September 2010 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Yearly Allocation Request from compnano
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Peter Zapol Project Name: compnano Division: CHM/MSD/CNM Project title: Computational Nanoscience Associated funding: BES-DOE Other Systems: CNM 'Carbon' Science: Electronic structure calculations of chemical reactivity of nanomaterials is a complex problem involving large scale computations. It is important in catalysis, nanocrystalline materials, bio-inorganic interfaces, energy transfer and conversion, etc. Typically, explicit treatment of hundreds to thousands of atoms is required for accurate results on reaction energetics, structures of transition states and reaction mechanisms. Project description: Computational studies aimed at materials by design will be performed using molecular orbital theory, density functional and molecular dynamics methods as implemented in Gaussian09, VASP, and NWChem computer codes. We have successfully performed NWChem, G09 and VASP calculations on Fusion last year. G09 scales well up to 16 processors. VASP shows good scalability from 16 to 256 PEs as well as NWChem which is highly suitable for massively parallel computations. We will also investigate how other codes scale on Fusion and benchmark performance. We will continue our studies of chemical reactivity on the surfaces and interfaces of nanomaterials in FY11. In particular, we will perform DFT calculations coupled to thermodynatic treatments to investigate properties of nanoparticles as a function of their size and shape for metals and metal oxides. We have performed work on computational screening of oxide-based materials for light to energy conversion that resulted in useful predictions for surface modification. We plan to extend these studies to doping with light elements for oxide band gap engineering and transition metals for modifications of catalytic properties. We will extend these studies to different size and shape of oxide particles. In addition, we will work on carbon nanomaterials using them both as support for heterophase nanostructures with novel chemical properties to investigate their potential for electrochemical applications in energy conversion and storage. A typical Gaussian calculation will take for 4 to 16 nodes anywhere from 1-2 hours to several days. VASP and NWChem calculations may involve 16 to 256 nodes and up to several days depending upon the size of the problem. This project will involve 5-7 members of the Molecular Materials Group. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Justification: The allocation is used by several postdoctoral and staff scientists to perform calculations on DOE-funded projects. From previous year's experience, we have used efficiently a large allocation, about a third of time for Gaussian and NWChem, and the rest for VASP calculations. Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from compnano
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Peter Zapol Project Name: compnano Division: CHM/MSD/CNM Project title: Computational Nanoscience Associated funding: BES-DOE Other Systems: CNM 'Carbon' Science: Electronic structure calculations of chemical reactivity of nanomaterials is a complex problem involving large scale computations. It is important in catalysis, nanocrystalline materials, bio-inorganic interfaces, energy transfer and conversion, etc. Typically, explicit treatment of hundreds to thousands of atoms is required for accurate results on reaction energetics, structures of transition states and reaction mechanisms. Project description: Computational studies aimed at materials by design will be performed using molecular orbital theory, density functional and molecular dynamics methods as implemented in Gaussian09, VASP, and NWChem computer codes. We have successfully performed NWChem, G09 and VASP calculations on Fusion last year. G09 scales well up to 16 processors. VASP shows good scalability from 16 to 256 PEs as well as NWChem which is highly suitable for massively parallel computations. We will also investigate how other codes scale on Fusion and benchmark performance. We will continue our studies of chemical reactivity on the surfaces and interfaces of nanomaterials in FY11. In particular, we will perform DFT calculations coupled to thermodynatic treatments to investigate properties of nanoparticles as a function of their size and shape for metals and metal oxides. We have performed work on computational screening of oxide-based materials for light to energy conversion that resulted in useful predictions for surface modification. We plan to extend these studies to doping with light elements for oxide band gap engineering and transition metals for modifications of catalytic properties. We will extend these studies to different size and shape of oxide particles. In addition, we will work on carbon nanomaterials using them both as support for heterophase nanostructures with novel chemical properties to investigate their potential for electrochemical applications in energy conversion and storage. A typical Gaussian calculation will take for 4 to 16 nodes anywhere from 1-2 hours to several days. VASP and NWChem calculations may involve 16 to 256 nodes and up to several days depending upon the size of the problem. This project will involve 5-7 members of the Molecular Materials Group. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Justification: The allocation is used by several postdoctoral and staff scientists to perform calculations on DOE-funded projects. From previous year's experience, we have used efficiently a large allocation, about a third of time for Gaussian and NWChem, and the rest for VASP calculations. Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from TIES
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: hakim iddir Project Name: TIES Division: MSD, CNM Project title: Tailored Interfaces for Energy Storage (TIES) Associated funding: EFRC, EERE Other Systems: EMSL-PNNL, CNM-ANL Science: Lithium-ion batteries have become widely used in various portable electronic devices and are also considered as the most promising power source for plug-in hybrid electric vehicles[1]. However, their use has not yet reached its apogee, primarily owing to their stability and safety problems [2, 3]. One of the possible ways to improve upon the stability and safety performance of Lithium-ion batteries without negatively affecting the physical properties of the electrolyte is through addition of additives in small quantities that will enhance the desired properties of the electrolyte, such as solid-electrolyte interface (SEI) formation, cell voltage, and stability. Li2CO3 is one the components of the film that forms on the surface of the anode (SEI). It was shown to play a protective role for the anode, by limiting the diffusion of large molecules that trigger the exfoliation process, and hence the anode degradation. However, beyond a certain thickness this film reduces the mobility and the diffusion of Li-ion across. To improve the stability and overall performance of Lithium-ion batteries, a detailed study of the SEI formation, structure and properties is necessary. This work will be closely coupled with extensive experimental efforts conducted by two groups from the Chemical Sciences and Engineering (CSE) division. This project is being done as part of the ANL EFRC on energy storage and an EERE funded program. 1. Sun, Y.-K., et al., High-energy cathode material for long-life and safe lithium batteries. Nat Mater, 2009. 8(4): p. 320-324. 2. Chen, Z., J. Liu, and K. Amine, Impact of tripropyl borate on life and impedance of lithium-ion cells. Electrochimica Acta, 2008. 53(8): p. 3267-3270. 3. MacNeil, D.D. and J.R. Dahn, The Reactions of Li[sub 0.5]CoO[sub 2] with Nonaqueous Solvents at Elevated Temperatures. Journal of the Electrochemical Society, 2002. 149(7): p. A912-A919. Project description: We propose to investigate the above mentioned properties (SEI formation, structure, Li transport, and reactions at the interface) on model systems using density functional theory (DFT) as implemented in the Vienna Ab Initio Simulation Package (VASP) currently available on FUSION. We have successfully investigated the growth of Li2CO3 films on the edge sites of graphite, as well as the diffusion of Li in Li2CO3 bulk material. We have started to investigate the growth of Li2CO3 films on the basal planes (clean and defective), and the interaction of solvent molecules (EC) with both edge and basal planes of graphite. During this next period we would like to continue the study of Li2CO3 growth on basal planes as well as the interaction of these films with solvent molecules. The growth of Li2CO3 on edge sites of LiC6 will also be investigated, to get insight on the effect of intercalation on SEI growth and stability. We will also investigate the difference i n structures and transport properties between the films grown on the surfaces of graphite and the structures that could result from deposition of already preformed materials in solution. This study will require the investigation of L2CO3/basal plane interfaces. Vibrational studies will be used to compare with experimental efforts using X-ray spectroscopy techniques being conducted here at Argonne. Similar studies will be performed on Al2O3/graphite interfaces. In this case, separate MD studies will provide us with the starting structures of the interfaces that will be further optimized using VASP. The calculations performed on FUSION during the first part of this project, required (TIES + extension; 750000+77000) 827000 hours. A total amount of 800000 hours would be necessary to complete the proposed work. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Justification: The study of Li2CO3 growth will require the investigation of about 40 different configurations [(Li2CO3)x, x=1,2,3,4]. For each value of x about 50000 hours would be needed, hence 200000 hours would be necessary to complete this part of the project. Calculations on one specific Li2CO3/graphite interface structure having 406 atoms (largest system that will be investigated using VASP), will require 80000 core hours. The structure optimization for other similar interfaces with different configurations, stoichiometry and relaxation constraints, including Li2CO3 interaction with LiC6 edge sites, would require 350000 hours. Frequency calculations of several adsorbents on graphite (basal planes) support will require at least another 100000 hours, and the NEB calculations will require at least 150000 to study the diffusion of Li+ in Al2O3. A total of 800000 core hours would be needed to perform these calculations. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: Metastable_Materials
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

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: Weronika Walkosz Applicant's institution: ANL Applicant's division: MSD Project Name: Metastable_Materials Project title: First-principles studies of growth mechanisms for metastable materials Associated funding: ANL Strategic LDRD, DOE Other Systems: Carbon, PNL-Chinook Science: The main objective of the project is to develop first-principles models describing the growth of Group-III nitrides in order to establish a firm basis for far-from-equilibrium nitride synthesis in a wide range of compositions. In particular, the growth of InxGa1-xN alloys will be extensively studied in this work because of their widespread applications in solid-state lighting, optoelectronics, and photovoltaics. Although metal organic chemical vapor deposition (MOCVD) is the most efficient and clean deposition process for production of nitride solid-state devices, the growth process for InxGa1-xN via this technique has been observed to display a complex behavior characterized by self-sustaining spatiotemporal chemical oscillations between nanocrystalline islands of InN and elemental In droplets. While these results suggest that the nitrogen activity produced by surface-catalyzed ammonia (NH3) decomposition may be responsible for the observed unusual behavior, an atomistic model of the gas phase and surface chemistries, and catalytic reactions that govern such behavior needs to be developed. We propose calculations aimed at development of a kinetic model, which will help optimize synthesis conditions to grow InxGa1-xN materials of much higher quality for solid-state lighting. The parameters of the model describing oscillatory behavior of InN islands/In droplets during the growth will be determined from the results. Identification of rate-limiting reaction steps will lead to optimization of synthesis conditions and precursors based on this model. The results of the modeling will be validated by comparison to the experimental data obtained in ANL. This model is expected to be applicable to describe kinetically controlled processes in synthesis of other materials. Project description: We will perform first-principles calculations for the adsorption and diffusion of NH3 on GaN, InN, and In surfaces through reaction intermediates such as NH2, NH, N, and H. The simulations will be performed with Vienna Ab-initio Simulation Package (VASP), using plane wave basis sets and PAW potentials. We will first model surfaces of GaN, InN, and In metal in the presence of NH3 to determine the most stable surface sites/configurations for the absorbed NH3 and its decomposed species. Next, diffusion and dissociation pathways of NH3 on various surfaces will be studied by calculating energy barriers using the Nudged Elastic Band Method. The scale of the proposed calculations exceeds small computer cluster capacity. Therefore, we are requesting the LCRC resources to perform a computational study of NH3 on GaN, InN, and In metal. The speed and reliability of the Fusion cluster will allow us to finish the work in a timely manner. The calculations of a dsorption and decomposition of NH3 on different surfaces will take approximately 48 hours each when ran on 64 processors. At least 50 different structures will be calculated. The calculations of the reaction energy barriers (NEB), on the other hand, will require about 96 hours each when ran on 80 processors as determined by on our previous experience with these types of calculations on semiconductors. At least 42 reaction barriers need to be calculated to validate a diffusion model. Therefore, a total allocation of ~ 475,000 processor hours will be needed to perform the proposed calculations. Project URL: Requested allocation: 475,000 Justification: The requester has used 7669 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: xenon
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

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: Zeke Insepov Applicant's institution: ANL Applicant's division: MCS Project Name: xenon Project title: Ab-initio simulation of bubbles in dense media Associated funding: RERTR Other Systems: Blue Gene Science: Summary of the project: Fission gases form small bubbles in nuclear fuels that leads to lattice swelling and cracking. Our simulation will be useful for understanding this phenomenon. In collaboration with the colleagues from Russian Academy of Sciences, Dr. Zeke Insepov of Argonne National Laboratory are working on developing a new interatomic potential for the following metal fuels: Mo-Xe, Mo-U. The aim of the project is to provide molecular dynamics of the evolution of radiation-induced defects with the interatomic potentials verified by ab initio calculations and available experimental data on the properties of the defects (the latter are very limited). The major idea of the project is to take into account the data on per-atom forces and energies (from ab initio calculations) of the configurations with basic types of radiation defects in order to describe correctly the potential surface for their diffusion. Moreover, the force-matching method involved gives a possibility to consider the forces on atoms in different neighboring, including configurations in thermal motion at various densities. Project description: The following calculations will be performed for interatomic potentials Mo-Mo, Mo-Xe, U-U in the form of embedded atom method: 1. Choosing of ‘configuration set’ – the structures to be taken into account during fitting of the potential, calculations of energies and forces on atoms in this configurations from DFT by VASP. 2. Creating of the potential with the use of the ‘configuration set’ by means of force-matching software PotFit. 3. Verification of the potential obtained by comparison with the DFT data: formation energies of vacancies, self-interstitial atoms (SIA) and their clusters, energies of the basic structures of SIAs, their hierarchy. Numerous MD and DFT calculations, basically static, will be performed on this step. 4. Verification of the potential with the experimental data on diffusion of defects (diffusivities, threshold temperatures to induce long-range migration) and production of defects in radiation cascades (structure of the defects and sizes). One more possibility is the threshold energies of the primary knocked atom required to initiate the displacement cascade as a function of the direction angle of the primary atom. All this calculations are dynamic, molecular dynamics package LAMMPS will be used. 5.Improvement of the ‘configuration set’ to reduce the discrepancies revealed in 3 and 4. computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 6 We expect a total of 6 project members (two including a student from University of Illinois, and five staff members from Russian Academy of Sciences. Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Project URL: Requested allocation: 3000000 Justification: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. The size of the simulation box should vary from ~ 10^2 (PotFit) to 10^3 (VASP) or 10^7 (LAMMPS) depending on the size of defect cluster, to ensure there are no interactions with the periodic images via an associated stress fields. All the software involved demonstrates good parallel performance and scalability for the tasks described above. So the typical number of CPUs varies from tens to hundreds (VASP, PotFit) or thousands (LAMMPS). The requester has used 0 hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A change in allocation has been requested: Requester: insepov (Zeke Insepov) Project: Bubble-2011 Title: Ab-initio simulation of bubbles in dense media Description: The following calculations will be performed for interatomic potentials Mo-Mo, Mo-Xe, U-U in the form of embedded atom method: 1. Choosing of ‘configuration set’ – the structures to be taken into account during fitting of the potential, calculations of energies and forces on atoms in this configurations from DFT by VASP. 2. Creating of the potential with the use of the ‘configuration set’ by means of force-matching software PotFit. 3. Verification of the potential obtained by comparison with the DFT data: formation energies of vacancies, self-interstitial atoms (SIA) and their clusters, energies of the basic structures of SIAs, their hierarchy. Numerous MD and DFT calculations, basically static, will be performed on this step. 4. Verification of the potential with the experimental data on diffusion of defects (diffusivities, threshold temperatures to induce long-range migration) and production of defects in radiation cascades (structure of the defects and sizes). One more possibility is the threshold energies of the primary knocked atom required to initiate the displacement cascade as a function of the direction angle of the primary atom. All this calculations are dynamic, molecular dynamics package LAMMPS will be used. 5.Improvement of the ‘configuration set’ to reduce the discrepancies revealed in 3 and 4. computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 6 We expect a total of 6 project members (two including a student from University of Illinois, and five staff members from Russian Academy of Sciences. Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Current: undetermined amount Justification: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. The size of the simulation box should vary from ~ 10^2 (PotFit) to 10^3 (VASP) or 10^7 (LAMMPS) depending on the size of defect cluster, to ensure there are no interactions with the periodic images via an associated stress fields. All the software involved demonstrates good parallel performance and scalability for the tasks described above. So the typical number of CPUs varies from tens to hundreds (VASP, PotFit) or thousands (LAMMPS). Requested: 3000000 A specific reason has been given: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: Bubble-2011
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

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: Zeke Insepov Applicant's institution: ANL Applicant's division: MCS Project Name: Bubble-2011 Project title: Ab-initio simulation of bubbles in dense media Associated funding: RERTR Other Systems: Blue Gene Science: Summary of the project: Fission gases form small bubbles in nuclear fuels that leads to lattice swelling and cracking. Our simulation will be useful for understanding this phenomenon. In collaboration with the colleagues from Russian Academy of Sciences, Dr. Zeke Insepov of Argonne National Laboratory are working on developing a new interatomic potential for the following metal fuels: Mo-Xe, Mo-U. Project description: computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 6 We expect a total of 6 project members (two including a student from University of Illinois, and five staff members from Russian Academy of Sciences. Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Project URL: Requested allocation: 2940000 Justification: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. The requester has used 0 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 from RAST
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Robert Olson Project Name: RAST Division: MCS Project title: Rapid Genome Annotation Technology Associated funding: NIH - National Institute of Allergy and Infectious Diseases Other Systems: MCS - bioinformatics group infrastructure Science: The objectives of this project are twofold. We will demonstrate that the genome annotation technology created for a small custom-configured compute cluster can be scaled up to run efficiently on a modern large cluster like the LCRC. We will also use the computational resources of the LCRC to compute phylogenetic trees and alignments corresponding to the protein families in the FIGfams library utilized by the genome annotation server. Project description: The RAST server is a genome annotation server developed by the bioinformatics group in MCS that was funded by the NIH Bioinformatics Resource Centers program. Throughout the history of the RAST server, we have made use only of the computational cluster that was funded by NIH for the purpose of hosting RAST. The configuration of this cluster was extensively hand-tuned for the purposes of running RAST. We believe the technology has reached a state of maturity such that we can develop the tools to enable the core computation to execute on a general-purpose scientific cluster like the LCRC. The real test of the success of this work will be to process real genomic data at scale. To this end we will work toward the integration of the RAST server (which provides facilities for the upload of new genomic data, the monitoring of the progress of the pipeline, and tools for online browsing and analysis of the completed annotation as well as downloads of the completed annotation in one of several export formats) with the LCRC as a computational backend. Initially this integration will be manually supervised, but we plan to investigate the technology for a more automated integration. Advances in the RAST technology have decreased the overall computational load on a per-genome basis, but the number of genomes submitted to RAST continues to rise. In 2010 we were successful at porting the core RAST computations to Fusion, but at the same time we brought the more highly optimized computation online on the core RAST server, highly reducing the requirement for the computational offload. In 2011, however, we envision the return for the need for this offload. We plan to further automate the integration of RAST and Fusion, as well as to leverage the Magellan cluster to engineer a family of computational offload facilities for RAST. The RAST project has also made effective use of the Fusion resource for other computations related to the curation of the protein families that underpin the RAST system. We perform detailed all-to-all analyses of the genomes within families of organisms (for instance, all sequenced genomes in the Brucella family of pathogenic bacteria) to determine the precise relationship between the genes in these organisms. Fusion is an excellent platform for such analyses, and we plan to continue such analyses on the other pathogen groups. Project URL: http://rast.nmpdr.org/ Current FY Hours Used: undetermined amount New FY Requested allocation: 50000 Justification: Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A change in allocation has been requested: Requester: insepov (Zeke Insepov) Project: Bubble Title: Ab-initio simulation of bubbles in dense media Description: computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 5 We expect a total of 5 project members (two including a student from Purdue University, and three staff from the University of Palermo). Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Current: undetermined amount Justification: Since the number of users will be at least five, we request a large allocation. Requested: 2940000 A specific reason has been given: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 17 Sep '10

17 Sep '10

Hello, A change in allocation has been requested: Requester: insepov (Zeke Insepov) Project: Bubble Title: Ab-initio simulation of bubbles in dense media Description: computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 5 We expect a total of 5 project members (two including a student from Purdue University, and three staff from the University of Palermo). Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Current: undetermined amount Justification: Since the number of users will be at least five, we request a large allocation. Requested: 2940000 A specific reason has been given: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

1 0