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

[LCRC Accounts] Yearly Allocation Request for Denso_simulations
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: Kaushik Saha Project Name: Denso_simulations Division: ES Project title: Numerical Investigation of Effectiveness of Enriched Nitrogen and Oxygen Using Air Separation Membranes for Internal Combustion Engines Associated funding: WFO for Denso Corporation Other Systems: Science: This project will use an Eulerian-Lagrangian Computation Fluid Dynamics (CFD) software called CONVERGE to model gas exchange, mixture formation, diesel spray formation and combustion characteristics for the proof-of-concept study, utilizing the idea of donut-combustion, with enriched O2 at the core, surrounded by enriched N2. ‘Enriched’ indicates proportion of a specific species, such as, O2 is higher than its proportion in Air. Project description: The project is divided in two parts: In the first part, closed cycle (IVC to EVO) combustion simulations will be carried out to understand the effects of – grid resolution, initial levels of swirl, RPM, start of injection and enriched versus air configurations, on the mixture formation and combustion performance. Sector simulations will be carried out for these parametric studies to provide fundamental understanding, without consuming excessive core-hours. In the second part, open-cycle (including intake, compression, power and exhaust strokes) with full 360⁰ geometry will be carried out to first understand the gas exchange processes between N2 enriched and O2 enriched streams for different combinations of intake and exhaust conditions. With intake and exhaust manifolds included in the computational domain, periodic boundary conditions are no longer valid and therefore, sector simulations will not be good enough to capture the physics of the problem. Once an optimum setting is inferred for gas exchange, spray injection and combustion simulations will be carried out. Multiple cycles will be carried out in the simulations to reach a reasonable convergence to provide representative estimates of the flow-field and the combustion phenomenon. Following the completion of the above-mentioned simulations, different injection and combustion strategies will be explored, such as injection timing, inclusion angle, piston bowl designs, cylinder head designs, different combustion modeling approaches. We achieved significant progress in both these parts in FY16 and hope to continue working on FY17 with the LCRC allocation. Industry partnership: DENSO Corporation Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 350000 Q1: 50000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: 5 TB. For the past couple of years it has been evident 1 TB storage space is clearly not enough. We needed approximately 5 TB space. With higher fidelity simulations needed to be run this year we will definitely at least 5 TB of storage space. Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Supernova_DES
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: Stephen Kuhlmann Project Name: Supernova_DES Division: HEP Project title: Supernova analysis and modeling for Dark Energy Survey Associated funding: DOE/Office of Science/High Energy Physics Other Systems: 32 nodes ANL/HEP division, 50% time Science: The Dark Energy Survey is a 5-year DOE project to study cosmology, dark energy, and dark matter. It has just completed it's third year of data collection, and it has discovered many thousands of new supernova explosions in distant galaxies. The key to supernova cosmology is the measurement of the brightness of the explosion. We are determining this brightness using data packages on the LCRC cluster, as well as simulating the explosions using a detailed parametric model. These packages led to four publications in the past year of these data. Project description: The project is to define the supernova cosmology uncertainties for the Dark Energy Survey, using a combination of data analysis and parametric simulations. This project uses three software packages, all of which are compiled and running successfully at LCRC. We do not anticipate needing further packages. The SNCosmo and PYMEEP packages were compiled by the LCRC support team and are softenv products, and the SNANA package was compiled by project members. There are 10000 supernova data candidates each year, and the analysis of these take 1K core-Hrs total. Including the year 4 data this will be 4K core-Hrs per analysis run. With calibration changes and software improvements, we typically need 5 analysis runs per data set. This is only 20K core-Hrs total for the entire year, but simulations require much more. We find 10% of the data candidates are worthy of cosmology, and for simulations we need x50 more statistics than cosmology data candidates to define cosmology uncertainties (using 10 different simulation parameters). With these numbers we estimate we need 30K core-Hrs per quarter. This project will involve four members of the ANL/HEP DES collaboration, as well as students and staff from Loyola University Chicago. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 120000 Q1: 30000 Q2: 30000 Q3: 30000 Q4: 30000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for qmc_for_nuclei
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: Robert Wiringa Project Name: qmc_for_nuclei Division: PHY Project title: Quantum Monte Carlo Calculations of Light Nuclei Associated funding: DOE Office of Nuclear Physics Other Systems: ANL Blue Gene/Q (INCITE 65M hours for 12C studies) Science: This project uses Quantum Monte Carlo [Green's function (GFMC), variational (VMC), cluster VMC, and auxiliary-field diffusion (AFDMC)] methods to compute ground-state and low-lying excited-state expectation values of energies, densities, electroweak transitions and response, spectroscopic overlaps, etc., for light- and medium-mass nuclei and low-energy scattering reactions involving these nuclei. Realistic two- and three-nucleon potentials and one- and two-body electroweak charge and current operators are used. Our goal is a description of all of these systems using a Hamiltonian that also provides an excellent description of nucleon-nucleon scattering and nucleonic matter. Such a `standard nuclear model' can then be used, for example, to compute low-energy astrophysical reactions which cannot be experimentally measured. We are also actively engaged in making predictions that can and are being tested at experimental facilities such as ATLAS, NSCL, TRIUMF, and JL ab. Project description: A) Electromagnetic form factors We are studying a variety of electromagnetic properties and transitions in light p-shell nuclei, including both one- and two-body charge and current operators that include the effect of meson-exchange currents. We are in the midst of a program to evaluate electromagnetic form factors in nuclei with 3 to 12 nucleons. These are allowing us to extract nuclear magnetic radii and Zemach moments, which provide corrections to measurements of nuclear charge distributions in muonic-atom experiments. This work is supporting experiments at Argonne's ATLAS facility, at Jefferson Lab, and at TRIUMF. We expect to use 80,000 core hours for this work in FY17. B) Weak decays of light nuclei In a related development, we are studying the weak decays of light nuclei, including 3H, 6He, (7,8,9)Li, 7Be, 8B, and (9,10,11)C. The lighter nuclei have been studied previously and the bulk of the experimental value is given by one-body Fermi and Gamow-Teller terms. However, these provide only half the experimental matrix element in A=8,9 nuclei, so we are working to incorporate two-body meson-exchange current contributions and to look at additional terms like weak magnetism. This work is relevant to ongoing experiments at ATLAS and at U. of Washington. We are also making model studies of neutrinoless double beta decay, a top priority as the next major DOE Nuclear Physics construction project, in 8He and 12Be. We would like 80,000 core hours for this project in FY17. C) A=11,12 nuclei Extensive effort has gone into GFMC calculations of 0+ states in 12C using Mira, but only a few exploratory calculations of other A>10 nuclei have been made. We have made some progress on trial functions for 11B, and 12Be but other cases like 11Be and 12B remain to be studied, particularly wave functions that are "clusterized." The VMC codes for these trial functions are running efficiently using a mix of OpenMP inside nodes and MPI between nodes. We would like 100,000 cpu hours for this work in FY17. D) Cluster VMC for medium-mass nuclei We have revived an older program for cluster VMC calculations of medium-mass nuclei. A major focus has been on incorporating new optimization schemes for finding the best variational wave function parameters for a given nucleus. We have had significant success with 16O and have evaluated momentum distributions and the charge form factor. We are focusing now on 40Ca. Our long term goal is to compute nuclear matrix elements for double-beta decay in 48Ca and for neutrino scattering on 40Ar, which is the preferred target for next-generation neutrino oscillation experiments. We would like 80,000 cpu hours to continue this work in FY17. E) Nuclear Structure with chiral effective field theory Our VMC and GFMC nuclear structure studies have generally been made with a Hamiltonian consisting of our local coordinate-space Argonne v18 two-nucleon potential and Urbana/Illinois three-nucleon potentials. An alternative method of constructing nuclear Hamiltonians using chiral effective field theory has become popular in the last decade, but such potentials have generally been non-local momentum-space models not suitable for use with our many-body methods. However, coordinate-space versions of these potentials have now become available and we have calculated for nuclei up to A=6. We want to continue testing this alternate class of Hamiltonians for nuclei up to A=12, and will need 100,000 cpu hours in FY17 for this purpose. Industry partnership: The URL window refuses to accept our project website, so I am listing it here: www.phy.anl.gov/theory www.phy.anl.gov/theory/research/av18/ www.phy.anl.gov/theory/research/density/ www.phy.anl.gov/theory/research/density2/ www.phy.anl.gov/theory/research/momenta/ www.phy.anl.gov/theory/research/momenta2/ www.phy.anl.gov/theory/research/overlap/ Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 440000 Q1: 110000 Q2: 110000 Q3: 110000 Q4: 110000 Justification: Storage requirements: none required Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for XRayCluster
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: Phay Ho Project Name: XRayCluster Division: CSE Project title: Intense x-ray interactions of heterogeneous nanoclusters Associated funding: DOE Other Systems: Science: The x-ray free-electron laser (XFEL) pulses, currently available at the Linac Coherent Light Source (LCLS) and Spring-8 Angstrom Compact Free Electron Laser (SACLA) facilities provide researchers with unprecedented tools to resolve the dynamics of atoms and electrons with atomic resolution. A recent mode of operation involves sequences of two pulses with different photon energies and controllable femtosecond delay between pulses enabling pump-probe experiments to investigate matter under extreme conditions and create real-time “movies” to track the ultrafast processes as they evolve. However, radiation damage induced by high intensity x-ray radiation in these crystals is unavoidable. In particular, x-ray photoionization, inner-shell transitions (Auger and fluorescence) and secondary ionization can take place with high probability within the pulse duration, and these processes can damage the structure of the molecules and potentially limit the usefulness of the se intense x-ray pulses for molecular structural determination. Our goal is to investigate the fundamental mechanisms of the damage in clusters of varying size, with an ultimate aim of understanding phenomena from molecular to the nanometer scale. Project description: In order to obtain an atomistic view of the dynamical x-ray damage processes and the subsequent structural distortion on the target system throughout the x-ray pulse, we use a combined Monte-Carlo/Molecular-dynamics (MC/MD) computational model. At first, the rates of all inner-shell transitions and the cross sections of photoionization of each subshell will be obtained with Hartree-Fock-Slater calculation. During the x-ray pulse, the occurrences of the photo-ionization and inner-shell decay processes and the site of their occurrences are treated by Monte-Carlo type methods. Subsequently, the dynamics of the photoelectrons, Auger electrons and the atoms/ions in the systems are tracked using molecular dynamic method. The advantage of this MC/MD model is that it allows us to compute the time-dependent coherent x-ray diffraction pattern of the target system by tracking the position of the delocalized electrons and the configuration (electronic configurat ion and charge state) and positions of atoms/ions. Recently, we have modified our MC/MD code to enable calculation of atomic transition rates on-the-fly. This development is essential for clusters containing heavy elements, which have large number of electronic configurations, and it avoids storing of all the transition rates in each compute node that requires tens or hundreds on GB go memory. For this coming year, we plan to investigate the effects of x-ray energy, pulse duration, pulse fluence and particle size (1 to 25 nm) on the complex mechanism of radiation damage with nanoscale doped rare-gas core-shell clusters as our target systems. Our choice of the target systems is motivated by the idea that a sacrificial layer (tamper) is added on the sample to prevent the rapid loss of electrons in the sample during the XFEL, resulting in improvement of the quality of sample's structural information recorded in the scattering patterns. In particular Helium dopant will be investigated for their ability to protect an embedded Xenon cluster. For Xe/He clusters, various particle sizes (core size and dopant thickness) will be examined. Among other things, we will monitor the fluorescence spectrum, x-ray diffraction pattern, charge-state distribution, energy spectra, lattice dynamics, and dynamics of photoelectrons, Auger and secondary electrons in order to gain a more complete dynamical picture of the interaction of intense x-ray pulses with nanoscale materials. The results will aide the development for larger systems, approaching the experimental sizes of 100 nm. Our code includes a modified LAMMPS code to perform MD calculation. LAMMPS is known to have good scalability with MPI/OpenMP parallelization on high-performance computing machines. Our code has been used to investigate the ionization dynamics of homogeneous system on Mira and show excellent scaling efficiency up to 8192 nodes (65536 cores). Since Monte-Carlo sampling is used, each calculation is repeated for many realizations until a numerical convergence is reached for the physical quantity of interest. Thus, many simulations, each uses 8-32 compute nodes, will be bundled as a 128-node job. For this year, we plan to submit 40 jobs, each will require 6 hours and 128 nodes. This corresponds to a total of 409600 core-hours. In addition, we will need about 2400 core-hours for development. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 412000 Q1: 103000 Q2: 103000 Q3: 103000 Q4: 103000 Justification: Storage requirements: 1 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for PROTEUS_2015
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: Emily Shemon Project Name: PROTEUS_2015 Division: NE Project title: PROTEUS Neutronics Analysis Associated funding: DOE NEAMS Program Other Systems: Small NE Linux clusters, Mira (BG/Q) - Catalyst so no official allocation Science: Perform verification calculations for the ANL-developed PROTEUS neutronics code for nuclear reactor calculations. Project description: Code: Primarily using the PROTEUS-SN code, a high fidelity, continuous FEM code modeling neutron transport. The code scales extremely well both weak and strong. Finalist for Gordon Bell Prize when first developed. We need an allotment of LCRC resources for intermediate size jobs which don't fit well on the BG/Q (ALCF) queues. Our typical mode of operation is to use as many cores as possible to reduce runtime, but for small problems (geometrically small), the scaling is limited by the number of finite element vertices. Use of reflective boundary conditions increases the time to solution. Therefore small problems with reflected boundary conditions can use only a 1000 or less processors but runtime can be long (>60 minutes) which doesn't fit well for the BG/Q queues. Our exact problem cases vary year to year depending on requests from our funding source (DOE NEAMS). All problems are run to perform verification and validation tests and are typically space-angle-energy convergence studies which are eventually compared with either continuous energy Monte Carlo (gold standard) or legacy homogenized nodal methods (conventional technique). Industry partnership: n/a Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 500000 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 125000 Justification: PROTEUS-SN scales extremely well (beyond the core count of LCRC). Finalist for Gordon Bell Prize in supercomputing. Uses pure MPI. Very little I/O (HDF5 file optional). 90% strong scaling in space and angle parallelism provided 2000+ vertices/processor and 2+ angles/processor are used. Scaling beyond that is not effective. Most problems we run are in the 200,000+ vertex range and 32+ angle range. Storage requirements: 1 TB is fine Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for LCRC_on_demand
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: Pierre Riteau Project Name: LCRC_on_demand Division: MCS Project title: Providing on-demand resources in the LCRC environment Associated funding: Other Systems: Chameleon Cloud: 20000 node-hours Science: Develop a system capable of providing on-demand resources inside a batch environment. Project description: The LCRC on Demand project aims to explore a confluence of on-demand availability, environment management, and HPC scheduling to find methods that will allow us to combine support for on-demand, currently requested by our APS users, and support for batch computing, currently the only mode of computing available in LCRC. This project has the following objectives: - To combine batch scheduling as currently used in LCRC with on-demand workload such that we can schedule as many on-demand requests as possible with as little impact on utilization as possible - Provide it in parallel with batch scheduling capability currently supported in LCRC, with the least possible disruption, other than in terms of policy, to LCRC users, i.e., where possible using the same interfaces and the same technology as used currently. - The solution should be flexible in order to support different modalities: running on-demand computing as jobs, running them via providing access to containers / VMs where users can execute the jobs themselves, or use the containers / VM for independent access, e.g., via SSH - The solution should be flexible in that it does not pre-suppose a specific policy or particular job submission patterns not currently assumed in the batch scheduling environment - The solution should be flexible in terms of technologies used Our proposed architecture is to at any given time divide up nodes in the cluster into two pools: an on-demand pool and a batch (on-availability) pool and implement a mechanism that will dynamically move nodes from one pool to the other to maximize the objective stated above. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 100000 Q1: 25000 Q2: 25000 Q3: 25000 Q4: 25000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: Xe_U3Si2_UMo_UO2
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: Yinbin Miao Applicant's institution: ANL Applicant's division: NE Project Name: Xe_U3Si2_UMo_UO2 Project title: Xe Behavior in Uranium Alloys and Compounds Associated funding: DoE Other Systems: None Science: Fission gas behavior is one of the key factors that influence the performance of nuclear fuels. As a major gaseous fission product, Xe forms intragranular bubbles and intergranular bubbles, and consequently causes fission gas release. All of those microstructure modifications affect a series of properties, especially the thermal conductivity of the nuclear fuel material, leading to the degradation of fuel performance. Thus, establishing a fundamental understanding of fission gas behavior using atomistic simulation in different types of uranium alloys and compounds, including commercial fuel UO2, research reactor fuel U-Mo, and accident tolerant fuel concept U3Si2, will accelerate the development of the precise fuel performance codes for those nuclear fuel materials, and eventually advance the application of nuclear energy in the future. Project description: In this proposed project, molecular dynamics (MD) simulation will be used to investigate the microstructural fission gas behavior in a series of uranium alloys and compounds, including UO2, UMo, and U3Si2. LAMMPS code will be used to realize the MD simulation. For each type of those fuel materials, a most optimized empirical potential will be selected (Buckingham potential for UO2-Xe, modified or original embedded atom method potentials for UMo-Xe and U3Si2-Xe). The results will be compared with the experimental post-irradiation examination (PIE) data I or my group members collected or will collect in another DoE funded project. LAMMPS is based on the fundamental Newton mechanics to predict the behaviors of each atom in a system containing up to millions of atoms. The positions and velocities of all the atoms along with their interactions are captured by the code. A typical system contains one million atoms and will be simulated up to 10 ns with a t ime step of 1 fs. MPI was used to enhance the parallel efficiency for LAMMPS code. The same code has been run on both LCRC clusters and the Taub cluster in University of Illinois, for similar objectives in other classes of materials. For the calculation, a typical run will need around 4 to 8 nodes for approximately 24 hours. This project will only involve one user. Industry partnership: Project URL: Requested allocation: 1000000 Q1: 250000 Q2: 250000 Q3: 250000 Q4: 250000 Justification: The code used in this project, LAMMPS, is a well-developed and well-maintained MPI-based parallel code. The code is actively updated and supported by Sandia National Lab. The code has been widely used by the molecular simulation community. The efficiency has been widely tested and accepted. Details can be found in the following link: http://lammps.sandia.gov/bench.html. Storage requirements: 1TB 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 Li-S_Trans
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: Ying Li Project Name: Li-S_Trans Division: LCF Project title: Ion Transport in Lithium-Sulfur Solid Associated funding: DOE-ASCR Other Systems: Mira-BG/Q Science: Over the last few years, the novel Li-S battery has attracted a lot of attention due to its promising potential (e.g. high capacity, low cost, good cycleability, etc.) in beyond lithium ion battery development. In contrast to Li-insertion or Li-intercalated cathode materials, the thermodynamically huge energy is released when sulfur is undergoing a series of compositional, structural and morphological changes during discharge/charge cycling, when interacted with incoming or out-flowing of lithium ions on the cathode. To date, the details of ion transport and dynamics involved in the LixS solid or LixS films that formed at the Li-S battery cathode remains elusive. As a result, a detailed understanding of the ions dynamics and transport properties of Li-S solid are necessary to account for future commercialization of this new technology. While atomistic modeling based on electronic structures methods can help to explore the basic chemistry and electronic properties of LixS solid and its interfaces at the cathode, the methods have been limited to system size that cannot account for realistic dimensionality and morphologies of these LixS solid that present on the cathode. To complement to standard electronic structure studies of these LixS solids, one has to utilize the strength of classical Molecular Dynamics to look into the ion transport and dynamic properties of LixS solids with various morphologies. Project description: In this renewal proposal, we shall only focus on two fundamental problems, i.e. how the local structures and electronic properties of LixSy affect the following properties: (i) Li ions transport properties of LixS film with varied lithium concentration, x up to Li2S for a range of film thickness up to 50 nm (ii) effects of morphologies of Li ions transport (e.g. spherical particles vs. film configuration) with a range of lithium concentration, x up to Li2S. Based on our previous efforts in FY2016, we have employed Li-S force field developed by Islan, and van Duin et. al. Phys. Chem. Chem. Phys. 2015, 17, 3383 based on the LAMMPS software that available at LCRC to perform MD simulation on LixS with various morphologies. According to the most updated pre-compiled version of lammps-7Dec2015, we have benchmarked up to 8,000,000 atoms LiS crystal system with 50 x 50 x 50 nm3 with room temperature (300 K) under NVT ensemble. The time to solution for this system can be reached the minimum of 3.459174 seconds/step with 512 processors using 1 OpenMP thread per MPI task on Fusion. The strong scaling shows good scalability of LAMMPS with the current configuration. And recently, we have improved the ReaxFF force terms in the terms of OpenMP, with 4 OpenMP thread per MPI task on Blues, we have gotten 50% more efficiency of the code. In order to fulfill the goals of our focus study, we will (i) construct LixS film with x = 0.2, 0.6, 1.0, 1.4, 1.8 and 2.0 with film thickness d = 1, 2, 4 and 8 nm, respectively. In total, that’s 24 LixS systems cover the representive LixS solid film (ii) construct spherical LixS particles with x = 0.2, 0.6, 1.0, 1.4, 1.8 and 2.0 with radius r = 0.5, 1.0, 2 and 4 nm, respectively. In total, that’s 24 LixS systems cover the representive LixS particles. All of the configurations we constructed are expected to run within nanoseconds regime to reach thermal stability in simulation. In summary, we will use 200,000 CPU hours to achieve based on these plans. In the second half of FY2017, we will continue our project to study the local structures of the non-stoichiometric LixS systems by investigating the electrostatic charge distribution and electronic properties using Density Functional Theory (DFT) from the thermal equilibrated structures we obtained from the MD simulation during FY2016. The DFT calculation will presumably done using VASP, Quantum Espresso code for several bulk solid structures and bulk interfaces (i.e. ~ 300 – 500 atoms in simulation cell) with different stoichiometries of LixS within Gamma point in K-point grid. To study the molecular fragments that represents the various stoichiometries LixSy species, we will utilize Gaussian 09 code to investigate the underlying thermochemistry, vibration properties and possibly chemical reaction pathways. We anticipate that the request allocation for this renewal proposal would need 400,000 CPU hours to complete the study. Subsequently, these theoretical prediction and findings will be shared and validated by PI’s experimental colleagues at ANL, MIT, UIUC, Pacific-Northwest National Lab and Sandia National Lab within the DOE BES-JCESR consortium through the collaboration. In summary, we will need 200,000 CPU hours to complete our study in the coming FY2017 Industry partnership: N/A Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Cat_Biomass
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: Rajeev Surendran Assary Project Name: Cat_Biomass Division: MSD Project title: Computational Studies of Biomass Catalysis Associated funding: EERE Other Systems: CNM Argonne, Blue Gene/P Argonne, NERSC Science: This computational project will be performed to gain fundamental understanding of the chemistry of biomass reactions and help to design catalysts that improve the efficiency of biomass conversion to transportation fuels or industrial chemicals. The project is an integral part of the computational modeling as part of the Computational Biomass Pyrolysis consortium funded by Energy Efficiency and Renewable Energy (EERE). Efficient chemical transformation of biomass is essential to produce sustainable energy and industrial chemicals. Conversion of biomass to useful chemicals include sequence of chemical transformation including, C-O bond cleavage and C-C bond formation. Project description: At present, the project is an integral part of the computational modeling as part of the Computational Biomass Pyrolysis consortium funded by Energy Efficiency and Renewable Energy (EERE). Main challenges facing the biomass conversion reactions are a plethora of undesired reactions and lack of efficient catalysts for various chemical reactions associated with biomass conversion process. Various reactions include dehydration, rehydration, isomerization, aldol/retro aldol reaction, ring opening/closing, carbon-carbon coupling, hydrogenation, and hydrodeoxygenation reactions. A detailed understanding of the chemistry of both desired and undesired reactions, together with the understanding of catalysis is essential for catalyst design for efficient biomass conversion. Our principle objective is identify guidelines to search for efficient C-O bond cleaving and C-C bond forming catalysts from first principles to assist experimentalists to discover efficient c atalysts. This project involves mainly application of existing computational modeling techniques to explore the chemistry and discovery of catalysts. The methods employed are state of the art and accurate to make in situ prediction possible. The computational chemistry approach is based on the accurate principles such as density functional theory and ab initio methods. Software packages such as Gaussian 09, Quantum Espresso, and CPMD were the main tools employed for this information. Following specific problems will be addressed using first principle-based simulations. 1. Catalytic Deactivation of HZSM5 zeolite: Activity: Develop a model for this process (molecular to mesoscale scale) to predict catalyst deactivation for selected model compounds. (b) Quantitative structure activity Relationships of bio-oil surrogates with HZSM5: dev Adsorption and Kinetics of aromatics and low molecular weight carbohydrates. (c) Develop models that enables to predict the adsorption and kinetics of bio-oil surrogates using QSAR type approach Verify this experimentally(d) Mechanistic understanding of acid catalyzed Levoglucosenone to Hydroxy Methyl Furfural; (LGO-HMF) conversion Industry partnership: Industry Partnership: Project URL: http://cpcbiomass.org/ Project URL: http://cpcbiomass.org/ Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: Efficiency: Gaussian 09/VASP software is scalable up to 64 processes. Here main bottle neck is large number of calculations and long execution times than the parelliization. CPMD and CP2K are high performance software packages, scalable to 64 nodes. Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for QM_Storage
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: Rajeev Surendran Assary Project Name: QM_Storage Division: MSD Project title: Organic Materials for Energy Storage Associated funding: BES: JCESR Other Systems: CNM Science: Understanding, controlling, and eventually manipulating functional groups on promising organic molecules can be used to obtain the wide electrochemical window needed for the next generation of non-aqueous redox flow battery electrolytes. Combined electrochemical measurements in combination with accurate quantum calculations to probe structure-activity relationships of redox active molecular (RAM) species and to study their interactions with the surrounding electrolyte with an overall goal of developing key descriptors for predicting performance and stability of various organic compounds is central to this project. Predictive quantum chemical simulations based on density functional theory is utilized to compliment electrochemical experiments to investigate the redox properties of redox active organic molecules. The project is an integral part of the Materials Discovery associated with the Non-aqueous redox flow thrust of Joint Center of Electrical Energy Storage (JCE SR) at the Argonne National Laboratory. Project description: Electronic-structure based calculations have been extensively used to investigate the electronic structure of redox couples, while their application for explaining the electrochemical processes in redox flow batteries has been largely unexplored. Using the density functional theory framework, we will address a priori understanding of important electrochemical studies such as the following: 1) 1 Computational studies will be performed in parallel with the JCESR efforts to synthesis stable redox flow molecules. In silico studies are viable alternative to the time consuming experiments for understanding stability of redox active (catholyte and anolyte) molecules. The chemical stability of new generation catholyte candidates (synthesized from ANL) will be computed by understanding the thermodynamics and kinetics of likely reactions of cation radicals. The likely reactions include: deprotonation, de-alkylation, hydrolysis, and oligomerization. Simulations will involve static accurate molecules (ions) in solvent continuum models to ab initio dynamic simulations using many explicit solvent molecules to understand the proximity and reactivity of the system. 2. In addition to molecular level redox flow system, and increase in experimental efforts in JCESR are towards the redox active oligomeric systems where there is no need for the expensive membranes. In this task, computations will be performed to investigate (a) conformations, (b) redox potential, (c) and structure deviations upon charge transfer. Detailed computations will be performed to investigate degradation mechanisms for selected systems to investigate likely side reactions and cycle life of these materials. Computations include cluster based QM calculations and Ab Initio Molecular Dynamics Simulations. Industry partnership: None: Project URL: http://www.jcesr.org/research/redox-flow/ Current FY Hours Used: undetermined amount New FY Requested allocation: 600000 Q1: 150000 Q2: 150000 Q3: 150000 Q4: 150000 Justification: Quantum chemical calculations will be performed using Gaussian 09 and CPMD softwares, both of them are available in LCRC computer clusters. Storage requirements: Thank You, The LCRC Accounts System

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