February 2016 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] [LCRC Accounts] Project Request: A-PIG
by John Blaas 29 Feb '16

29 Feb '16

Project created and 100k granted for the remainder of Q2. JB On Mon, Feb 29, 2016 at 9:11 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This is Sven's postdoc. Lets provide the 100K for Q2. > > Ray > > > > > On 2/26/16, 3:51 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: Torsten Bosse >>Applicant's institution: ANL >> Applicant's division: MCS >> Project Name: A-PIG >> Project title: Asynchronous Piggyback >> Associated funding: >> Other Systems: N/A >> Science: The One-shot method for design optimization >>problems has been successfully implemented for various physical >>applications. To this end, a slowly convergent primal fixed-point >>iteration of the underlying state equation is augmented by an adjoint >>iteration and a corresponding preconditioned design update. Besides a >>suitable choice for the preconditioner, a 'correct' sequencing of the >>steps of the three iterations is most important to allow for an efficient >>optimization method. >>The steps of the three iterations can be performed in various ways, e.g., >>in parallel, sequential, or combinations thereof. Naturally, each of the >>steps/tasks has to be allocated to a certain amount of computational >>resources on HPC platforms. This leads to the problem that either parts >>of the resources need to be reallocated to another task or that some of >>them are idle for a certain amount of time and, thus, performance loss. >>Therefore, we investigate an asynchronous, parallel One-shot updating >>scheme with load-balancing. >>This LCRC project is focused on the validation of several theoretical >>assumptions for the considered optimization method. >> Project description: In this project we mainly investigate >>an asynchronous piggyback approach >>without the optimization update, i.e., we only consider a parallel >>evaluation of a simulation code and its corresponding adjoint code. >> >>We will perform several experiments for >>a number of different load-balances for the two tasks/codes and compare >>the measured (real) run-times with the results predicted by our >>theoretical models, which are based on the scaling behavior of the >>simulation/adjoint code. >> >>Thus, part of the requested allocation time will also be used to >>investigate this scaling behavior. >> >> >> >> >> Industry partnership: >> Project URL: >> Requested allocation: 300000 >> Q1: 0 >> Q2: 100000 >> Q3: 100000 >> Q4: 100000 >> 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 > > _______________________________________________ > 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 John Blaas 29 Feb '16

29 Feb '16

50k granted to Comp_POP_Catalysts for the rest of the year. JB On Mon, Feb 29, 2016 at 9:09 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Looks OK to me. Suggest we approve. > > Ray > > > > On 2/26/16, 1:59 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: kongf (Fanjie Kong) >> Project: Comp_POP_Catalysts >> Title: Computational studies of copper metalated >>catechol-containing porous organic polymers catalysts >> Description: The planned computations will explore the structural, >>energetic, electronic, and catalytic functionality of copper incorporated >>catechol-containing POPs. Our studies will include the investigation of >>the structure and electronic structure, e.g. the charge state, along with >>the chemical functionality of active sites, composed of single or two >>copper atoms, incorporated onto catechol-containing POPs. The effects of >>ligands on these physical and chemical properties will also be explored. >>One of the candidates for catalytic transformations to be tested is the >>selective oxidation of benzyl alcohol to benzaldehyde. The activity and >>selectivity difference in the oxidation reaction of benzyl alcohol >>between single and two copper atoms containing catechol-containing POPs >>will be compared and explained, in correlation with the structural, >>charge and electronic structure analysis. The choices for the >>catechol-containing POPs and catalytic transformations are ma >>de based on the planned experimental investigations, some of which are >>currently undergoing. >> >>Within the planned studies, the issues that will be addressed are: >> >>1) Activity and selectivity of single and two copper atoms containing >>catechol-containing POPs in the oxidation of benzyl alcohol. In this >>respect, computations have been partly performed for optimizing single >>and two copper atoms incorporated into catechol-containing POPs. These >>studies have been extended to single and two copper atoms containing >>catechol-containing POPs decorated with H2O, CH3OH and CH3CN as ligands. >> >>2) Use of oxygen molecule to probe the oxygen activation of copper sites >>of single and two atoms supported on catechol-containing POPs. Here we >>plan to explore the most preferred adsorption form (molecular adsorption >>or dissociative adsorption), the most preferred adsorption conformation >>and the reaction pathway for adsorption. For this purpose some >>computations have been performed, where the potential energy surfaces are >>studied as a function of the distance between the mass center of oxygen >>molecule and copper for single copper catechol-containing POPs (the mass >>center of two copper atoms catechol-containing POPs). >> >>3) Use of benzyl alcohol, in particular the concentration as a >>selectivity knob for selective oxidation of benzyl alcohol. We will >>particularly address the energetics of the benzyl alcohol adsorption as a >>function of benzyl alcohol concentration. >> >>4) Our calculations on DFT-based assignment of infrared (IR) spectra of >>catecholate POP have shown an excellent agreement with the measured >>spectra. Hence, we aim to use the computed and the measured IR spectra as >>a tool for identification of the actual conformations of single and two >>copper atoms containing catechol-containing POPs. >> >>The computational studies of the structural, energetic, and electronic >>structure aspects will be performed using density functional theory. The >>packages that will be utilized include VASP, NWChem, CP2k and Crystal. >>Naturally, we will benefit from the efficient scaling of the codes and >>take advantage of it in order to explore systems with still increasing >>number of atoms. Thus in our project: 1) The study of the structural and >>electronic properties for single and two copper atoms containing >>catechol-containing POPs, and 2) the relation of these properties with >>the catalytic functionality, are research subjects which suit well with >>the high-performance infrastructure of the LCRC computational resources. >> Current: undetermined amount >>Justification: The scaling efficiency on Fusion was tested using the code >>NWCHEM in geometry optimization of single copper catechol porous organic >>polymer, which contain a total of 95 atoms: 40 atoms of H (2 basis >>function per H), 49 atoms of C (14 basis function per C), 4 atoms of O >>(14 basis function per O) and 2 atoms of Cu (35 basis function per Cu); a >>total of 962 basis functions. Substantial speed-up is achieved with the >>increase in the number of cores: >> >>Cores Average SCF cycle (s) >>96 1500 >>128 1000 >> >> Requested: 50000 >> >>A specific reason has been given: >>More calculations are needed to identify the structures of two copper >>containing catecholPOPs with ligands.The allocation time for the second >>quarter was used up. Additional computation time is needed to finish >>the calculations. >> >>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 John Blaas 29 Feb '16

29 Feb '16

100k Granted to Materials_Genome_SCs for the rest of the year. JB On Thu, Feb 25, 2016 at 3:00 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Looking at the recent usage, I think we can approve the 100K. > > Ray > > > > > > On 2/25/16, 1:31 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: botana (Antia Sanchez Botana) >> Project: Materials_Genome_SCs >> Title: Materials Genome Approach for Discovery of HTS >> Description: We intend to create a framework for designing novel >>superconductors combining first principles electronic-structure tools, >>materials databases, and evolutionary algorithms, capable of exploring >>large configurational spaces. >> >>In a first stage, this framework will be applied to transition metal >>nitrochlorides (TNCl (T= Ti, Zr, Hf)) and cuprates. We will use different >>doping mechanisms and atomic substitutions to design novel compositions. >>We will screen for local, configurational and thermodynamic stability to >>isolate new compounds with high probabibility of synthesis. >> >>We will intensively use DFT codes such as VASP, WIEN2k and Quantum >>Espresso as well as crystal structure prediction methods that merge ab >>initio total energy calculations and a specific evolutionary algorithm >>like USPEX, CALYPSO and MAISE. These have been proven to be efficient for >>systems with up to 100-200 atoms/cell. Jobs requesting up to 10 nodes >>will be launched for a typical DFT-based calculation. >> >>We plan to run intensive calculations of a 1000 different compounds >>containing up to 150 atoms/cell each. These calculations have proven to >>be efficiently run in related clusters in NERSC. >> >> >> Current: undetermined amount >>Justification: >> >> Requested: 100000 >> >>A specific reason has been given: >>Due to computationally demanding calculations on large supercells of >>layered nickelates I reached the allocation limit of my project and I >>need additional time in order to be able to pursue the study of these >>layered nickelates and identify their similarities with the cuprates. >> >>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 Request: A-PIG
by Bair, Raymond A. 29 Feb '16

29 Feb '16

This is Sven's postdoc. Lets provide the 100K for Q2. Ray On 2/26/16, 3:51 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: Torsten Bosse >Applicant's institution: ANL > Applicant's division: MCS > Project Name: A-PIG > Project title: Asynchronous Piggyback > Associated funding: > Other Systems: N/A > Science: The One-shot method for design optimization >problems has been successfully implemented for various physical >applications. To this end, a slowly convergent primal fixed-point >iteration of the underlying state equation is augmented by an adjoint >iteration and a corresponding preconditioned design update. Besides a >suitable choice for the preconditioner, a 'correct' sequencing of the >steps of the three iterations is most important to allow for an efficient >optimization method. >The steps of the three iterations can be performed in various ways, e.g., >in parallel, sequential, or combinations thereof. Naturally, each of the >steps/tasks has to be allocated to a certain amount of computational >resources on HPC platforms. This leads to the problem that either parts >of the resources need to be reallocated to another task or that some of >them are idle for a certain amount of time and, thus, performance loss. >Therefore, we investigate an asynchronous, parallel One-shot updating >scheme with load-balancing. >This LCRC project is focused on the validation of several theoretical >assumptions for the considered optimization method. > Project description: In this project we mainly investigate >an asynchronous piggyback approach >without the optimization update, i.e., we only consider a parallel >evaluation of a simulation code and its corresponding adjoint code. > >We will perform several experiments for >a number of different load-balances for the two tasks/codes and compare >the measured (real) run-times with the results predicted by our >theoretical models, which are based on the scaling behavior of the >simulation/adjoint code. > >Thus, part of the requested allocation time will also be used to >investigate this scaling behavior. > > > > > Industry partnership: > Project URL: > Requested allocation: 300000 > Q1: 0 > Q2: 100000 > Q3: 100000 > Q4: 100000 > 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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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 29 Feb '16

29 Feb '16

Looks OK to me. Suggest we approve. Ray On 2/26/16, 1:59 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: kongf (Fanjie Kong) > Project: Comp_POP_Catalysts > Title: Computational studies of copper metalated >catechol-containing porous organic polymers catalysts > Description: The planned computations will explore the structural, >energetic, electronic, and catalytic functionality of copper incorporated >catechol-containing POPs. Our studies will include the investigation of >the structure and electronic structure, e.g. the charge state, along with >the chemical functionality of active sites, composed of single or two >copper atoms, incorporated onto catechol-containing POPs. The effects of >ligands on these physical and chemical properties will also be explored. >One of the candidates for catalytic transformations to be tested is the >selective oxidation of benzyl alcohol to benzaldehyde. The activity and >selectivity difference in the oxidation reaction of benzyl alcohol >between single and two copper atoms containing catechol-containing POPs >will be compared and explained, in correlation with the structural, >charge and electronic structure analysis. The choices for the >catechol-containing POPs and catalytic transformations are ma >de based on the planned experimental investigations, some of which are >currently undergoing. > >Within the planned studies, the issues that will be addressed are: > >1) Activity and selectivity of single and two copper atoms containing >catechol-containing POPs in the oxidation of benzyl alcohol. In this >respect, computations have been partly performed for optimizing single >and two copper atoms incorporated into catechol-containing POPs. These >studies have been extended to single and two copper atoms containing >catechol-containing POPs decorated with H2O, CH3OH and CH3CN as ligands. > >2) Use of oxygen molecule to probe the oxygen activation of copper sites >of single and two atoms supported on catechol-containing POPs. Here we >plan to explore the most preferred adsorption form (molecular adsorption >or dissociative adsorption), the most preferred adsorption conformation >and the reaction pathway for adsorption. For this purpose some >computations have been performed, where the potential energy surfaces are >studied as a function of the distance between the mass center of oxygen >molecule and copper for single copper catechol-containing POPs (the mass >center of two copper atoms catechol-containing POPs). > >3) Use of benzyl alcohol, in particular the concentration as a >selectivity knob for selective oxidation of benzyl alcohol. We will >particularly address the energetics of the benzyl alcohol adsorption as a >function of benzyl alcohol concentration. > >4) Our calculations on DFT-based assignment of infrared (IR) spectra of >catecholate POP have shown an excellent agreement with the measured >spectra. Hence, we aim to use the computed and the measured IR spectra as >a tool for identification of the actual conformations of single and two >copper atoms containing catechol-containing POPs. > >The computational studies of the structural, energetic, and electronic >structure aspects will be performed using density functional theory. The >packages that will be utilized include VASP, NWChem, CP2k and Crystal. >Naturally, we will benefit from the efficient scaling of the codes and >take advantage of it in order to explore systems with still increasing >number of atoms. Thus in our project: 1) The study of the structural and >electronic properties for single and two copper atoms containing >catechol-containing POPs, and 2) the relation of these properties with >the catalytic functionality, are research subjects which suit well with >the high-performance infrastructure of the LCRC computational resources. > Current: undetermined amount >Justification: The scaling efficiency on Fusion was tested using the code >NWCHEM in geometry optimization of single copper catechol porous organic >polymer, which contain a total of 95 atoms: 40 atoms of H (2 basis >function per H), 49 atoms of C (14 basis function per C), 4 atoms of O >(14 basis function per O) and 2 atoms of Cu (35 basis function per Cu); a >total of 962 basis functions. Substantial speed-up is achieved with the >increase in the number of cores: > >Cores Average SCF cycle (s) >96 1500 >128 1000 > > Requested: 50000 > >A specific reason has been given: >More calculations are needed to identify the structures of two copper >containing catecholPOPs with ligands.The allocation time for the second >quarter was used up. Additional computation time is needed to finish >the calculations. > >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] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 29 Feb '16

29 Feb '16

Seems OK to me. Ray On 2/25/16, 3:00 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: >Looking at the recent usage, I think we can approve the 100K. > >Ray > > > > > >On 2/25/16, 1:31 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: botana (Antia Sanchez Botana) >> Project: Materials_Genome_SCs >> Title: Materials Genome Approach for Discovery of HTS >> Description: We intend to create a framework for designing novel >>superconductors combining first principles electronic-structure tools, >>materials databases, and evolutionary algorithms, capable of exploring >>large configurational spaces. >> >>In a first stage, this framework will be applied to transition metal >>nitrochlorides (TNCl (T= Ti, Zr, Hf)) and cuprates. We will use different >>doping mechanisms and atomic substitutions to design novel compositions. >>We will screen for local, configurational and thermodynamic stability to >>isolate new compounds with high probabibility of synthesis. >> >>We will intensively use DFT codes such as VASP, WIEN2k and Quantum >>Espresso as well as crystal structure prediction methods that merge ab >>initio total energy calculations and a specific evolutionary algorithm >>like USPEX, CALYPSO and MAISE. These have been proven to be efficient for >>systems with up to 100-200 atoms/cell. Jobs requesting up to 10 nodes >>will be launched for a typical DFT-based calculation. >> >>We plan to run intensive calculations of a 1000 different compounds >>containing up to 150 atoms/cell each. These calculations have proven to >>be efficiently run in related clusters in NERSC. >> >> >> Current: undetermined amount >>Justification: >> >> Requested: 100000 >> >>A specific reason has been given: >>Due to computationally demanding calculations on large supercells of >>layered nickelates I reached the allocation limit of my project and I >>need additional time in order to be able to pursue the study of these >>layered nickelates and identify their similarities with the cuprates. >> >>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

[LCRC Accounts] Project Request: A-PIG
by accounts＠lcrc.anl.gov 26 Feb '16

26 Feb '16

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: Torsten Bosse Applicant's institution: ANL Applicant's division: MCS Project Name: A-PIG Project title: Asynchronous Piggyback Associated funding: Other Systems: N/A Science: The One-shot method for design optimization problems has been successfully implemented for various physical applications. To this end, a slowly convergent primal fixed-point iteration of the underlying state equation is augmented by an adjoint iteration and a corresponding preconditioned design update. Besides a suitable choice for the preconditioner, a 'correct' sequencing of the steps of the three iterations is most important to allow for an efficient optimization method. The steps of the three iterations can be performed in various ways, e.g., in parallel, sequential, or combinations thereof. Naturally, each of the steps/tasks has to be allocated to a certain amount of computational resources on HPC platforms. This leads to the problem that either parts of the resources need to be reallocated to another task or that some of them are idle for a certain amount of time and, thus, performance loss. Therefore, we investigate an asynchronous, parallel One-shot updating scheme with load-balancing. This LCRC project is focused on the validation of several theoretical assumptions for the considered optimization method. Project description: In this project we mainly investigate an asynchronous piggyback approach without the optimization update, i.e., we only consider a parallel evaluation of a simulation code and its corresponding adjoint code. We will perform several experiments for a number of different load-balances for the two tasks/codes and compare the measured (real) run-times with the results predicted by our theoretical models, which are based on the scaling behavior of the simulation/adjoint code. Thus, part of the requested allocation time will also be used to investigate this scaling behavior. Industry partnership: Project URL: Requested allocation: 300000 Q1: 0 Q2: 100000 Q3: 100000 Q4: 100000 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

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 26 Feb '16

26 Feb '16

Hello, A change in allocation has been requested: Requester: kongf (Fanjie Kong) Project: Comp_POP_Catalysts Title: Computational studies of copper metalated catechol-containing porous organic polymers catalysts Description: The planned computations will explore the structural, energetic, electronic, and catalytic functionality of copper incorporated catechol-containing POPs. Our studies will include the investigation of the structure and electronic structure, e.g. the charge state, along with the chemical functionality of active sites, composed of single or two copper atoms, incorporated onto catechol-containing POPs. The effects of ligands on these physical and chemical properties will also be explored. One of the candidates for catalytic transformations to be tested is the selective oxidation of benzyl alcohol to benzaldehyde. The activity and selectivity difference in the oxidation reaction of benzyl alcohol between single and two copper atoms containing catechol-containing POPs will be compared and explained, in correlation with the structural, charge and electronic structure analysis. The choices for the catechol-containing POPs and catalytic transformations are ma de based on the planned experimental investigations, some of which are currently undergoing. Within the planned studies, the issues that will be addressed are: 1) Activity and selectivity of single and two copper atoms containing catechol-containing POPs in the oxidation of benzyl alcohol. In this respect, computations have been partly performed for optimizing single and two copper atoms incorporated into catechol-containing POPs. These studies have been extended to single and two copper atoms containing catechol-containing POPs decorated with H2O, CH3OH and CH3CN as ligands. 2) Use of oxygen molecule to probe the oxygen activation of copper sites of single and two atoms supported on catechol-containing POPs. Here we plan to explore the most preferred adsorption form (molecular adsorption or dissociative adsorption), the most preferred adsorption conformation and the reaction pathway for adsorption. For this purpose some computations have been performed, where the potential energy surfaces are studied as a function of the distance between the mass center of oxygen molecule and copper for single copper catechol-containing POPs (the mass center of two copper atoms catechol-containing POPs). 3) Use of benzyl alcohol, in particular the concentration as a selectivity knob for selective oxidation of benzyl alcohol. We will particularly address the energetics of the benzyl alcohol adsorption as a function of benzyl alcohol concentration. 4) Our calculations on DFT-based assignment of infrared (IR) spectra of catecholate POP have shown an excellent agreement with the measured spectra. Hence, we aim to use the computed and the measured IR spectra as a tool for identification of the actual conformations of single and two copper atoms containing catechol-containing POPs. The computational studies of the structural, energetic, and electronic structure aspects will be performed using density functional theory. The packages that will be utilized include VASP, NWChem, CP2k and Crystal. Naturally, we will benefit from the efficient scaling of the codes and take advantage of it in order to explore systems with still increasing number of atoms. Thus in our project: 1) The study of the structural and electronic properties for single and two copper atoms containing catechol-containing POPs, and 2) the relation of these properties with the catalytic functionality, are research subjects which suit well with the high-performance infrastructure of the LCRC computational resources. Current: undetermined amount Justification: The scaling efficiency on Fusion was tested using the code NWCHEM in geometry optimization of single copper catechol porous organic polymer, which contain a total of 95 atoms: 40 atoms of H (2 basis function per H), 49 atoms of C (14 basis function per C), 4 atoms of O (14 basis function per O) and 2 atoms of Cu (35 basis function per Cu); a total of 962 basis functions. Substantial speed-up is achieved with the increase in the number of cores: Cores Average SCF cycle (s) 96 1500 128 1000 Requested: 50000 A specific reason has been given: More calculations are needed to identify the structures of two copper containing catecholPOPs with ligands.The allocation time for the second quarter was used up. Additional computation time is needed to finish the calculations. 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. 25 Feb '16

25 Feb '16

Looking at the recent usage, I think we can approve the 100K. Ray On 2/25/16, 1:31 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: botana (Antia Sanchez Botana) > Project: Materials_Genome_SCs > Title: Materials Genome Approach for Discovery of HTS > Description: We intend to create a framework for designing novel >superconductors combining first principles electronic-structure tools, >materials databases, and evolutionary algorithms, capable of exploring >large configurational spaces. > >In a first stage, this framework will be applied to transition metal >nitrochlorides (TNCl (T= Ti, Zr, Hf)) and cuprates. We will use different >doping mechanisms and atomic substitutions to design novel compositions. >We will screen for local, configurational and thermodynamic stability to >isolate new compounds with high probabibility of synthesis. > >We will intensively use DFT codes such as VASP, WIEN2k and Quantum >Espresso as well as crystal structure prediction methods that merge ab >initio total energy calculations and a specific evolutionary algorithm >like USPEX, CALYPSO and MAISE. These have been proven to be efficient for >systems with up to 100-200 atoms/cell. Jobs requesting up to 10 nodes >will be launched for a typical DFT-based calculation. > >We plan to run intensive calculations of a 1000 different compounds >containing up to 150 atoms/cell each. These calculations have proven to >be efficiently run in related clusters in NERSC. > > > Current: undetermined amount >Justification: > > Requested: 100000 > >A specific reason has been given: >Due to computationally demanding calculations on large supercells of >layered nickelates I reached the allocation limit of my project and I >need additional time in order to be able to pursue the study of these >layered nickelates and identify their similarities with the cuprates. > >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 Allocation Request
by accounts＠lcrc.anl.gov 25 Feb '16

25 Feb '16

Hello, A change in allocation has been requested: Requester: botana (Antia Sanchez Botana) Project: Materials_Genome_SCs Title: Materials Genome Approach for Discovery of HTS Description: We intend to create a framework for designing novel superconductors combining first principles electronic-structure tools, materials databases, and evolutionary algorithms, capable of exploring large configurational spaces. In a first stage, this framework will be applied to transition metal nitrochlorides (TNCl (T= Ti, Zr, Hf)) and cuprates. We will use different doping mechanisms and atomic substitutions to design novel compositions. We will screen for local, configurational and thermodynamic stability to isolate new compounds with high probabibility of synthesis. We will intensively use DFT codes such as VASP, WIEN2k and Quantum Espresso as well as crystal structure prediction methods that merge ab initio total energy calculations and a specific evolutionary algorithm like USPEX, CALYPSO and MAISE. These have been proven to be efficient for systems with up to 100-200 atoms/cell. Jobs requesting up to 10 nodes will be launched for a typical DFT-based calculation. We plan to run intensive calculations of a 1000 different compounds containing up to 150 atoms/cell each. These calculations have proven to be efficiently run in related clusters in NERSC. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: Due to computationally demanding calculations on large supercells of layered nickelates I reached the allocation limit of my project and I need additional time in order to be able to pursue the study of these layered nickelates and identify their similarities with the cuprates. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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