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

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 23 Mar '16

23 Mar '16

Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Bio_catalysis Title: Biomass Catalysis for Energy Description: Quantum mechanical calculations will be carried out as follows: a. Identifying suitable computational methods The overall reactions involved in the investigations will be identified and the thermodynamic data for these reactions will be analyzed with a series of candidate computational methods, including both DFT and higher level ab initio methods. Based on our experience, B3LYP (DFT) will be utilized to carry out geometry optimizations and frequency calculations. The energy calculations will be performed with also G4MP2, CCSD(T) and MP2 methods. The highly accurate G4MP2 method that was developed by our group will be used as the bench mark method. The reaction energy and barrier will be calculated for these overall reactions. The most suitable method will be chosen based on efficient computational time and acceptable accuracy. b. Reaction pathways The themochemistry of individual reactions with detailed reaction pathways including important intermediates and transition states is the essential first step towards the understanding of the chemical transformations. This will be investigated using the suitable computational method from step a. Since the chemical transformations such as C-C coupling reactions are rather complicated and will generate many possible intermediate and product species, detailed reaction pathways and all the possible species will be calculated. In addition to gas phase calculations, non-aqueous solvent effect will be considered for reaction energies and barriers. c. The catalysis of C-C coupling reactions The C-C coupling reaction is the key step to convert C5-C6 compounds from the biomass pyrolysis to C8-C21 diesel fuel compounds. Diels-Alder (DA) reactions and aldol condensation are available reactions to achieve this type of transformations. Both homogeneous and heterogeneous catalysts will be studied, in which transition metal complexes (will be used for homogeneous catalysis and metal/metal oxide/alloy nanoparticles will be used for heterogeneous catalysis. For the homogeneous catalysis of the DA reaction, for instance, Lewis acid metal complexes will be considered as potential molecular catalysts. The catalytic properties of Lewis acid metal for DA reaction are due to the coordination of the metal to the functional groups of 1,3-diene, causing the decrease of the LUMO energy of the diene.12 Thus in the studies of the homogeneous catalysts the effect of the metal center will be the focus of interest. Examples of potential catalysts include 3d metal complexes such as titan ium dichloride diisopropoxide (Ti(IV)Cl2(iPrO)2), Cr(III), Ni(II) and Cu(II) pincer complexes, and Pd (II)(acac)2 complex. These fundamental studies of molecular models will provide constructive guidance for choosing heterogeneous catalysts, and a set of nanoparticle catalysts will be selected for further investigations, and examples include BaTiO3, Pd and Cu nanoparticles. The correlations and differences between the homogeneous and heterogeneous catalysis will be analyzed, in terms of the catalytic properties of the metal, the impact of the ligands, and the steric/structural effects. d. Multi-functional catalysts for ring opening and hydrogenation reaction An important step of getting the diesel fuel products is to remove the unsaturated bonds and oxygens in the longer chain carbon compounds. In many cases, this step involves both ring opening (breaking C-O bond in a ring) and hydrogenation (removing oxygens). To facilitate both reactions, efficient multi-function catalysts need to be developed. An ideal catalyst would be a bimetallic nanoparticle catalyst supported on a high surface area material, in which one metal acts as an oxophilic acid to reduce the polar bond and the other metal is being a base to help produce dissociated hydrogen. Potential catalysts include Au/Fe3O4 and Au/ZnO nanoparticles, as well as Pt or Pd metal nanoparticles-zeolite catalysts. The catalytic properties will be measured by reaction energetic. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: The transition states of the reactions in zeolites are difficult to locate using the NEB calculations of VASP program, and more CPU hours are needed. 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 23 Mar '16

23 Mar '16

Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Hetero_Catalysis Title: Development and Application of Accurate Theoretical Models for Calculating the Thermodynamics of Chemical Bonds for Heterogeneous Catalysis Description: Previously, we have studied CO2 reduction to CH3OH on alumina supported Cu4 clusters.[6] In the following year we will systematic studies of CO2 conversion to hydrocarbons using other Cu clusters (e.g., Cu3 and Cu20) supported on CNTs, graphene and aluminum oxide. The electronic and catalytic properties of the nanomaterials, metal-dependence, possible intermediates and transition states of the catalysis will be studied. These studies will provide crucial information for molecular insight into chemical reduction of CO2 and result in significant advancements in the development of novel efficient nanocatalysts. The following calculations will be performed: a. Gas-phase Cu3 and Cu20 clusters will be studied and compared to Cu4 cluster primarily to investigate the reaction mechanisms of CO2 reduction to C1-C2 hydrocarbons, as well as the size effects of the clusters. All possible reaction pathways will be calculated using DFT methods using the VASP package. All the intermediates, transition states and products will be explored. The proposed reaction paths will then be analyzed and compared from the thermodynamic point of view. The most likely reaction mechanism will be identified based on our calculations and the experimental observations. The electronic and energetic effects of the cluster size will be studied. These calculations are difficult, because the conformations of many of these metal clusters are unknown and first have to be identified using accurate DFT methods. These calculations will be carried out within both VASP and Gaussian09 packages. b. The catalytic properties of materials supported metal clusters will also be explored. CNTs, graphene and aluminum oxide will be considered as support materials. Interactions between the support materials and metal clusters and the effect of defects on CNTs and graphene will be calculated using DFT methods within VASP package. The simulation of defects on CNTs will begin with a two-dimensional graphene model, with replacements of carbon atoms by N and O. The partial charges of surrounding carbon atoms will be determined as a parameter to measure the charge transfer interactions. Then the interaction between the Cu clusters and CNTs will be studied. The interaction between the Cu clusters and aluminum oxide surfaces (hydroxylated) will be focused on the electron transfer interaction and the effect of the hydroxyl groups on the surface. c. Finally, based on the results in parts b and c, the best Cu catalyst will be identified for catalytic CO2 reduction. This will help the experimentalists better understand the details of the catalytic reaction and the role of the catalyst. Furthermore, insights to the effects of cluster size and support materials will be provided to guide experimental study by our collaborators. Based on this reaction mechanism, future computational studies will be carried out on different metal clusters (e.g., Co and Pt clusters) and metal alloy clusters. An assessment of the necessary calculations indicates that at least 400,000 core hours are necessary to complete this work. Current: undetermined amount Justification: Requested: 185000 A specific reason has been given: The DFT + U calculations are time consuming and more cpu hours are needed. 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 John Blaas 23 Mar '16

23 Mar '16

50k granted for the remainder of Q2. JB On Tue, Mar 22, 2016 at 4:46 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This seems OK to me. Suggest we approve. > > We previously added only 50K, so they are below the limit of changes for the quarter. > > Ray > > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > and the University of Chicago > > > > > > > > > > On 3/22/16, 10:02 AM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: > >>Hello, >> >>A change in allocation has been requested: >> >> Requester: svegendla (Prasad Vegendla) >> Project: CFD-TPM >> Title: Computational Fluid Dynamics Modeling of Two-phase Boiling Flow and Critical Heat Flux >> Description: In boiling water reactors, dryout is an important limiting phenomenon in the design of heat exchangers and is associated with the disappearance of the liquid film on the wall in heat exchanger tube. A consequence of this non-wetting heated surface deteriorates the convective heat transfer mechanism resulting in a large rise in the wall temperature of heat flux imposed system such as nuclear reactor fuel rod assemblies. Since dryout is a hydrodynamic phenomenon involving entrainment and redeposition of droplets as well as boiling/evaporation of the liquid, the location of dryout is dynamic and its fluctuation may also give rise to thermal fatigue and corrosion. A large number of experimental and theoretical studies have been conducted over the past several decades to understand and quantify the processes leading to dryout in a heat exchanger tube. >> >>* Nek5000 is a highly-scalable open-source transient CFD code developed by MCS-Argonne National Laboratory. This code is based on spectral element method and it is written in basic FORTRAN and C languages. It has more than 200 users world-wide and a long history of development, verification, and validation. >> >>* In this project, Nek5000 is used as a platform to develop two-fluid model. >> >>* In order to validate the Nek5000 development for two-phase boiling capability, several simulation runs are planned for wide range of pressure, mass flux and wall heat flux. >> >>* In FY2015, blues allocated hours are efficiently used for projects of CFD-TPM, NE_RANS and SHARP-IF. >> >>* A total of 4 members can use the allocated hours >> Current: undetermined amount >>Justification: Nek5000 is a highly scalable tool on fusion. NE users demonstrated good scalability up to several hundred cores. Recent simulations of homogeneous two-fluid boiling model on Fusion cores reported 10% and 58% overhead associated with MPI communication for 128 and 256 cores, respectively. >> >> >> Requested: 50000 >> >>A specific reason has been given: >>We encountered couple of two phase nek5000 simulations. Would you please add 50000 hrs for next 10 days? >> >> >> >>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 Bair, Raymond A. 22 Mar '16

22 Mar '16

This seems OK to me. Suggest we approve. We previously added only 50K, so they are below the limit of changes for the quarter. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 3/22/16, 10:02 AM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: svegendla (Prasad Vegendla) > Project: CFD-TPM > Title: Computational Fluid Dynamics Modeling of Two-phase Boiling Flow and Critical Heat Flux > Description: In boiling water reactors, dryout is an important limiting phenomenon in the design of heat exchangers and is associated with the disappearance of the liquid film on the wall in heat exchanger tube. A consequence of this non-wetting heated surface deteriorates the convective heat transfer mechanism resulting in a large rise in the wall temperature of heat flux imposed system such as nuclear reactor fuel rod assemblies. Since dryout is a hydrodynamic phenomenon involving entrainment and redeposition of droplets as well as boiling/evaporation of the liquid, the location of dryout is dynamic and its fluctuation may also give rise to thermal fatigue and corrosion. A large number of experimental and theoretical studies have been conducted over the past several decades to understand and quantify the processes leading to dryout in a heat exchanger tube. > >* Nek5000 is a highly-scalable open-source transient CFD code developed by MCS-Argonne National Laboratory. This code is based on spectral element method and it is written in basic FORTRAN and C languages. It has more than 200 users world-wide and a long history of development, verification, and validation. > >* In this project, Nek5000 is used as a platform to develop two-fluid model. > >* In order to validate the Nek5000 development for two-phase boiling capability, several simulation runs are planned for wide range of pressure, mass flux and wall heat flux. > >* In FY2015, blues allocated hours are efficiently used for projects of CFD-TPM, NE_RANS and SHARP-IF. > >* A total of 4 members can use the allocated hours > Current: undetermined amount >Justification: Nek5000 is a highly scalable tool on fusion. NE users demonstrated good scalability up to several hundred cores. Recent simulations of homogeneous two-fluid boiling model on Fusion cores reported 10% and 58% overhead associated with MPI communication for 128 and 256 cores, respectively. > > > Requested: 50000 > >A specific reason has been given: >We encountered couple of two phase nek5000 simulations. Would you please add 50000 hrs for next 10 days? > > > >This needs to be approved and the final allocation amount decided upon. > >Thank You, >The LCRC Accounts System >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 22 Mar '16

22 Mar '16

Hello, A change in allocation has been requested: Requester: svegendla (Prasad Vegendla) Project: CFD-TPM Title: Computational Fluid Dynamics Modeling of Two-phase Boiling Flow and Critical Heat Flux Description: In boiling water reactors, dryout is an important limiting phenomenon in the design of heat exchangers and is associated with the disappearance of the liquid film on the wall in heat exchanger tube. A consequence of this non-wetting heated surface deteriorates the convective heat transfer mechanism resulting in a large rise in the wall temperature of heat flux imposed system such as nuclear reactor fuel rod assemblies. Since dryout is a hydrodynamic phenomenon involving entrainment and redeposition of droplets as well as boiling/evaporation of the liquid, the location of dryout is dynamic and its fluctuation may also give rise to thermal fatigue and corrosion. A large number of experimental and theoretical studies have been conducted over the past several decades to understand and quantify the processes leading to dryout in a heat exchanger tube. * Nek5000 is a highly-scalable open-source transient CFD code developed by MCS-Argonne National Laboratory. This code is based on spectral element method and it is written in basic FORTRAN and C languages. It has more than 200 users world-wide and a long history of development, verification, and validation. * In this project, Nek5000 is used as a platform to develop two-fluid model. * In order to validate the Nek5000 development for two-phase boiling capability, several simulation runs are planned for wide range of pressure, mass flux and wall heat flux. * In FY2015, blues allocated hours are efficiently used for projects of CFD-TPM, NE_RANS and SHARP-IF. * A total of 4 members can use the allocated hours Current: undetermined amount Justification: Nek5000 is a highly scalable tool on fusion. NE users demonstrated good scalability up to several hundred cores. Recent simulations of homogeneous two-fluid boiling model on Fusion cores reported 10% and 58% overhead associated with MPI communication for 128 and 256 cores, respectively. Requested: 50000 A specific reason has been given: We encountered couple of two phase nek5000 simulations. Would you please add 50000 hrs for next 10 days? 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 John Blaas 16 Mar '16

16 Mar '16

Additional 50k allocation granted for remainder of Q2. JB On Thu, Mar 10, 2016 at 10:21 PM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A change in allocation has been requested: > > Requester: wolverto (Chris Wolverton) > Project: CEES-II-Wolverton > Title: DFT Computation of Hybrid and Li-ion Battery Materials > Description: 1. Thermodynamics studies including electronic structure calculations, phase transformation calculations for new Li-ion and hybrid Li-ion/Li-O2 battery chemistries. > 2. Kinetics studies including defect formation energy calculations, ab-initio molecular dynamics, nudged elastic band calculations and kinetic Monte Carlo simulations for Li/O transport in hybrid materials including Li-Fe-O and Li-Mn-O. > 3. New high-throughput DFT discovery of novel hybrid Metal-ion/Metal-O2 battery chemistries, novel battery anode/cathode materials. > 4. Structure predictions of new phases observed in the charging/discharging of transition metal oxides. > > Computational methods employed will largely be DFT-based, multiprocessor jobs. > Current: undetermined amount > Justification: Our group has considerable experience with high-throughput DFT computation, and have demonstrated this in the Open Quantum Materials Database (OQMD). OQMD is available online at oqmd.org, and consists of a database of >300,000 DFT calculations of known and hypothetical inorganic materials. > > Requested: 345000 > > A specific reason has been given: > An additional allocation is requested to complete the first-principle study of the Fe migration mechanism during the delithiation of the hybrid Li-ion/Li-O2 material: Li5FeO4. The first phase of this study which focuses on the Fe migration barrier evolution on Li removal has been accomplished using computational resources from LCRC. The next phase will mainly aim at the Fe migration barrier evolution on both Li and O removals. Thermodynamic and kinetic calculations will be done for all the configurations of each step in the Li/O removal. The estimated CPU hours needed would be 10(step number)X5(configuration number)X(192X24(kinetic calculations: Nudged Elastic Band method)+96*24(thermodynamic calculations))=345,000 CPU hours. > > 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 John Blaas 16 Mar '16

16 Mar '16

50k Granted for Q2. JB On Tue, Mar 15, 2016 at 3:35 PM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A change in allocation has been requested: > > Requester: iddir (hakim iddir) > Project: HEHV_modeling > Title: Atomic Scale Modeling of Cathode Materials > Description: Evaluate the phase composition and atomic order in pristine NMC532, NMC622, and NMC811. > Determine low energy surfaces of NMC333. > Use NMC333 low energy surfaces as model systems to investigate the interaction with the electrolyte, the effect of surface coatings and electrolyte additives. > Investigate the effect of increased Ni content on the stability of the low energy surfaces and their interactions with the electrolyte. > Evaluate the phase composition and atomic order in pristine LiNi1-xCoxO2 using Cluster Expansion (CE) and Monte Carlo (MC) techniques (work in collaboration with Roy Benedek (ANL)). > > > AIMD simulations will be performed (at different states of charge) to explore possible structural transformations that would result from electrochemical cycling. > > Current: undetermined amount > Justification: Ab-initio MD and DFT were already optimized on Fusion and Blues. > > Requested: 500000 > > A specific reason has been given: > We have determined few low energy surfaces at the GGA+U level. Tests using hybrid functionals are needed to acertain the results. The calculations with these hybrid functionals such as HSE are very expensive. The interaction of electrolyte molecules and additives with the NMC surfaces are computationally extremely demanding given the large supercells needed to accommodate the NMC surfaces and the relatively large additive molecules, without running into image-image interaction. Several initial configurations of the molecule/surface are needed to determine the lowest energy state. > A new postdoc will be working on this project, and will also investigate the specific configurations and test several hypothesis to determine the plausible reaction paths, and mechanisms when necessary. > > > This needs to be approved and the final allocation amount decided upon. > > Thank You, > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 15 Mar '16

15 Mar '16

Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: HEHV_modeling Title: Atomic Scale Modeling of Cathode Materials Description: Evaluate the phase composition and atomic order in pristine NMC532, NMC622, and NMC811. Determine low energy surfaces of NMC333. Use NMC333 low energy surfaces as model systems to investigate the interaction with the electrolyte, the effect of surface coatings and electrolyte additives. Investigate the effect of increased Ni content on the stability of the low energy surfaces and their interactions with the electrolyte. Evaluate the phase composition and atomic order in pristine LiNi1-xCoxO2 using Cluster Expansion (CE) and Monte Carlo (MC) techniques (work in collaboration with Roy Benedek (ANL)). AIMD simulations will be performed (at different states of charge) to explore possible structural transformations that would result from electrochemical cycling. Current: undetermined amount Justification: Ab-initio MD and DFT were already optimized on Fusion and Blues. Requested: 500000 A specific reason has been given: We have determined few low energy surfaces at the GGA+U level. Tests using hybrid functionals are needed to acertain the results. The calculations with these hybrid functionals such as HSE are very expensive. The interaction of electrolyte molecules and additives with the NMC surfaces are computationally extremely demanding given the large supercells needed to accommodate the NMC surfaces and the relatively large additive molecules, without running into image-image interaction. Several initial configurations of the molecule/surface are needed to determine the lowest energy state. A new postdoc will be working on this project, and will also investigate the specific configurations and test several hypothesis to determine the plausible reaction paths, and mechanisms when necessary. 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 - Comp_POP_Catalysts
by Bair, Raymond A. 15 Mar '16

15 Mar '16

Fanjie needs 50K for the next 2 weeks for Comp_POP_Catalysts. Seems reasonable to me. Ray ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751 On 3/14/16, 7:32 PM, "Fanjie Kong" <fanjie.kong(a)yahoo.com> wrote: >Hi Ray, > >Thanks for your e-mail. Can I have 50 K for the next 2 weeks? I still >request 180 K core-hours per quarter for Q3 and Q4. > >Best, >Fanjie >> Dear Fanjie Kong, >> >> There are just 2 weeks left in the first half of FY2016. On the 28th the LCRC Allocations Committee meets to set the allocations for the 2nd half. Hence I have two questions. What is needed for the next 2 weeks? Also, what is needed for the second half? Last September you requested 180K core-hours per quarter for Q3 and Q4. Is that still appropriate? >> >> Best regards, >> >> Ray >> >> >> >> ----------------------------------------- >> Ray Bair >> Computing, Environment, and Life Sciences >> Argonne National Laboratory >> and the University of Chicago >> TCS Building 240, Room 4122 >> 9700 South Cass Avenue >> Argonne, IL 60439 >> email: rbair(at)anl.gov >> Phone: (630)252-5751 >> >> >> >> >> >> >> >> >> On 3/14/16, 1:11 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: 150000 >>> >>> A specific reason has been given: >>> Time was used up. More calculations are needed to study the exchange reaction of Cu2-catPOP. >>> >>> 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 Accounts] Project Allocation Request - Lattice-QCD
by John Blaas 14 Mar '16

14 Mar '16

Rounded it up to 75k given his negative balance and granted for the remainder of Q2. JB On Mon, Mar 14, 2016 at 11:36 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This looks like a reasonable plan. > > Ray > > > From: <donaldksinclair(a)gmail.com> on behalf of donald sinclair <dks(a)anl.gov> > Date: Monday, March 14, 2016 at 10:57 AM > To: Ray Bair <rbair(a)anl.gov> > Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request > > For the next 2 weeks, I would estimate 50,000 hours, plus whatever I have > overspent on my current allocation. As for the next 2 quarters, I would > prefer to finish the run I mentioned in the next quarter, which would mean > 250,000 hours for the next quarter, and an appreciably smaller amount for > the last quarter. > thanks, Don > > On Mon, Mar 14, 2016 at 9:42 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: >> >> Hi Don, >> >> There are just 2 weeks left in the first half of FY2016. On the 28th the >> LCRC Allocations Committee meets to set the allocations for the 2nd half. >> Hence I have two questions. What is needed for the next 2 weeks? Also, >> what is needed for the second half? Last September you requested 130K per >> quarter for Q3 and Q4. Is that still appropriate? >> >> Best regards, >> >> Ray >> >> ----------------------------------------- >> Ray Bair >> Computing, Environment, and Life Sciences >> Argonne National Laboratory >> and the University of Chicago >> TCS Building 240, Room 4122 >> 9700 South Cass Avenue >> Argonne, IL 60439 >> email: rbair(at)anl.gov >> Phone: (630)252-5751 >> >> >> >> >> >> >> >> >> On 3/13/16, 10:16 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: sinclair (Donald Sinclair) >> > Project: Lattice-QCD >> > Title: Lattice simulations of Conformal and Walking Technicolor. >> > Description: We perform simulations to evaluate the functional >> > integrals of QCD-like theories formulated on a discrete space-time lattice, >> > to enable determination of the non-perturbative aspects these theories. >> > These include the properties of these theories at non-zero temperature, >> > including the scales of confinement and chiral symmetry breaking, and such >> > zero temperature properties as spectra (including the Higgs mass), decay >> > constants and the running of the gauge coupling constant. We are >> > particularly interested in those theories where the coupling constant >> > evolves very slowly, since these are candidate 'Walking-Technicolor' >> > theories. Related to these are theories with an infrared fixed point >> > (conformal field theories). Our first goal is to differentiate between these >> > two different types of behaviour for candidate theories. >> > >> >We are performing simulations of QCD-like theories which are models for >> > Walking or Conformal Technicolor. We have been studying theories which are >> > essentially QCD but with colour-sextet rather than colour-triplet quarks. We >> > hope to measure the running of the QCD coupling constant. For 2 or 3 >> > flavours, 2-loop perturbation theory predicts an infrared fixed point. >> > >> >For 2 flavours, it is possible that a chiral condensate forms before this >> > fixed point is reached. If so, the fixed point is avoided, the theory is >> > confining, and chiral symmetry breaks spontaneously. However, there is a >> > region where the coupling constant evolves very slowly. These are the >> > properties required for a walking technicolor theory. Simulations we have >> > performed so far at finite temperature suggest that this theory might be >> > conformal. So far, however, the results are inconclusive. >> > >> >For 3 flavours we know that the theory should be conformal. Simulations >> > at N_t=6 (12^3 X 6 lattice) and N_t=8 (12^3 X 8 lattice), some of which used >> > Fusion, did not yet show evidence of conformality. We are now simulating at >> > N_t=12 (24^3 X 12 lattice). We started these simulations on Blues, and >> > intend to continue them in FY2016 on Blues to enable continuity during the >> > period when Edison at NERSC is unavailable due to a site move. >> > >> >Our sextet quark codes are based on our earlier triplet quark codes and >> > use the RHMC simulation method. The Rational Hybrid Monte Carlo (RHMC) is a >> > stochastic molecular dynamics algorithm. The functional integral of QCD is >> > written as a partition function of a classical field theory evolving in a >> > fictitious time. The determinant of the Dirac operator raised to a >> > fractional power is calculated by introducing bosonic fields >> > (pseudofermions), and sandwiching this Dirac operator raised to minus said >> > fractional power between them. This fractional power of the Dirac operator >> > is approximated to machine accuracy by a rational approximation. After >> > defining this theory on a discrete space-time lattice, the inversions >> > required by the partial-fraction expansion of the rational approximation are >> > performed using Krylov space methods, in particular a multi-shift extension >> > of the conjugate gradient algorithm. A global Metropolis Monte-Carlo >> > accept/reject step applied at the end of each trajec >> > tory removes discretization errors introduced by the numerical >> > integration of these stochastic equations of motion. We parallelize the code >> > by assigning a fixed number of adjacent lattice sites to each MPI task. >> > Network bandwidth ultimately limits how small a chunk of the lattice can be >> > assigned to each task. >> > >> >Our 24^3 X 12 runs will be performed on 288 cores (18 nodes) of Blues. >> > >> >A short benchmark run of the 24^3 X 12 codes yielded 667 Gflops or 2.3 >> > Gflops/core. Since we have seen performances of > 3 Gflops/core on machines >> > with similar processors, and > 4 Gflops/node on Edison, we suspect that at >> > least 3 Gflops/core should be achievable on this machine. Since we have >> > nearly exhausted our allocation on Blues, we cannot perform more extensive >> > tests. Scaling tests on Fusion and on Edison at NERSC for numbers of cores >> > from 24 up to 288 cores indicate that the per core performance increases up >> > to 288 cores, which we believe to be related to cache usage. >> > >> >Our new project simulating QCD at finite mu using Complex Langevin with >> > Gauge Cooling is currently running as serial code on several platforms, >> > including Blues, where the little allocation we have remaining does not >> > allow us to run >> >anything else. The Langevin equation method is essentially the limiting >> > case of the above algorithm in its older form (without the rational >> > approximation), when each trajectory involves a single update of the fields. >> > Its extension to the complex manifold merely involves extending the >> > gauge-field manifold from SU(3) to SL(3,C). The main reason that it is >> > serial code is that this project is still in its exploratory phase, meaning >> > that modifications of the algorithm are still possible. Converting to >> > parallel MPI code will not be difficult, since the compute-intensive kernel >> > is almost identical to that of our older QCD codes, as are many other parts >> > of the code. We do, however, expect some performance degradation, since we >> > have been running this code at 64-bit precision, rather than the 32-bit >> > precision of our QCD codes. When we have converted to parallel code, we will >> > cease our serial runs on Blues. While we perform zero-temperature >> > simulations at NERSC, TACC and SDSC, we plan t >> > o start finite temperature simulations on Blues, probably starting on >> > 8^3*4 lattices using 16 or 32 cores, and then moving to 12^3*4 and 12^3*6 >> > lattices on 48 and 72 cores respectively. Note that these runs with >> > low-level parallelism are discouraged on the flagship machines at NERSC. >> > >> >Our requested allocation is based on running 2 288-core jobs half of the >> > time for the first 4-months and jobs using a total of 144 cores half the >> > time for the last 8 months. Expected percentage of allocation for serial >> > jobs -- 5%. >> > Current: undetermined amount >> >Justification: We have not yet performed a detailed scaling analysis on >> > Blues, however, we have such analyses performed on Fusion as well as Edison >> > at NERSC. For Fusion, for our QCD with sextet quarks code on a 24^3 X 12 >> > lattice running on Fusion we observed the following performances: >> > 24 cores = 45 Gflops = 1.9 Gflops/core >> > 48 cores = 95 Gflops = 2.0 Gflops/core >> > 72 cores = 148 Gflops = 2.1 Gflops/core >> > 96 cores = 220 Gflops = 2.3 Gflops/core >> >144 cores = 369 Gflops = 2.6 Gflops/core >> >288 cores = 784 Gflops = 2.7 Gflops/core >> >For the same code and lattice size running on Edison at NERSC we observed >> > the following performances: >> > 24 cores = 62 Gflops = 2.6 Gflops/core >> > 48 cores = 129 Gflops = 2.7 Gflops/core >> > 72 cores = 214 Gflops = 3.0 Gflops/core >> > 96 cores = 330 Gflops = 3.4 Gflops/core >> >144 cores = 561 Gflops = 3.9 Gflops/core >> >288 cores = 1219 Gflops = 4.2 Gflops/core >> >We use a custom assignment of tasks to nodes in order to minimize >> > communications. Earlier recoding reduced the number of global reductions in >> > the routines, which use most of the CPU time, by a factor of 2. >> > >> >The new Complex Langevin codes are still serial, but they will be >> > parallelized in the same manner as the RHMC codes. Algorithm changes are >> > under consideration. There is also the possibility that we will prepare an >> > OpenMP version in preparation for running on Cori II at NERSC. >> > >> > Requested: 350000 >> > >> >A specific reason has been given: >> >300000 is to finish simulations currently underway on our Walking >> > Technicolor project. 50000 is for our finite density QCD simulations. >> > >> >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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