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

[LCRC Accounts] Project Request: Scienomics
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '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: John J. Low Applicant's institution: ANL Applicant's division: CELS Project Name: Scienomics Project title: A Molecular Model of Microporous Silicon Anodes Associated funding: Scienomics, Inc. Other Systems: Science: In previous phases of the project, a suitable simulation protocol for modeling the nanoporous structure of Raney Ni catalytic systems was established. The protocol was applied and validated on an alloy precursor with equal weight percentages (wt%) of Ni and Al which belongs to the industrially most widely used precursors. We then studied the influence of the initial alloy composition, the final Aluminum content or the precursor crystal structure on the porosity and density of Raney Nickel. This simulation protocol is generally applicable for modeling nanoporous materials. In the last years, these types of materials have been attracting much attention in the area of energy storage. To overcome the dependence on fossil fuels and because of the necessity to move towards renewable and sustainable energy resources, efficient energy storage systems become more and more important. Due to demanding requirements of industry and consumers on competitively viable energy storage technologies, it is crucial to understand and know the underlying storage mechanisms. Porous silicon anode is a very promising electrode in lithium ion batteries due to its very high capacity. However, such electrode present a major drawback, it experiences large volume changes during charge and discharge inducing pulverization of the electrode. To solve that problem these electrodes are carbon coated. Project description: Preparatory simulations were performed on such systems in order to adapt previous simulation workflow to this new material. A new workflow was defined using building and simulation engines available within MAPS Platform. Pores of desired radii were created along 100 direction of silicon anode. They were then simulated at higher temperature (300°C) before being quenched and equilibrated at 20°C. This protocol, allowed to well equilibrate the position of the atoms at the pore surface. Then different carbon coated approaches were tested: pore filled with different number of carbon atoms randomly placed, then equilibrated, carbon nanotube coated pores, atomic layer deposition of carbon on pore surface… This system was then submitted again to the previously defined protocol. Figure 1 [http://www.mcs.anl.gov/~jlow/scienomics/2016_allocation/Figure_1.png] presents examples of final structure of carbon coated porous silicon anode. Preliminary results show that carbon coating has an influence on the mechanical properties of the porous silicon anode which could therefore further explain the stability of the electrode once coated. In the next phase we plan to study two distinct aspects of the microporous silicon anode systems. It has previously been shown experimentally that carbon coating was stabilizing silicon anode upon Lithium cycling. In the first part of this phase we will therefore study the influence of carbon on the stability (structural, mechanical, thermal) of the silicon pore. We will also investigate the influence of different pore parameters such as the pore diameter or the wall size between two pores on these properties. In that scope, the previously mentioned protocol will be applied to generate the initial system conformations which will be energetically characterized. Stress-strain simulations will be performed in order to estimate Bulk and Young’s moduli of the systems. Finally temperature range will be used to understand the thermal stability of these systems. We believe that these different simulations will allow us the influence of carbon coating on the stability of the silicon anode. If the initial system generation can be done using relatively low simulations times (about 1 ns). Much longer simulations (about 20 ns) have to be performed for both the mechanical and thermal properties. One simulation of such system for 20 ns takes about 20h on 32 cores which represents about 640 core-hour. We believe that many different simulations will have to be ran for each system generated (1 simulation for the Young’s moduli on each direction (3 simulations in total), 1 simulation for the Bulk modulus and 1 simulation for the thermal stability) and we plan to generate several different initial systems (at least 3 different pore size, 3 different wall size and 3 different carbon coating approaches) which represent more than 100 simulations to be run. 100,000 core-hour will therefore be needed for this part of the project. The second part of the project we plan to study the influence of carbon coating on lithium adsorption and diffusion in silicon anode. For that both force field and ab-initio simulation will be used. Indeed a ReaxFF potential exists for simulating such systems. Reactive MD simulations will therefore be performed with and different amount of lithium and different amorphous anode systems (coated or not). We expect to run at least 1 ns simulations to see lithium diffusion during molecular dynamic. Additionally geometry optimization using periodic ab-initio simulation engine Quantum Espresso will be used to look at the different adsorption sites and diffusion mechanisms of lithium on both coated and non-coated silicon anodes. Such simulations are highly time demanding and another 100,000 core-hour would therefore be needed for this part of the project. This project will be using LAMMPS and Quantum Espresso. Both programs scale to thousands of cores for large unit cells. There will be four project members John J. Low from Argonne and the following three scientist from Scienomics. Biography of Relevant Members Dr. Robin Chaudret, Research Scientist at Scienomics, has a PhD in Computational Chemistry from the Université Pierre et Marie Curie of Paris. He has been doing research in the fields of organic, organometallic and bio chemistry. He applied and developed various tools to analyze and simulate the structure and reactivity of different systems. His ability to perform multiscale simulations (Quantum, Classical and QM/MM) allows him to cover a broad range of research areas such as homogeneous and heterogeneous catalysis, biochemistry or bioinspired chemistry, surfaces, etc. During his PhD and postdoc experiences he developed several collaborations with Paris or Montpelier Universities in France and Duke University in North Carolina and organized and participated to different meetings and published several papers. Dr. Sabine Schweizer, Senior Scientist at Scienomics has a Ph. D. in Theoretical Chemistry from University of Tuebingen, Germany. Her work experience is in the area of applying quantum chemical methods to large and small molecules. Her experience is particularly useful in the areas of homogenous and heterogenous catalysis, where energetics and dynamics play an important role in the reactions. She has experience working with multiscale hybrid methods combining quantum chemical and classical methods which makes her particularly versatile in applying Scienomics’ multiscale, multiparadigm MAPS platform to study hard materials such as surfaces, coatings, semiconductors, solar cells, etc. Dr. Lalitha Subramanian, Chief Scientific Officer and VP of Services has 18 years of experience providing insight into chemical systems and processes that are of critical interest to industry. Following her Ph. D. in Chemistry, her post-doctoral work was with Prof. Roald Hoffmann (Nobel Laureate) at Cornell University. She has been a leading architect of solutions in the areas of alternate energy, catalysis, materials design, and process optimization. She has worked on numerous proprietary projects for diverse companies and in this pursuit; she has delivered product enhancements, process optimization and cost savings to her customers. Lalitha maintains a broad range of partnerships in oil & gas, chemical, personal care, materials, semiconductors, automotive, aerospace, and pharmaceutical industries. She has co-authored a book on software techniques used in Materials Science published by CRC Press, 2005. She continues to present invited lectures and has numerous scientifi c publications. Industry partnership: About Scienomics Scienomics was established in 2004 and with selected partnerships with the best-of-the-breed (e.g.: Sandia National Labs, Max Planck Institute, Fraunhofer Institute, University of Illinois, Demokritos, University of Shanghai), Scienomics’s MAPS platform offers a unique and powerful blend of multiscale and multiparadigm modeling and simulation modules. With high quality science and industrial solution oriented applied research, Scienomics has garnered collaborative projects with companies in the areas of energy and green chemistry, alternate fuels, catalysis, polymers, biodefense, auto exhaust, etc. This exploratory project with Scienomics is intended to lead to collaborations with other industrial partners. Project URL: http://scienomics.com/references/collaborators-and-advisors/dr-john-low Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 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 HEIGHTS-3D
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Tatyana Sizyuk Project Name: HEIGHTS-3D Division: Project title: Advanced 2D and 3D Laser-Produced Plasma Processes modeling for EUV and BEUV Lithography and other advanced plasma applications. Modeling of transient events in full 3D fusion reactor environment. Associated funding: NSF, PIRE grant Other Systems: Science: Laser/target interactions: Laser Produced Plasma (LPP) systems are currently being considered as the main source of 13.5 nm photons for extreme ultraviolet lithography (EUVL) which is the technology for the manufacture of next generation computer chips. Development of compact high-resolution microscopy for water and carbon rich tissues such as proteins and lipids (Water-Window microscopy) is also based of LPP systems using various target configurations for plasma producing. The efficiency of these sources will determine the cost of future devices. Detailed source optimization requires significant experimental work and very costly efforts. Advanced modeling allows to accelerate the optimization process predicting optimum conditions and parameters based on fundamental analysis of all physical processes involved. Realistic predictions can only be done using well-benchmarked models with detail description of all the processes involved in complex multi-beam laser systems. The HEIGHTS package contains full 3-D description of all phases of laser target evolution. These include advanced modeling of laser photons interaction with droplet/vapor/plasma, target vaporization and ionization, plasma hydrodynamic expansion, thermal and radiation energy redistribution, and photons collection as well as detail mapping of photons source location and size. Plasma/wall interactions in magnetic fusion reactor: A fundamental issue in tokamak operation related to power exhaust during plasma instabilities is the understanding of heat and particle transport from the core plasma into the scrape-off layer and to plasma-facing materials. During abnormal and disruptive operation in tokamaks, radiation transport processes play a critical role in divertor/edge-generated plasma dynamics and are very important in determining overall lifetimes of the divertor and nearby components. This is equivalent to or greater than the effect of the direct impact of escaped core plasma on the divertor plate. We have developed and implemented comprehensive enhanced physical and numerical models in the upgraded HEIGHTS package for simulating detailed photon and particle transport in the evolved edge plasma during various instabilities. Project description: The developed models and packages will be used for 1) the analysis of edge plasma and materials response during transient events in entire fusion reactor geometry and 2) optimization of LPP systems for industrial applications. The developed models will be benchmarked with in-house experiments at our CMUXE center. We will upgrade the HEIGHTS package to include detailed models for the description of laser/matter interactions in short and ultra-short laser systems with various materials and for accurate modeling of target evolution and dynamics. Parallel implementation of models will be analyzed to improve the efficiency of 3D HEIGHTS packages. We will study the following state-of-the art multi-phase multi-physics engineering applications: 1. Optimization of LPP systems for EUV and Water-Window photon sources using multi-beam lasers with different directions and energy. These tasks will require comprehensive full 3D simulations using parallel computations. 2. HEIGHTS 3D LPP package will be used also for modeling of colliding plasma experiments to study plasma characteristics in the stagnation layers and to predict new structures formation in dependence on LPP multi-beam device parameters. 3. HEIGHTS 3D package for modeling of fusion reactor environment will be used for the analysis of power exhaust issues in various tokamaks. Improvement of the efficiency of parallel calculations will be one of the important tasks for this comprehensive package optimization. We could not use extensively these packages during the last year due to reduced priority for our project that resulted in long time waiting in the queue. This is the reason also that we did not use all allocated time for our project, so we tried to concentrate our work on models development and optimization using small server system. We hope to get higher priority in near future to use developed codes on fast Blues cluster. We depend highly on the use of this cluster since our comprehensive packages could not run efficiently on other systems with insufficient computer resources. We would like to request 450,000 allocation hours to conduct various optimizations, benchmarking, and parametric studies of the HEIGHTS 3D packages for several projects during FY2017. ~20% of the allocation will be for non-parallel jobs Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 450000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 150000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Comp_POP_Catalysts
by accounts＠lcrc.anl.gov 07 Sep '16

07 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Fanjie Kong Project Name: Comp_POP_Catalysts Division: CSE 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 two Cu centers in close proximity supported on catechol porous organic polymers (catPOPs). Our studies will study the connection of morphology, electronic features and catalytic functionality of two Cu centers catPOPs. The candidates for catalytic transformations (these systems will be tested) are the selective oxidation of benzyl alcohol to benzaldehyde. The activity and selectivity in the oxidation reaction of benzyl alcohol will be explored. The choices for the catechol-containing POPs and catalytic transformations are made based on the planned experimental investigations, some of which are currently undergoing. Within the planned studies, the issues that will be addressed are: 1) Use of pyridine, acetonitrile, tetrahydrofuran and thioanisole as ligands for displacement of mesitylene for two Cu centers catPOPs. In this respect, computations have been partly performed for pyridine. The upcoming studies will be extended to acetonitrile, tetrahydrofuran and thioanisole as ligands. The maximum coordination number of ligands will be identified and the binding energies will also be calculated for them. A detailed NBO analysis of the charge transfer between the two Cu centers, the catPOPs backbones and the ligands will be presented. The relationship between the ligands displacement sequence and the charge transfer of the two Cu sites and the connection between the ligand exchange activity and the electronic structure (in particular the electronic configuration of the Cu atom) will be discussed. The mechanisms (dissociative, associative or interchange mechanisms) of ligands exchange and will be explored. 2) Use of oxygen molecule to probe the oxidation of two Cu centers catPOPs. 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 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 the two oxygen atoms and the mass center of two copper atoms in the catechol-containing POPs. Another aspect of the work is the influence of the environmental factors, such as the presence of a solvent, on the morphology and/or the oxidation of two Cu centers catPOPs, in particular, in the involvement of acetonitrile, as a solvent in the catalytic transformations of oxidation of benzyl alcohol to benzaldehyde. 3) Use of benzyl alcohol for selective oxidation of benzyl alcohol. We will address the issue involving the mechanism of the selective oxidation of benzyl alcohol to benzaldehyde. A possible mechanism proposed by the experimentalists is the Stahl mechanism which consists of a two-stage catalytic mechanism (catalyst oxidation and substrate oxidation). Based on the Stahl catalytic mechanism, the reaction pathway of the selective oxidation of benzyl alcohol to benzaldehyde will be investigated. 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 chemical properties for two Cu centers catPOPs, and 2) the selective oxidation of benzyl alcohol to benzaldehyde is a priority research program which suits well with the high-performance infrastructure of the Fusion computational resources. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 720000 Q1: 180000 Q2: 180000 Q3: 180000 Q4: 180000 Justification: The scaling efficiency is indicated by the following example for NWChem as evaluated by us for One Cu catechol POP system (total of 962 basis functions): Cores Average SCF cycle (s) 96 1500 120 1000 Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for lith_ox_md
by accounts＠lcrc.anl.gov 06 Sep '16

06 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: John Russell Project Name: lith_ox_md Division: MSD Project title: Molecular Dynamics Calculations of Lithium Oxides Associated funding: Strategic LDRD project entitled Multiscale Modeling of Advanced Electrical Energy Storage Systems Other Systems: Science: We will perform molecular dynamics (MD) simulations on nanocrystalline lithium-oxide compounds (including Li2O and Li2O2) of relevance to lithium-air batteries. These simulations include determination of the structures, energies and some properties (such as the diffusivities) of the free surfaces and grain boundaries in these microstructures. A key feature of the simulation approach involves the use of a method to evaluate the Coulomb energy, forces and stresses by direct 1/r summation with spherical truncation (Wolf et al. 1999). This order-N method, which has recently been incorporated into the LAMMPS code that will be used for this work, is computationally superior to both the widely used Ewald method and fast-multipole methods while at the same time producing numerically identical and physically more transparent results. Using this approach, we are able to consider ionic systems consisting of a very large number of ions, thus enabling elucidation of microstructu ral phenomena and physical behavior that can subsequently be used as input to parameterize a physically realistic mesoscale battery model of microstructure evolution during the charge/discharge cycle. Project description: The goal of this project is calculate structural and thermodynamic properties of lithium-oxide materials and to develop parameters for collaborators studying mesoscale models where experimental values may be unavailable. Our initial approach will be to use a Buckingham potential to model covalent interactions and a Wolf summation potential for elecrostatic interactions in a fixed charge Li2O model as implemented in the LAMMPS molecular dynamics package. Our model systems will include free particles, surfaces and nanocrystalline materials. This modeling approach is well suited for large systems due to the favorable scaling of the potentials and software. LAMMPS is massively parallel with nearly linear scaling with system size which can allow for 100k+ atom models for tens of nanoseconds. We are also developing a variable charge lithium-oxide molecular dynamics potential suitable for modeling lithium superoxide, lithium peroxide, and Li2O. The computational cost of this method is estimated as 25x as expensive as a Buckingham pair potential, but with much greater flexibility to model different lithium-oxide stoichiometries. This request is for a modest allocation of ~25k core hours for testing and validation of a potential and finish this project. The key addition to the model will be the inclusion of polarization, which may be necessary to include in the model for a stable Li2O2 crystal. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 26000 Q1: 6500 Q2: 6500 Q3: 6500 Q4: 6500 Justification: Storage requirements: Thank You, The LCRC Accounts System

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New LCRC report submitted for lith_ox_md
by support＠lcrc.anl.gov 06 Sep '16

06 Sep '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=lith_ox_md

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[LCRC Accounts] Yearly Allocation Request for SnI4
by accounts＠lcrc.anl.gov 06 Sep '16

06 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: John Tse Project Name: SnI4 Division: XSD Project title: Modeling of the structure and vibrational dynamics of materials at High Pressure Associated funding: DOE and NSERC (Canada) Other Systems: Science: Electronic structure calculations are to be used to assist the assignments of vibrational density of states (VDOS) obtained from high pressure nuclear resonant inelastic x-ray scattering and diffraction experiments. Several phase transition systems will be studied with the combination of simulations and x-ray experiments done primarily at APS. There are two objectives for this renewal request. [1] Re-examination of the Sn vibrational density in the revitrified face center cubic phase from amorphous SnI4 at 60GPa. [2] Interpretation of the Eu and Fe atomic vibrational density of states in superconducting EuFe2As2 determined from nuclear inelastic scattering experiments. ][1[ SnI4 This is a continuation of the previous project. Using previous CPU allocation, we have performed First Principles Molecular Dynamics calculations and correctly reproduced the high pressure transformation sequence, viz. an ambient crystalline phase to an intermediate crystal structure prior to amorphization and subsequent recrystallization to a face-center cubic (FCC) phase at ∼64 GPa. The calculated Sn vibrational density of states (VDOS) were in good agreement with experiment available at the time below 60 GPa. The results were published in J. Chem. Phys., 143, 164508 (2015). However, recent experiments extended beyond 60 GPa have found that the Sn VDOS in the FCC phase differ significantly from theoretical predictions. The reason is not obvious. We propose to investigate the dynamics of the high pressure phase in more detail in order reveal the cause of this discrepancy. [2]EuFe2As2 Recently the Eu and Fe VDOS of EuFe2As2 under pressure have been measured with nuclear resonance inelastic scattering. It was found that upon compression the a-axis increases with a concomitant decrease in c-axis with increasing pressure. Furthermore, an anomalous softening of the lattice vibrations were observed in the Eu and Fe VDOS. The compression of the c-axis indicates the shortening of the interlayer As-As contact. This will lead to the change in the electronic state of the Fe atoms and this may be the cause of pressure-induced superconductivity in the tetragonal phase. The goal here is to investigate and uncover the link between the phonon softening with changes in the chemical bonding and the appearance of superconductivity using First-principles calculations. Project description: Static and dynamic First-principles electronic structure calculations will be performed to characterize the structure and vibrations of both the SnI4 and EuFe2As2 systems. The VASP code will be used primarily for geometry optimization. In previous work molecular dynamics were also performed with the VASP code. From our experience, on a small system consisted of 32SnI4 molecules in a cubic box(160 atoms) using only one k-point in the simulation, the scaling of VASP was quite reasonable up to 64 CPUS. In the new study, we wish to study to investigate system size effect to the vibrational frequencies. For this purpose, we wish to use the update Qbox code implemented with the ultrasoft pseduopotential (QBall). QBall/Qbox have been demonstrated to scale well on large computer cluster,s particularly on the IBM Blue/gene. Our first goal is to swtup QBall on the cluster and test the scalabiity on increasing the system size incrementally. In the primitive cell of SnI4 there are 4 molecules (20 atoms), we believe a model consisted of 3x3x4 or 4x4x4 replicate of the unit cell should be feasible. Since the Sn and I atoms in the high pressure FCC phase is positionally disordered, we shall employed the special quasi-random structure method (SQS) to generate the model. This is different from our previous study in which the structure obtained from the compression of the low pressure structure with molecular dynamics calculations was used. We expect the SQS will give a better representation of the disorder solid. For the EuFe2As2 calculations, a proper account of the van der Waals interaction between the u-Fe-As layers is essential. We will use a non-published version of Qbox from the author F. Gygi that included the non-local van der Waals functional. First-principles molecular dynamics calculations will be performed in the pressure range from 0 - 15 GPa. Will investigate the change of chemical bonding using Bader's quantum theory of atoms-in-molecule e analysis of the charge density. The Fe and Eu VDOS as a function of pressure will be computed and compare with experiments. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 491520 Q1: 122880 Q2: 122880 Q3: 122880 Q4: 122880 Justification: Storage requirements: The MD trajectory files are quite large. From previous experience for each run, the total size of all output files are close to 1 Gb. We request 1 TB of disk storage Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Anharmonic_systems
by accounts＠lcrc.anl.gov 06 Sep '16

06 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Darya Aleinikava Project Name: Anharmonic_systems Division: CSE Project title: Analysis of dynamical complexities of highly anharmonic systems Associated funding: Other Systems: High-performance GPU cluster Golem Science: The goal of this project is to continue the study of the dynamical complexities of systems with arbitrary degree of anharmonicity. The first objective of this work is to calculate the exact density of states (DOS) of finite-size systems, such as atomic clusters, and to use it to analyze their properties as a function of composition and size. DOS is the central figure of statistical mechanics since it is the basis for computation of all the other statistical mechanical characteristics, and it also plays a major role in theories of chemical kinetics because it allows a direct evaluation of reaction rate constants. The non-trivial problem of finding DOS for arbitrarily anharmonic systems has been researched extensively over the last 60 years, but no exact solution that would be applicable in all cases was found. We developed the exact solution in the frameworks of both classical and quantum mechanics and implemented it in the form of efficient algorithms. The solution involves MD simulations and analysis of data generated dynamically. Specifically, will produce power spectra, which serve as an input into t he newly developed algorithms, yielding the exact anharmonic density of states thus eliminating the need to use various approximations. As the second aspect of the project we will address the problem of mixing in heterogeneous systems, where we plan to utilize such descriptors as mixing coefficient and dynamical degree of freedom, collected during MD simulation runs, to investigate the structural changes of different isomers during high-energy dynamics which is of particular importance in the study of multiple-steps melting transitions. Project description: We are planning to extend the work done during the previous years, and continue the analysis and characterization of the thermal behavior of homogeneous and heterogeneous (specifically, pure Al and Ni, and bimetallic Al/Ni) clusters as a function of size and composition, including the phenomenon of their solid-like to liquid-like transition. During MD simulations we will collect data for various descriptors, which include caloric curve, root-mean-square bond length fluctuation, heat capacity, mixing coefficient, dynamical degree of freedom, power spectrum, and DOS. These will be obtained and analyzed for the entire clusters as well as their subsystems. The central figure under investigations will be the study of the “chameleon” effect, the phenomenon of apparently similar dynamical degrees of freedom of various seemingly entirely different subsystems in a single heterogeneous cluster. The work will cover a broad range of sizes (up to ~10^2 atoms) and compositions. In order to obtain the necessary data for the descriptors discussed above, the average MD runs will require 16 cores/node * 5 nodes * 110 hours of run time = 8800 core-hours. The calculation of energy dependence of density of states for each cluster will amount to 16 cores/node*5 nodes*0.1 hours=8 core-hours. Thus to analyze one cluster of a specific composition, on average 8800 core-hours + 8 core-hours=8808 core-hours will be required. We estimate that we will study 55 different clusters of various sizes and compositions. Therefore we project that the total computational time will be 8808 core-hours*55 structures+2000 hours development = 486,440 core-hours. Out of requested 486,440 core-hours, 3% of the time will be allocated for single-core jobs. The number of people to run these simulations is 2. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 486440 Q1: 121610 Q2: 121610 Q3: 121610 Q4: 121610 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: Laser_ign
by accounts＠lcrc.anl.gov 06 Sep '16

06 Sep '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: Bipin Bihari Applicant's institution: ANL Applicant's division: ES Project Name: Laser_ign Project title: Modeling of laser ignition in natural gas stationary IC engines. Associated funding: DOE-Advanced Manufacturing Office Other Systems: Science: The chemical and thermal processes during the spark-plasma generation and ignition delay period dictate the subsequent combustion event efficiency and may provide answers to why one ignition system performs better than its counterpart. This project aims to investigate laser spark generation, gas-breakdown dynamics, expansion and decay of plasma, and its evolution to ignition kernel development leading to combustion as applied to IC engine environment. Project description: Laser ignition in natural gas IC engines shows superior performance for lean mixtures than conventional spark systems under similar conditions. This project intends to model shape, size, temperature profiles, and species density profiles of laser induced plasma and effect of these factors on natural gas combustion. The methods used will utilize Converge CFD software to model plasma and combustion reactions. Simulation results will be validated against experimental results of laser ignition in single-cylinder NG IC engine (ES div.), visualization of laser spark and combustion (ES div.), and x-ray radiography (APS). I would like to request an average 120,000 core-hrs. per quarter. Industry partnership: N/A Project URL: Requested allocation: 475000 Q1: 100000 Q2: 125000 Q3: 125000 Q4: 125000 Justification: Storage requirements: 5TB Converge data files for 3D transient simulations easily grow very large. 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 Lattice-QCD
by accounts＠lcrc.anl.gov 06 Sep '16

06 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Donald Sinclair Project Name: Lattice-QCD Division: HEP Project title: Lattice simulations of QCD at finite baryon number density Associated funding: DOE Other Systems: NERSC "Edison", Cray XC30 and "Cori", Cray XC Allocation 20,000,000 MPP-hours. TACC cluster, "Stampede" Allocation 2,411,079 SUs SDSC cluster, "Comet" Allocation 2,411,079 SUs PSC cluster, "Bridges" Allocation 1,171,341 SUs Science: Our goal is to study the physics of nuclear matter from first principles (QCD) both at zero and at finite temperature. We aim to study the phase diagram of QCD in the baryon-/quark-number density -- temperature plane or equivalently in the quark-number chemical potential (mu) -- temperature plane. QCD at finite mu and zero temperature describes hadronic and nuclear matter. This probes the physics of neutron stars and possibly heavy nuclei. Our interest here is to observe the transition from hadronic matter to nuclear matter expected to occur for a mu value a little below one third of the nucleon mass. Later we will search for exotic states of nuclear matter such as colour-superconducting states. At finite temperature, we will study the phase transition from hadronic/nuclear matter to a quark-gluon plasma. Here we will be interested to determine the existence and position of the critical endpoint where this transition is expected to change from a crossover to a first -order phase transition. The finite temperature behaviour of hadronic/nuclear matter is relevant to the physics probed by relativistic heavy-ion colliders (RHIC, FAIR...). In addition nuclear matter at high temperatures was present in the early universe. QCD at finite mu has a complex fermion determinant. Hence standard methods for simulating Lattice QCD, which rely on importance sampling, fail. One method which can be applied to such problems is the Complex Langevin Equation. Earlier attempts at applying this method to QCD at finite mu had been frustrated by runaway behaviour which adaptive updating was unable to control. Recently there has been progress in preventing such behaviour by use of appropriate gauge fixing (gauge cooling). We are now simulating Lattice QCD at finite mu using complex-Langevin simulations with gauge cooling. Since, even when complex-Langevin methods converge they are not guaranteed to converge to the correct results, such simulations should be considered explorative until we determine the range of validity of this method. Project description: A field theory in the Euclidean time regime can be quantized in terms of a partition function which is the functional integral over the c-number fields of the exponential of minus the action. In the Langevin equation, the fields evolve in a fictitious time such that the derivative of each field with respect to this time is minus the derivative of the action with respect to that field -- the drift term -- plus a gaussian distributed random number appropriately normalized. It can be shown that in the large 'time' limit the fields are distributed with weight exp(-S), where S is the action. The Langevin equation can be extended to the case where S is complex, by replacing the real fields by complex fields. Here it can only be demonstrated that the time averages of observables give the correct expectation values, when the region traversed by the fields is compact and S is holomorphic in the fields. When this Complex Langevin Equation (CLE) is applied to Latti ce QCD, the gauge fields must be extended from SU(3) to SL(3,C) and the action involves the gauge fields and their inverses, but not their hermitian conjugates. The fermions are integrated out producing a power of the determinant of the Dirac operator. We obtain an effective action for the gauge fields by using the identity, determinant(M)^q=exp{q*ln[determinant(M)]} =exp{q*Trace[ln(M)]}. The trace is replaced by a stochastic estimator. The derivative with respect to the fields introduces an inverse of the Dirac operator M, which is evaluated using the conjugate gradient method. Unfortunately, since the determinant has zeros, the inverse of M and thus the drift term have poles, so that the drift term is not holomorphic but meromorphic in the fields. It is for this reason that, although the domain over which the fields evolve appears compact, convergence of the observables to their correct values is not guaranteed, and must be checked. We integrate the CLE numerically, inverting the Dirac operator using the conjugate gradient method. The fermion fields are placed on the sites of a 4-dimensional hypercubic lattice and the gauge fields on the links, making the action gauge invariant. If we label the sites by the 4-vector (x,y,z,t), we parallelize using MPI giving each task 1 t coordinate and nz adjacent z coordinates. The x and y coordinates are internal to each task. Each task then performs the same number of operations, and the communications are all nearest neighbour and homogeneous. In particular M only connects nearest-neighbour sites and is sparse. M is discretized using the staggered fermion method. Gauge cooling is implemented to minimize the sum over links of Tr{UU^dagger+(UU^dagger)^[-1]-2}, where U are the lattice gauge fields. Because we use 64-bit floating point (our previous simulations used 32-bit floating point except places where precision is critical), scaling is not as good as is in our previous work. In addition, since we can anticipate algorithmic changes, we have not optimized our conjugate gradient routine as aggressively as before. We plan to do this, as soon as we are satisfied that we have an optimum version. We only have absolute (Gflop) performances for 12^4 lattices measured on NERSC computers. The best such performance was 3.0 Gflops/core on Cori. We assume that the best performances on NERSC machines for 16^4 lattices would be similar. On 64 cores the performance of the code on a 16^4 lattice on the 32 core Haswell nodes of Blues was approximately 10% slower than on Cori. On the 16 core Blues nodes, the performance was approximately 25% slower than on Cori. For scaling studies on Blues, see the Large Allocation Efficiency section. We have performed runs on a 12^4 lattice at beta=6/g^2=5.6 (g is the lattice QCD bare coupling) and quark mass m=0.025, over a wide range of mu values. The results of these runs are in qualitative agreement with what is expected. However, there are quantitative deviations from our expectations. Running with the same beta and m values on a 16^4 lattice for a selection of mu values showed that these deviations are not a finite volume effect. On the 16^4 lattice we are able to simulate at weaker coupling (beta=5.7). At mu=0 we find far better agreement with known results than for beta=5.6. We are extending our beta=5.7 simulations to mu =/= 0 on Blues and Bridges at PSC to determine if there is similar improvement away from mu=0, and propose to continue these runs in FY2017. Note that we have less than 500,000 hours on Bridges until January, 2017. The current runs being performed on Blues are on 16^4 lattices, where we are using 64 cores (2 32-core Haswell nodes). Each job takes 50-60 wallclock-hours. We plan to run similar jobs in FY2017. We intend to run 2 such jobs concurrently, or 1 128 core job. When we are convinced that we have the code we wish to run in extensive production, we will apply optimizations that have proved effective with other codes, to the conjugate gradient routine where the jobs spend most of their time. Project website:www.hep.anl.gov/dks Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 1000000 Q1: 250000 Q2: 250000 Q3: 250000 Q4: 250000 Justification: We estimate that our code achieves approximately 3 Gflops per core on the Haswell nodes for the 64 cores we plan to use for production. 64 cores is the 'sweet spot' for 16^4 lattices where the per core performance is maximum. The following table shows wallclock times for identical benchmark runs on various numbers of cores on the 32-core Haswell nodes on Blues. Each run used all 32 cores on each node, and 1 task/core. 32 cores haswell = 51m44.125s 64 cores haswell = 21m41.861s 128 cores haswell = 13m3.596s 256 cores haswell = 9m43.317s The following table shows wallclock times for identical benchmark runs on various numbers of cores on the 16-core nodes on Blues. Each run used all 16 cores on each node, and 1 task/core. 16 cores = 129m35.228s 32 cores = 52m37.305s 64 cores = 25m35.144s 128 cores = 17m55.801s 256 cores = 16m40.058s As indicated above these numbers would be expected to improve when we apply further optimizations to the conjugate gradient code, which have proved effective on other, similar codes. Our request is based on performing 2 64-core or 1 128-core job continuously, assuming that Blues will be available for production 90% of the time. Storage requirements: 1 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for navistar_tbc
by accounts＠lcrc.anl.gov 06 Sep '16

06 Sep '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: navistar_tbc Division: ES Project title: Modeling Heat Loss through Pistons and Effect of Thermal Boundary Coatings in Diesel Engine Simulations using a Conjugate Heat Transfer model Associated funding: DOE - Office of Vehicle Technologies, Navistar Other Systems: Navistar International Corporation Science: The aim of this project is to use CFD models to access the impact and feasibility of thermal barrier coatings to increase diesel engine efficiency. The strategy is to model the solid state heat transfer coupled to the fluid domain. Such detailed heat transfer models have demonstrated their ability to investigate heat transfer mechanisms in engine simulations which are characterized by uncertain boundary conditions. Project description: Heat loss through wall boundaries play a dominant role in the overall performance and efficiency of internal combustion engines. Typical engine simulations use constant temperature wall boundary conditions. These boundary conditions cannot be estimated accurately from experiments due to the complexities involved with engine combustion. As a result, they introduce a large uncertainty in engine simulations and serve as a tuning parameter. Modeling the process of heat transfer through the solid walls in an unsteady engine computational fluid dynamics (CFD) simulation can lead to the development of higher fidelity engine models. These models can be used to study the impact of heat loss on engine efficiency and explore new design methodologies that can reduce heat losses. In this work, the Supertruck work is further extended. A single cylinder diesel engine is modeled along with the solid piston coupled to the fluid domain. Conjugate heat transfer (CHT) model ing techniques were implemented to model heat losses for a full cycle of a Navistar diesel engine. This modeling work will be continued to future engine designs. Spray inclusion angles were found to be an important factor influencing heat transfer. This aspect needs to be studied in detail. Future simulations will also aim to model heat transfer through the engine head. The project aims to optimize the piston bowl and injection parameters while minimizing heat loss through the engine. The CFD model predictions will significantly help in evaluating future design strategies. Industry partnership: Navistar International Corporation Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: 5 TB Thank You, The LCRC Accounts System

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