the electronic structure calculations themselves. In addition to the DFT runs, CASPT2 calculations using Molpro are planned for at least one of the transition states. These are computationally more expensive than DFT calculations, but otherwise the same considerations about parallization apply in this case, too. Presumably, only one member will work on this project. Current: undetermined amount Justification: Requested: 60000 A specific reason has been given: The calculations for one of the transition states involved are twice as expensive as initially anticipated because a slightly different electronic structure method has to be used (UHF vs. RHF). Furthermore, we would like to study the temperature dependence of the dynamics because the initial results at room temperature are very interesting and and promising. 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

1 0

[LCRC Accounts] Project Request: PACC
by accounts＠lcrc.anl.gov 20 Mar '17

20 Mar '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: Stephen Klippenstein Applicant's institution: ANL Applicant's division: CSE Project Name: PACC Project title: Predictive Automated Combustion Chemistry Associated funding: DOE-ASCR Other Systems: group owned linus cluster (48 nodes) group owned nodes on blues (30 nodes) I have access to about 1/5 of the CPU on these nodes Science: To automatically generate high fidelity combustion mechanisms very high-level ab initio theoretical chemical kinetics. Project description: The recent, largely DOE-supported, rise of theoretical gas phase chemical kinetics to a predictive science allows us to move beyond the empiricism (and concomitant limitations) of all prior mechanism development efforts. We are developing a fuel chemistry code that automatically generates high fidelity combustion mechanisms for user-selected fuels via large-scale, high-level, a priori theoretical chemical kinetics predictions. This code will exploit massively parallel computer architectures to simultaneously examine the hundreds or thousands of relevant chemical reactions, ushering in the wholistic development of mechanisms. Currently, mechanisms are generally validated against experimental data that often falls outside the range of end-use conditions and are developed sequentially one reaction at a time. The enhanced fidelity of a high level theory-derived mechanism, coupled with uncertainty driven improvement schemes, can directly access arbitrary conditions with dramatically improved and rapidly constructed mechanisms for the end-use conditions. The procedure we are developing will involve the iterative application of mechanism generator routines (Reaction Mechanism Generator, RMG), an a priori theoretical kinetics routine (EStokTP), mechanism reduction routines (DRGASA) and chemical system solvers, and uncertainty quantification/global sensitivity analysis (UQ/GSA) software (Dakota). The initial step involves the generation of a reference set of reactions for the mechanism through an automated mechanism generator code (RMG). Currently in RMG, many, if not most, of the rates in this reference mechanism would be generated from crude rules based on analogies from limited data. We will replace these rough estimates with a priori theoretical kinetics predictions (EStokTP) employing a modest level of theoretical kinetics readily implemented for large numbers (1000s) of reactions. The EStokTP code will call various electronic structure codes such as GAUSSIAN, MOLPRO, and/or NWCHEM. With improved rates, RMG will be rerun to generate a more reliable mechanism and associated theory-based estimates of the uncertainties in the predicted kinetics. The next iterations will selectively refine the mechanism by using GSA techniques under Dakota direction to shrink the uncertainties in mechanistic predictions (through further higher level theoretical evaluations) of key quantities (e.g., ignition delay, flame speeds, and speciation profiles) under arbitrary conditions. The Swift workflow software will be used to control all these codes. We with to use blues as the testbed for the initial stages of development of this code. We do not have information on the performance of the code as it is still being developed. However, most of the CPU will be spent on electronic structure calculations that use codes which are commonly used on blues already. Some parts of the code will be single core calculations, but that will likely be only on the order of a few% of the effort. There will be on the order of 10-20 project members. Mostly we will be running jobs that use ~10 to 20 nodes for a few hours at a time. Industry partnership: Project URL: Requested allocation: 499000 Q1: 0 Q2: 99000 Q3: 200000 Q4: 200000 Justification: 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

1 0

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 19 Mar '17

19 Mar '17

Hello, A change in allocation has been requested: Requester: mpfeifle (Mark Pfeifle) Project: pozdyn Title: Dissociation Dynamics of Primary Ozonides in Alkene Ozonolysis Description: The trajectory calculations will be carried out using a self-made driver program by one of our group members (http://tcg.cse.anl.gov/papr/codes/dint.html) It interfaces either the Gaussian 09 or Molpro 2012/2015 program packages to do the actual electronic structure calculations. One typical trajectory run (ca. 1000 time steps using 4 gradient evaluations per iteration) takes about two days on a single processor with density functional theory methods and a moderate-sized one-electron basis set (Gaussian 09). We expect to carry out around 200-300 trajectory runs to achieve statistically significant results. This has to be done for two different transition states that are kinetically relevant. The DFT calculations can be run in parallel in principle. However, according to initial tests, the parallelization efficiency is not optimal for these kind of jobs. Therefore, the quantum-chemical calculations themselves will be run as single-core jobs. Parallelization will be simply achieved by running N separate trajectory jobs on one node (e.g. N=16 for the blues machines). The computational burden within the driver routine is negligible compared to the cost of the electronic structure calculations themselves. In addition to the DFT runs, CASPT2 calculations using Molpro are planned for at least one of the transition states. These are computationally more expensive than DFT calculations, but otherwise the same considerations about parallization apply in this case, too. Presumably, only one member will work on this project. Current: undetermined amount Justification: Requested: 60000 A specific reason has been given: The calculations for one of the transition states involved are twice as expensive as initially anticipated because a slightly different electronic structure method has to be used (UHF vs. RHF). Furthermore, we would like to study the temperature dependence of the dynamics because the initial results at room temperature are very interesting and and promising. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

1 0

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 10 Mar '17

10 Mar '17

I agree. Since he did not reply to my queries, we assume that the 300K was for 7 months, so 50K is OK for 1 month. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 3/10/17, 1:08 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Aithal, Shashikant M." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of aithal(a)cels.anl.gov> wrote: John: Something like 50K (or less if the core feels otherwise) maybe appropriate between now and March 31st. Shashi ________________________________________ From: allocations-admins-bounces(a)lcrc.anl.gov [allocations-admins-bounces(a)lcrc.anl.gov] on behalf of Roberts, John E. [jeroberts(a)anl.gov] Sent: Friday, March 10, 2017 1:03 PM To: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request Looks like this one slipped through the cracks. What should we approve? Thanks. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 3/3/17, 10:06 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: 300000 A specific reason has been given: I have run out of my core-hours for this project. I request to have additional core-hours from now. 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 Aithal, Shashikant M. 10 Mar '17

10 Mar '17

John: Something like 50K (or less if the core feels otherwise) maybe appropriate between now and March 31st. Shashi ________________________________________ From: allocations-admins-bounces(a)lcrc.anl.gov [allocations-admins-bounces(a)lcrc.anl.gov] on behalf of Roberts, John E. [jeroberts(a)anl.gov] Sent: Friday, March 10, 2017 1:03 PM To: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request Looks like this one slipped through the cracks. What should we approve? Thanks. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 3/3/17, 10:06 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: 300000 A specific reason has been given: I have run out of my core-hours for this project. I request to have additional core-hours from now. 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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