September 2015 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Request: Superlubricity_ND_2D
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

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: Meng Shen Applicant's institution: ANL Applicant's division: NST Project Name: Superlubricity_ND_2D Project title: Mechanisms of superlubricity emerging from nanodiamonds and 2D materials Associated funding: DOE Division of Materials for Energy Other Systems: Carbon, 100,000 SU Science: Macroscopic superlubricity was realized when graphene rolls over nanodiamond (1). Here we propose to use ab-initio and molecular dynamics (MD) simulations to investigate the mechanisms and potentials of graphene and other 2-D materials in understanding the detailed mechanism of superlubricity. By systematic comparative studies, we will investigate how the graphene/nanodiamond interfacial interactions affect the friction properties. Furthermore, we will uncover the atomic level mechanisms of superlubricity when graphene is replaced with MoS2, using ab-initio simulations in combination with MD simulations. This computational and theoretical research targets to build a roadmap for achieving superlubricity by combining nanodiamond with 2D materials. Reference(s): (1) D. Berman et al., Science 348, 1118 (2015). Project description: We intend to use ab-initio simulations and Molecular Dynamics (MD) simulations to unravel the mechanisms why the superlubricity is achieved by rolling nanodiamonds over 2D materials such as graphene and MoS2, when the 2D layers are depleted and diamond is covered by graphitic layers, while not achieved directly by graphitized nanodiamonds. We will start from comparing graphitized nanodiamonds and nanodiamonds (typically 3 nm, or ~3000 atoms) mechanically wrapped by graphene, using both Airebo and reax force fields. Both Airebo and Reax include the short range and longer range (such as inter-plane) interactions, but fitted in different philosophies. Keeping in mind that both force fields overestimate the energy barrier for diamond amorphatization by 100%, we investigate, in atomic level, whether the carbon ring structure (such as stone-wales defects), surface morphology, elastic modulus, inter-layer interactions or the contact area is the key to superlubricity. The lubricity test is accomplished by pressing and sliding a DLC (160 Å by 60 Å by 30 Å, or 55080 atoms) against a graphene sheet with a nanodiamond in between. Also we intend to understand how MoS2 facilitates phase transition of nanodiamonds that favors superlubricity, for which we will first develop a reactive force field properly describing interactions between C, Mo and S that matches ab-initio simulation results, and move on to superlubricity test by MD simulations to study phase transition and lubricity. This project uses VASP for ab-initio simulations and LAMMPS for MD. Both codes are proven to work efficiently on parallel processors. VASP scales with CPUs up to 64 CPUs. LAMMPS scales linearly with number of processors up to 200-300 atoms per processor. Industry partnership: Project URL: Requested allocation: 400000 Q1: 0 Q2: 0 Q3: 0 Q4: 400000 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 Request: CataAgCl
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

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: Liang Li Applicant's institution: ANL Applicant's division: NST Project Name: CataAgCl Project title: First-principles Investigation of Redox Reactions of Ag/AgCl Heterogeneous Photocatalyst Associated funding: Integrated Imaging Strategic Initiative LDRD, DOE Other Systems: Internal: 500,000 core-hours, Carbon cluster at Center for Nanoscale Materials Science: Ag/AgCl heterogeneous plasmonic photocatalyst has attracted lots of research interests due to its unique structural and electronic characteristics that make it a promising candidate for utilization of solar energy in photocatalytic reactions. Upon photoexcitation of the catalyst surface, the generated electrons and holes act essentially as reaction agents to initiate the corresponding reduction or oxidation processes. However, these electron-hole pairs may easily recombine with each other radiatively and deteriorate the performance of the catalyst. Thus, the ability of spatially separating the generated charge carriers is crucial for rational photocatalyst design. One important feature of Ag/Agcl heterostructure is that a Schottky junction is naturally formed at the metallic Ag nanoparticle and semiconductor AgCl interface, which effectively suppress the recombination of photogenerated charge carriers. Recent studies have focused on the electron transfer mechanism between Ag and AgCl domains during the oxidation process. However, no direct observation has been made at atomic scale to understand the redox reaction of Ag/AgCl nanocatalyst from the structural dynamics point of view. By utilizing Transmission Electron Microscopy (TEM), our collaborators recently achieved a direct visualization of redox dynamics of a single Ag/AgCl nanocatalyst at atomic scale. It is found that the Ag/AgCl heterojunction is unstable upon exposure to the electron beam, and a two-step reaction process involving the reduction of AgCl to metallic Ag, which is then further oxidized to Ag2O, is observed. Herein, we propose a computational study, performed in conjunction with experimental work by collaborators, to systematically investigate the energetics and kinetics involved in the oxidation of Ag/AgCl heterostructure. The insights obtained from this work will be important to understand both the fund amental and practical properties of Ag/AgCl heterogeneous plasmonic photocatalyst. Project description: The proposed work involves Density Functional Theory (DFT) calculations to understand the driving force and reaction mechanism of the transformation of AgCl into Ag and then Ag2O. In particular, the goals of this work includes: (a) identifying the energetically favored defect types in AgCl structure under particular experimental conditions. Six types of point defects are identified in the bulk AgCl structure, and each defect can occur in multiple charge states.We will first perform systematic calculations to determine the formation energies for each relevant charge state and the stable charge state of a specific defect type is determined as the one with the lowest formation energy at the given experimental condition. To minimize the spurious electrostatic interactions between adjacent charged defects, a sufficiently large supercell is necessary in our DFT simulations. In this study, we use a 3x3x3 AgClsupercell, which consists of 216 atoms. The calculations of the formation energiesgo over 6 defect types with 5 different charge states (ranging from -2 to +2), and on average each of them requires 12 hours on 96 cores.Image charge correction and potential alignment are crucial in order to model a trul y isolated charged defect in a limited supercell, which cause additional calculation of at least 8 hours on 96 cores for each charged defect. In addition, 20,000 core hours are needed in order to calculate the structural and electronic properties of pristine AgCl, such as the dielectric constants and formation enthalpy. Therefore, (12*96+8*96)*6*5+20,000~78,000 core hours are requested. (b) understanding why the formation of Ag2O prefers a two-step process, instead of direct replacement of Cl by oxygen. The energy cost associated with oxygen substitution will be calculated for various substitution sites and the feasibility of direct oxygen replacement of Cl atoms will be discussed. In particular, the substitutional energy costs of oxygen atoms at 5 different concentrations will be calculated. To maintain the charge neutrality of the system, two Cl atoms in the original AgCl lattice are replaced by substitutional oxygen, and 10 different combinations of Cl atom positions will be tested in order to indentify themost favorable structure. The energy calculation requires high cut-off energy because of oxygen, and the relaxation time is long due to large lattice distortion.As a result, each calculation requires 32 hours on 96 cores, which results in 5*10*32*96=154,000 core hours. (c) kinetically modeling the ionic transportation occurs at the Ag/AgCl interface. The structural model of the experimentally observed Ag(111)/AgCl(100) interface will be constructed and the kinetic barriers for the ionic transportations both in bulk phaseand on the Ag(111) surface will be quantitatively calculate by Nudged Elastic Band (NEB) method. The ionic transportation behavior of all defect types will be studied, each requiring 20 hours on 96 cores. The construction of interface model requires at least 200 atoms, and there are 3 possible reaction paths for Ag atom diffusion in the interfacial area. 5 different sizes of interface model will be tested, to account for the effect of different concentrations of mobile atom. Each NEB calculation for the interface structure is expected to take 36 hours on 96 cores. In total, 20*96*6+36*96*5*3~63,000 core hours in requested. All calculations will be carried out by the plane wave code VASP. The PBE exchange correlation functional will be used. Industry partnership: Project URL: http://www.anl.gov/imaging/project/photo-integrated-imaging-understand-and-… Requested allocation: 300000 Q1: 0 Q2: 0 Q3: 0 Q4: 300000 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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New LCRC report submitted for ds_ime
by support＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=ds_ime

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[LCRC Accounts] Project Request: PhotoCu2O
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

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: Liang Li Applicant's institution: ANL Applicant's division: NST Project Name: PhotoCu2O Project title: Density Functional Theory Study on the Reactivity of Surface-modified Cu2O Photocatalyst Associated funding: Integrated Imaging Strategic Initiative LDRD, DOE Other Systems: Internal: 500,000 core-hours, Carbon cluster at Center for Nanoscale Materials Science: The photoreduction of gaseous CO2 to liquid fuels has attracted considerable attention over the past few decades as a technically viable and environmentally responsible means to mitigate the global warming and fuel crises. However, CO2 is an extremely stable molecule and CO2 reduction is an energetically demanding process, so the design of efficient photocatalyst is shown to be of foremost importance. Cu2O is a particularly attractive candidate for the next-generation photocatalyst because of its high absorption coefficient and small electron affinity. Theoretical studies showed that Cu2O is thermodynamically capable of photocatalytic reduction of CO2 to methanol, but practically the stepwise CO2 reduction reactions are significantly hindered by kinetic reasons, and computational and experimental studies indicate that the CO2 conversion rate is quite limited on stoichiometric, defect-free oxide surfaces due to the low catalytic reactivity. However, it is shown that defected or modified surfaces typically have better catalytic performance. Herein, we propose a comprehensive computational study, performed in conjunction with experimental work by collaborators, to systematically investigate the effect of surface steps and transition metal dichalcogenides (TMDCs) coatings on the catalytic reactivity of Cu2O surfaces with different geometries. This work is directly integrated w ith experimental imaging in the sense that simulated Transmission Electron Microscopy (TEM) and Scanning Tunneling Microscopy (STM) images will be generated based on the ab-initio-deduced surface structure models and a direct comparison can thus be made with experiments. Project description: The proposed work involves Density Functional Theory (DFT) calculations of CO2 reductive reactions on pristine, stepped and coated Cu2O surfaces, with the goals of (a) identifying the active sites in the photocatalytic reactions on both flat and stepped surfaces, (b) understanding the atomistic mechanisms dominating the reaction kinetics and (c) determining the thermodynamically favorable structures of Cu2O surfaces with TMDCs coating. Different low-index Cu2O surface orientations, i.e. (100), (110) and (111), as well high-index surface facets, will be considered in our study. DFT total energy calculations and Ab-initio Molecular Dynamics (AIMD) will be employed in determining the favorable adsorption sites and configurations for CO2 and other intermediate products. It is expected that the insights derived from this work can help to advance the knowledge on elementary processes involved in CO2 reduction and to provide atomic-scale understanding towar d rational design of kinetically facile nanosystems. The proposed calculations will be performed using the plane wave DFT code Vienna Ab-initio Simulation Package(VASP). The PBE exchange-correlation functional will be used, in conjunction with the Hubbard U correction. The following calculations are specifically proposed for this study: (a) Various structural and electronic properties of bulk Cu2O will be calculated. and the convergence of CO molecule absorption energy on Cu2O(100) and (110) surface slabs will be tested by varying the slab geometry. The calculations on bulk Cu2O require 5,000 cores hours, whereas the calculations on clean and CO-adsorbed Cu2O slabs typically require 8 and 12 hours on 32 cores, respectively, and considering that there are 15 different configurations to investigate, (8+12)*32*15 ~7,600 core-hours would be a reasonable estimate. All together we request 5,000+9,600=14,600 core-hours for this part. (b) The energetics and kinetics of the CO2 reduction processes will be investigated on ten types of flat surfaces with different orientations and absorption sites, and another three types of stepped surfaces with high miller indices.On average, each calculation on flat surfaces runs 12 hours on 32 cores, and on faceted surfaces runs approximately 12 hours on 64cores, and for each surface configuration there are 7 different intermediate reactant types, which results in 8 Nudged Elastic Band (NEB) calculations to account for the complete reaction path. Each NEB calculation requires 14 hours on 64 cores for flat surfaces, and 20 hours on 96 cores for faceted surfaces. Therefore, all together we expect to need (12*32+14*64)*10*8+(12*64+20*96)*3*8~167,000. (c) The thermodynamically favorable interface structure of TMDCs coated flat low-index Cu2O surfaces will be determined. The calculations involve large super cells, and we will consider 6 structures with different surface coating morphologies and coverages on both (100) and (110) surfaces. AIMD simulations will be used to anneal the interfacial structures, each requiring approximately 24 hours on 128cores, and the subsequent DFT relaxations and NEB calculations combined requires on 20 hours 96 cores for each of the 8 reduction reactions. All together we expect to need (24*128+20*96*8)*6*2 ~ 221,000. Industry partnership: Project URL: http://www.anl.gov/imaging/project/photo-integrated-imaging-understand-and-… Requested allocation: 400000 Q1: 0 Q2: 0 Q3: 0 Q4: 400000 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] Yearly Allocation Request for UNEDF_Optimization
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Jason Sarich Project Name: UNEDF_Optimization Division: MCS Project title: Optimization for the NUCLEI SciDAC-3 Associated funding: DOE ASCR/NP/NNSA SciDAC-3 project NUCLEI DOE ASCR SciDAC Institutes FASTMath and SUPER Other Systems: Science: The NUCLEI (NUclear Computational Low-Energy Initiative) project will build upon recent successes in large-scale computations of atomic nuclei to provide results critical to nuclear science and nuclear astrophysics, and to nuclear applications in energy and national security. The large-scale computations we envision will transform the fields of low-energy nuclear physics and astrophysics. Physics topics to be addressed include nuclear interactions and their uncertainties, ab-initio studies of light nuclei and their reactions and of nucleonic matter and its astrophysical properties. We will also fundamentally advance the studies of neutron-rich nuclei and the fission of heavy nuclei, and the key nuclear physics issues in neutron stars and tests of fundamental symmetries. Project description: We are building upon our optimization successes under the SciDAC-2 UNEDF (Universal Nuclear Energy Density Functional) project in the successor project NUCLEI. In this project, optimizations over parameter spaces corresponding to energy density functional parameters will be performed using the Argonne-developed POUNDERS optimization algorithm. We will work with DFT codes HFBTHO and HFODD and begin work with ab initio codes such as MFDn. These physics codes will be run using parallel resources, in some cases with each of 116 nuclei being run simultaneously on separate nodes, in others (such as with MFDn), a simulating a single nucleus will require up to hundreds of nodes. In the past we have used OpenMP at the nucleus level in concert with library and compiler-based optimizations to bring the wall-clock time of a single by a factor 10. We will continue such code optimizations for the next-generation codes developed under NUCLEI. We anticipate using 20k core-hours for this task in FY16. For our parameter optimizations, we typically have 10-20 parameters and require on the order of 300 simulations. Based on the current simulation time, we would thus require 120 8-core nodes for up to 6 hours, or 6k core-hours for each version of the functional we want to optimize. We expect the number of core-hours will remain the same when using the new 16-core nodes. Past experience has let us to expect to do roughly 30 such optimizations in FY16, for a total of 180k core-hours for this task. POUNDERS is available in the Toolkit of Advanced Optimization (TAO), but we still prototype specialized versions of the algorithm using MATLAB/Octave on a single, master node. We will test updates to the TAO version on Blues and compare the performance and correctness against the MATLAB/Octave versions. As in the past, we will have roughly 4 users for this project. Industry partnership: Project URL: http://computingnuclei.org Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for rainfall
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Scott Collis Project Name: rainfall Division: EVS Project title: Using NEXRAD radar retrievals to test validation and scale dependance of rainfall and impact on hydrological modelling Associated funding: DoE-BER-ARM Plus DHS Other Systems: Assorted ANL systems (my own 32 core machine). Systems at OLCF used for formal ARM work (open cluster with no quota system..) Science: ARM is moving to a model as a product paradigm. NOAA both already has a very large operational network (NEXRAD) and fine scale model (3km, High Resolution Rapid Refresh, HRRR). This project will perform rainfall rate retrievals from NOAA radar and do a scale analysis comparison to HRRR rainfall fields. Furthermore we wish to extend this in collaboration with the University of Chicago to investigate the reaction of the subsurface rainfall stimulus and see if the same relations we see in nature hold true for that observed in climate models. Finally, we are using precipitation retrievals from near-city radars to investigate the impact of resolution of rainfall retrieval on culvert/streamflow predicted by hydrological models. This will enable an objective answer to the question: How high a resolution rainfall model (Regional model) is high enough? Project description: The project will use the Python-ARM Radar Toolkit (Py-ART) to ingest, correct and retrieve rainfall rates from dual polarimetric NOAA NEXRAD radars. Starting in Oklahoma, Chicago and Portland Maine, and move to investigating other regions. Since time steps (~10 minutes) are independent the methodology is pleasantly parallel. As part of the project we will be installing Py-ART (https://github.com/ARM-DOE/pyart) on Fusion/Blues and will likely need some support. The code is fairly efficient with higher demand components written in C and fortran. It is, however, memory intensive with 2-4GB per job needed. Fortunately this is perfect for the configuration of Blues. We have already mapped the radar problem to Blues using 1000+ cores effectively. Radically reducing the time to retrieve the rainfall rates We will be using this allocation to work through many years (5+) of radar data. Since our last request we have become more efficient at using Blues so the need for core hours has decreased and the amount of work done increased In addition we will be using our allocation for analyzing the results including comparison to gauge data. The team consists of myself and Jonathan Helmus. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 60000 Q1: 15000 Q2: 15000 Q3: 20000 Q4: 10000 Justification: Storage requirements: None, we have paid for a large storage system Thank You, The LCRC Accounts System

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New LCRC report submitted for nano-soft-assembly
by support＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=nano-soft-ass…

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New LCRC report submitted for nano-soft-assembly
by support＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=nano-soft-ass…

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New LCRC report submitted for rainfall
by support＠lcrc.anl.gov 14 Sep '15

14 Sep '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=rainfall

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[LCRC Accounts] Project Request: Comp_POP_Catalysts
by accounts＠lcrc.anl.gov 14 Sep '15

14 Sep '15

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: Fanjie Kong Applicant's institution: ANL Applicant's division: CSE Project Name: Comp_POP_Catalysts Project title: Computational studies of copper metalated catechol-containing porous organic polymers catalysts Associated funding: Catalysts Other Systems: None Science: The goal of this project is to explore, understand, and characterize, through modeling and simulations, the complex correlations between the structure, electronic features, and chemical reactivity of porous organic polymers (POPs) decorated with high densities of copper-(catecholate) groups. These discrete, monocatecholated complexes would be highly useful for applications such as gas storage,catalysis, or gas separations owing to their high specific surface area, good chemical stability and high structure control during synthesis. The central aim is to aid the ongoing experimental effort currently underway at CSE on synthesis of novel heterogeneous – primarily copper metalated catechol-containing POPs with superior activity and selectivity. Among the targeted catalytic transformations is selective oxidation of benzyl alcohol to benzaldehyde, which is a process of importance in various chemical technologies including those relevant to novel sources of energy. Project 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. Industry partnership: Project URL: Requested allocation: 720000 Q1: 0 Q2: 0 Q3: 0 Q4: 720000 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 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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