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

[LCRC Accounts] Yearly Allocation Request from WRF-NRCM
by accounts＠lcrc.anl.gov 14 Sep '10

14 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Ramesh Balakrishnan Project Name: WRF-NRCM Division: LCF Project title: WRF-Nested Regional Climate Model Simulation of a Hurricane Associated funding: internal Other Systems: Blue Gene/P Science: Climate Modeling Project description: At this time we are not requesting a renewal of our allocation. Project URL: http://www.vets.ucar.edu/vg/WRF-NRCM/index.html Current FY Hours Used: undetermined amount New FY Requested allocation: 1 Justification: At this time we are not requesting a renewal of our allocation. Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from dynamics
by accounts＠lcrc.anl.gov 14 Sep '10

14 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Dmitry Karpeyev Project Name: dynamics Division: MCS Project title: Dynamics of biophysical systems. Associated funding: DOE Other Systems: MCS workstations Science: Materials' Science, polymer physics, electrophysiology, molecular biology Project description: This project focuses on a range of computational studies of electrolyte and electrolyte-protein solutions. We investigate the fundamental behavior of *confined* electrolytes outside of equilibrium, which is of paramount importance to the understanding of the functioning of many biological and physical systems. The primary mode of investigation is Monte-Carlo (equilibrium) and molecular dynamics (out-of-equilibrium) all-atom simulations of protein-electrolyte mixtures (in the primitive or restricted primitive model of the electrolyte). The system representative of our investigation is a membrane channel protein operating under a concentration and voltage gradient. The primary function of channel proteins is to pass ionic current in and out of the cell *selectively* (i.e., favoring some types of ions over others). This selectivity mechanism is crucial to the functioning of the cell and the overall organism, but it is still relatively poorly understood. In particular, since a channel can be sensitive to trace amounts of the selected ion, the permeation and selectivity mechanisms are subtly related to the atomic structure of the protein. At the same time, since the ionic current is largely independent of the thermal fluctuations of the protein (in the open configuration), the channel function is rather robust. Thus, there is a need to isolate the relevant features of the channel geometry and, most importantly, permanent charge distribution, that are responsible for this sensitive yet robust selective beha vior. This problem is one of the most important open biological questions, but the results have implications far beyond the physiological setting and include, for example, the design of artificial channels that can be used in fast DNA recognition, bioremediation of toxic waste, to name but a few. Due to the non-equilibrium nature of the system, Monte-Carlo (MC) simulations (whose importance cannot be overemphasized) must be supplemented by lengthy molecular dynamics (MD) studies. These MD simulations must be as long as possible to approach physiological timescales (~msec), which justifies the use of high-performance resources, such as Fusion. At the same time, we require a fairly quick turnaround time for the processing of the simulation data, in order to adjust the simulation setup, if necessary. This explains a fairly limited resource request. We anticipate that once we gain more experience with the new types of simulations (MC and MD), more extensive allocations may be requested. Project URL: http://www-unix.mcs.anl.gov/~karpeev Current FY Hours Used: undetermined amount New FY Requested allocation: 475000 Justification: Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Project Request: dft_biomass
by accounts＠lcrc.anl.gov 14 Sep '10

14 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: Bin Liu Applicant's institution: ANL Applicant's division: CNM Project Name: dft_biomass Project title: DFT studies of catalytic biomass conversion Associated funding: IACT (EFRC) Other Systems: Carbon cluster (Center for Nanoscale Materials) Science: Molecular modeling and simulations have shown that they are able to provide valuable information on real scientific and engineering issues. Recent computational efforts have been devoted to exploring the detailed heterogeneous catalytic chemistry of biomass-derived molecules on transition metal catalysts. By using density functional theory (DFT) calculations and focusing on the elementary steps of dehydrogenation, hydrogenation, as well as C-C and C-O hydrogenolysis on transition metal catalysts, we are aiming at obtaining a fundamental understanding of key catalytic properties, including activity and selectivity. These investigations will lay a foundation for subsequent efforts in order to design more efficient and robust catalysts in the quest for obtaining sustainable fuel sources. A second computational study to be conducted on Fusion is to apply classical molecular dynamics (MD) techniques to study the thermal stability of amorphous alumina and zirconia, which are commonly used in biomass/fuel conversion processes as either supports or as catalytic materials themselves. These materials are synthesized in the forms of nanobowls, whose thermal stability, i.e., the likelihood of nanobowl filling or diffusion, is of primary interest during design and later operations. MD simulations performed on amorphous alumina (in both hydroxylated and non-hydroxylated states) are expected to provide a direct and realistic perspective of the dynamics of nanobowls created in amorphous alumina/zirconia films. Project description: As part of the IACT (short for the Institute for Atom-efficient Chemical Transformations) supported by Energy Frontier Research Center at Argonne, the DFT calculations will be performed using the Vienna ab initio Simulation Program (VASP), which implements DFT in the periodic Bloch-type plane-wave, self-consistent Kohn-Sham framework. DFT studies conducted on Fusion cluster will focus on obtaining the thermodynamics and kinetics of the intermediate species derived from glycerol decomposition on Pt(111) and furfural hydrogenation on Pd(111) with an ultimate goal of constructing relevant free energy surfaces for their respective reaction network. In both cases, the research will involve a thorough investigation of the most stable adsorption configurations of the intermediate and searches for key transition states (using the Nudged Elastic Band algorithm) to obtain elementary reaction energy barriers. The computational demand of such investigation is su bstantial, given the relatively large unit cells (either a 2 or 3-layer p(4x4) periodic slab) required, together with the large numbers of proposed reaction intermediates of interest (on the order of hundreds by considering all the possible intermediates). However, it is possible to reduce the computational workload by using insights gained from our preliminary investigations on the stable geometrical motifs of some of these intermediates, together with approximate yet useful correlations that can be used to estimate the binding energies and reaction energy barriers to make the work tractable and practical within the time requested (see below). The classical MD simulations of amorphous alumina and zirconia on Fusion, although also being of great interest to the IACT, will require significantly less time than that requested for the DFT work; we estimate that 5-10% of the total computing time will be needed to run these classical MD simulations with DL-POLY (we have already verified the accuracy and suitability of our potentials with DL-POLY. These jobs will typically run on 4~8 Fusion nodes for large-scale production). Dr. Bin Liu of CNM will be the primary invesitgator of this project with Dr. Jeff Greeley as the co-investigator. To complete the above work, we are requesting 600,000 core hours for FY2011. This is an estimate based on our preliminary work running on Fusion in the past 3 months, during which time approximately 120,000 core hours have been used. We anticipate that our need for Fusion resources will increase somewhat in the coming FY due an even greater level of scientific activity (the project has been ramping up but is now at steady state), as well as due to an oversubscription of other compute clusters (e.g., the Carbon cluster at the CNM). Project URL: http://www.anl.gov/catalysis-science/ Requested allocation: 600000 Justification: Recent improvements in the parallelization of VASP combined with the improved hardware capabilities (e.g. the expanded memory) allow for reasonably efficient near-linear scaling for jobs running on up to 80 cores (10 nodes). Typically, a DFT job uses 4~8 nodes at a timescale of 48 hours. Furture usage will require larger number of nodes (8~10 nodes) due to a shift of our focus on transition state calculations. As the computation time for a single job of such calculation can be a week or even more. Large allocation is preferred to guarantee the completion of this investigation. In the mean time, we will efficiently use the requested allocation by carefully selecting the key reactions to produce outstanding science. We hope to continue to use Fusion cluster to satisfy our scientific interest. 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

1 0

[LCRC Accounts] Yearly Allocation Request from uncertainty-climate
by accounts＠lcrc.anl.gov 13 Sep '10

13 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Emil M Constantinescu Project Name: uncertainty-climate Division: MCS Project title: Uncertainty in weather forecasting Associated funding: Other Systems: NFS @ MCS Science: The theoretical part of the project consists in developing uncertainty models for numerical weather and climate prediction systems. Fusion is used to run several scenarios and obtain forecasts and ensemble-based uncertainty information about ambient variables by running weather/climate simulation codes. One objective is to use this information is used in energy management applications such as stochastic optimization control loops that provides optimal operational point for energy systems. A second objective is to develop robust data assimilation methods (i.e., correct model predictions with observations) in order to calibrate weather and climate forecasts for effective operation and planning of energy systems. Project description: The aim is to create very accurate uncertainty estimates of the weather and climate forecasts to be used for optimal management of energy systems such as wind- and solar-power generation, building management and power grid planning. The purpose of using Fusion is to execute several scenarios and obtain forecast and uncertainty information about ambient variables by running high resolution weather/climate simulation codes (such as WRF). This information is used in a stochastic optimization control loop that provides an optimal operational point for energy systems. For the practical part of the project, we will develop and enhance an uncertainty quantification framework (C or FORTRAN, MPI, XML, Python) to run WRF in a realistic fashion and illustrate theoretical findings and provide realistic results. We consider running several WRF instances (each on one node) at the same time. Partial results are collected on a separate node and processed before they are sent back to each specific instance. The instances will continue to run and produce new results. In terms of parallelism, this application framework is embarrassingly parallel since each instance run independently. In FY11, we need to run data assimilation experiments with high resolution and obtain more samples in order to achieve a better level of accuracy. The improved weather forecast accuracy simulations allow us to find a more robust operational point for the operation of energy systems (wind power for electricity generation and building heating and cooling). Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Justification: Note: I used the FY10 form to make updates for renewal and saved them. After that I realized that i need to use a different form... so now renewal for FY11 and FY10 are the same. Sorry about that. Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from Atmos_Chem
by accounts＠lcrc.anl.gov 13 Sep '10

13 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Beth Drewniak Project Name: Atmos_Chem Division: ER Project title: Process Scale Modeling of Atmospheric Chemistry and Transport Associated funding: DOE,BLM,NASA Other Systems: NERSC Science: The scientific aim of the proposed modeling activity is to further the understanding of the chemistry and distribution of aerosols over certain regional domains and calculate the heating rates as a result of increased aerosol loading primarily over India. This modeling effort supports the Ganges Valley Aerosol Project (GVAX) a one-year field study funded by DOE BER for the years 2011-2012. Project description: 1. What are the sources and sinks of the aerosols comprising the “Asian brown cloud,” and what effects does it have on clear-sky radiation fields, as well as on cloud micro- and macrophysical properties? What effect does the diurnal PBL cycle in the Ganges valley have on the atmospheric distribution of aerosols? Recent studies indicate that nearly 50 90% of the measured black carbon aerosols that give rise to brown clouds over the Indian Ocean are from biomass burning (residential cooking and agricultural burning), but little quantitative information is available regarding how properties of these aerosols — such as light scattering and absorption and droplet nucleating properties — evolve as a function of time near the source Ganges valley region. Very little is also known about the vertical structure of the distribution of aerosols and the fraction of the aerosols that are available for regional- and global-scale transport from the source region in the Ganges valley. The one-year long AMF deployment is uniquely positioned to make continuous, high frequency measurements through the atmospheric column of aerosol optical properties, radiative transfer and cloud properties. In addition, to bring additional focus on resolving some of the more regional and chemical composition relate d questions inherent in this objective, we propose to conduct a winter intensive field operation starting from January 15th 2012 to March 15th 2012, at a time where aerosol loading over this part of India is known to be the highest. During this intensive, the G 1 will add the additional capability of generating in situ measurements and vertical profiles within the PBL and above to generate estimates of the amounts of aerosols that are transported into the mid troposphere and to regional scales. Additional resources such as MAOS, a surface site below in the valley from the location of AMF and a number of supporting surface sites operated by ISRO/IISc will be available. A more detailed description of this intensive is provided below. 2. What effect do increasing aerosols in the Ganges Valley have on the ISM? What effect do aerosols have on shortwave radiative forcing, mid-tropospheric heating and convective activity over continental India? With the AMF, we will be in a position to make continuous, extended estimates of heating rates within cloud over continental India by measuring cloud properties, drop sizes, and LWC and making complete radiative balance measurements of clouds. The uncertainty in parameterization of deep convective activity in climate models has a profound impact on the calculated climate sensitivity to rising CO2. Deep convective activity is common during much of the summer and pre-monsoon period; the initial onset of monsoon over the southern tip of India is initiated by land-sea circulation and then enhanced and driven by deep convective activity over the northern Indian plains. Specific to this study would be an opportunity to measure the influence of aerosols on deep convection. This highly complex, little understood problem in modeling deep convection is complementary to the elevated heat pump hypothesis. Measurement of aerosols from surface supersites to identify their chemical and phys ical characteristics will provide key constraints to the estimates of radiative forcing heating rates from these aerosols in the PBL during the winter and early spring intensive as discussed above. A second intensive operating period, during the pre-monsoon, is planned for the period extending from April 15th 2011 to June 15th 2011 for the purpose of coupling the surface measurements made by the AMF with measurements of in situ cloud properties and aerosol measurements made the IISc/ISRO Beechcraft-20, as well as ongoing Indian activities (Aerosol Radiative Forcing over India; ARFI) to obtain a regional footprint. This would be the first ever such effort to synthesize the various measurements into a combined data product over this region that would be available for model validation and evaluating current cloud level aerosol heating hypotheses. We plan to use a combination of models for the project, including the CCSM4.0, GEOS-CHEM for aerosol transport and IMAGE model for aerosol cloud interactions. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 50000 Justification: Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 13 Sep '10

13 Sep '10

Hello, A change in allocation has been requested: Requester: svasquez (Silverio Vasquez) Project: ESMF Title: Earth System Modeling Framework Description: The goal of the Earth System Modeling Framework project is to build high performance, flexible software infrastructure to increase ease of use, performance portability, interoperability, and reuse in climate, numerical weather prediction, data assimilation, and other Earth science applications. The framework is intended for use by individual researchers as well as major operational and research centers. ESMF products include an API specification, a reference implementation accompanied by extensive documentation, and an exhaustive regression test suite that includes 4000+ unit tests, system tests, and examples. The ESMF software consists of a superstructure for coupling and exchanging data between models components (e.g., atmosphere, ocean) and an infrastructure consisting of 1) data structures for representing grids and fields and 2) an optimized, portable set of low-level utilities. The data constructs and low-level utilities can be used by the coupling superstructure and may also be used separately to compose scientific applications. ESMF uses a mixture of C++ and F90. Most of the low level classes are implemented in C++ and have Fortran bindings. We have worked out a detailed interoperability specification which allows F90/C to interact on multiple platforms. Communication is handled using a combination of pthreads and MPI which allows ESMF to support both pure-distributed, pure-shared, and hybrid parallel programming models. In FY11, we will continue to use the extensive compiler set on Fusion as a development platform and to run the ESMF regression test suite. Current: undetermined amount Justification: The ESMF code is regression tested 6 times weekly on the intel, g95 and gfortran compilers. Each test run uses an average of 40 core hours. This calculates to 720 hours a week. Since we expect to add more software and tests during the year, we expect this amount to increase to close to 1000 hours weekly. Therefore we are requesting 52000 hours for regression testing and an additional 8000 hours for ESMF code development and debugging. Requested: 60000 A specific reason has been given: The ESMF code is regression tested 6 times weekly on the intel, g95 and gfortran compilers. Each test run uses an average of 40 core hours. This calculates to 720 hours a week. Since we expect to add more software and tests during the year, we expect this amount to increase to close to 1000 hours weekly. Therefore we are requesting 52000 hours for regression testing and an additional 8000 hours for ESMF code development and debugging. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from ESMF
by accounts＠lcrc.anl.gov 13 Sep '10

13 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Silverio Vasquez Project Name: ESMF Division: MCS Project title: Earth System Modeling Framework Associated funding: DOD, NASA, NSF, NOAA Other Systems: external: NERSC, NCAR, ORNL, NCSA, NASA Science: The Earth System Modeling Framework (ESMF) enables the coupling of model components in high performance Earth system modeling codes. ESMF component interfaces have been implemented in most of the prominent climate and weather codes in the U.S.: CCSM, WRF, NASA GEOS-5, EMC GFS/NEMS, NRL COAMPS and the GFDL MOM4 ocean. In general, componentization with ESMF has been implemented at the level of major physical domains, where simulated interactions require inter-component data communications (e.g. atmosphere, ocean). This implementation is compatible with codes such as WRF that impose their own interoperability conventions at the level of individual physics parameterizations. The codes listed above, plus the full GFDL modeling system under FMS, can now operate within a component-based, hierarchical architecture in which large-scale components can be called as subroutines. This was not the case when ESMF began. The current level of ESMF adoption represents a major and necessary step towards enabling U.S. centers to exchange large-scale components, and is an excellent basis for further advances in code interoperability. The recent technical focus has been on continued development of ESMF grid classes and a regridding capability. These are built on a base of two flexible data representations that were constructed in previous years: an unstructured finite element mesh library and a general array class designed to support fields on logically rectangular grids. At this point ESMF can produce non-conservative interpolation weights, in parallel or serial, 2D or 3D, for grids that can be represented by triangles or quadrilaterals. Users can also read in external interpolation weights, from a package such as SCRIP, if they need an interpolation option ESMF does not provide. Project description: The goal of the Earth System Modeling Framework project is to build high performance, flexible software infrastructure to increase ease of use, performance portability, interoperability, and reuse in climate, numerical weather prediction, data assimilation, and other Earth science applications. The framework is intended for use by individual researchers as well as major operational and research centers. ESMF products include an API specification, a reference implementation accompanied by extensive documentation, and an exhaustive regression test suite that includes 4000+ unit tests, system tests, and examples. The ESMF software consists of a superstructure for coupling and exchanging data between models components (e.g., atmosphere, ocean) and an infrastructure consisting of 1) data structures for representing grids and fields and 2) an optimized, portable set of low-level utilities. The data constructs and low-level utilities can be used by the coupling superstructure and may also be used separately to compose scientific applications. ESMF uses a mixture of C++ and F90. Most of the low level classes are implemented in C++ and have Fortran bindings. We have worked out a detailed interoperability specification which allows F90/C to interact on multiple platforms. Communication is handled using a combination of pthreads and MPI which allows ESMF to support both pure-distributed, pure-shared, and hybrid parallel programming models. In FY11, we will continue to use the extensive compiler set on Fusion as a development platform and to run the ESMF regression test suite. Project URL: http://www.earthsystemmodeling.org Current FY Hours Used: undetermined amount New FY Requested allocation: 60000 Justification: The ESMF code is regression tested 6 times weekly on the intel, g95 and gfortran compilers. Each test run uses an average of 40 core hours. This calculates to 720 hours a week. Since we expect to add more software and tests during the year, we expect this amount to increase to close to 1000 hours weekly. Therefore we are requesting 52000 hours for regression testing and an additional 8000 hours for ESMF code development and debugging. Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from Climate_Emulator
by accounts＠lcrc.anl.gov 13 Sep '10

13 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Robert Jacob Project Name: Climate_Emulator Division: MCS Project title: Building a climate emulator for use in energy policy analysis Associated funding: NSF, UC-Argonne Seed Grant. Other Systems: pending application with NCAR Science: State-of-the-art general circulation models (GCMs) provide the best estimates of future climate change. While they are valuable tools for assessing impacts of climate change for a given scenario of future greenhouse gas emissions, they cannot be used in iterative economic models since a single multi-century simulation can take weeks to months to run and the iterative models require hundreds of thousands of iterations. For this reason, we aim to develop a statistical emulator that will accurately and efficiently reproduce GCM forecasts of regional climate change for an arbitrary trajectory of CO2 concentrations by using a library of pre-computed GCM output. Library based statistical emulation has not been possible to this date because there is no consistent and comprehensive library of climate model runs corresponding to a range of scenarios of future CO2 concentrations. Computing time on Fusion will enable us to build this unique resource by performing a series of s imulations using the Community Climate System Model (CCSM3). Since library-based statistical emulation is currently not possible, the most common approach to emulating regional climate uses linear pattern scaling, in which changes in regional temperature and precipitation are assumed to be linearly proportional to the change in global mean temperature (GMT). That is, regional climate is effectively assumed to depend solely on GMT, and not on the rate or duration of warming. Our preliminary analysis of CCSM3 output from the Climate Model Intercomparison Project (CMIP3) archive shows that this assumption is not valid for temperature projections over time scales of multiple centuries and breaks down for projections of precipitation even over decadal time scales. The CMIP3 archive, however, is not sufficient for full statistical emulation, since it is both restricted in number of runs and inconsistent in its treatment of regional climate forcing. The carefully designed library we propose here will be used to develop and test a number of alternative approaches for emulating climate model responses, including (i) nearest neighbor interpolation, (ii) a variant of pattern scaling that accounts for the rate of warming, and (iii) principal component analysis (PCA). The intended outcome of this research is a new climate emulator that will aid in the evaluation of energy policies for greenhouse gas mitigation. We anticipate that there will be a wide interest in a user-friendly, computationally tractable emulation tool from the policy, economics, and climate communities. The library itself will also be made public for further use by the community Project description: Building a new climate library is a prerequisite for developing and testing climate emulation techniques due to the limitations of existing climate libraries. We are applying here for computing time to build a library of CCSM3 runs with a large number of scenarios, multiple realizations of each scenario, and multi-century simulations. This would represent a substantial advance over the library of CCSM3 runs in the CMIP3 archive, which contains only three scenarios for future CO2 concentration growth, does not study CO2 growth beyond 2100, and considers different regional sulphate aerosol emissions for each scenario, complicating any understanding of regional climate patterns expected in a warming world. By addressing these limitations, the consistent and comprehensive climate library we propose here will make possible new emulation methods. CCSM's atmosphere component is the Community Atmosphere Model. CAM currently supports three different numerical cores for solving the basic equations: a spectral transform method, a Semi-Lagrangian scheme, and a finite-volume scheme. The ocean component is a finite-difference model called the Parallel Ocean Program and was developed at Los Alamos. CCSM's sea ice and land surface models are each among the most complex and complete models in existence. CCSM requires Fortran90 and C compilers and the MPI and NetCDF libraries to run. In order to make the project computationally tractable we will use the low-resolution (T31) version of CCSM3. Scenarios of future CO2 concentration will follow a tree design. We will consider three scenarios between 2010 and 2050, branch to six scenarios between 2050 and 2100, and branch again to 12 scenarios between 2100 and 2200. Finally, we will consider six scenarios between 2200 and 2500, for the study of very long-term effects. The tree design allows significant savings to be made in computing resources as multiple scenarios can use the same restart files, and allows examination of hysteresis (i.e., the importance of CO2 history) for scenarios with overlapping branches. Multiple realizations of each scenario (obtained by running the model with different initial conditions) are required to allow robust separation of true signals from internal variability in the climate system. The full library will consist of 10 realizations with historical CO2 forcing between 1870 and 2010, 10 realizations of each scenario between 2010 and 2200, and five realizations for scenarios between 2200 and 2500, when we expect long-term trends to be more pronounced. Finally, we will conduct a detailed exploration on the importance of natural variability by considering a much larger number of realizations (30) for a single 200 year scenario. This yields a total of (140*10) + (40*3*10) + (50*6*10) + (100*12*10) + (300*6*5) + (200*1*(30-10)) = 30,600 model years. We have begun assembling this library of CCSM3 runs using a now expired TeraGrid allocation and a late-FY10 LCRC allocation of 75,000 core hours. These resources have enabled the simulation of 6.500 model years to date. Therefore, we have 24,100 model years remaining. We have sufficient disk space to store the output offsite. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 900000 Justification: Our initial late-FY10 LCRC allocation of 75,000 core hours has allowed us to perform thousands of years of simulations using CCSM3 at T31. This provides us with detailed statistics on the time required to run this model configuration on Fusion. Using 8 nodes (64 processors) takes an average of 35 minutes for a simulation of one model year. Therefore, we are requesting 24,100*64*(35/60) ~= 900,000 CPU hours to complete the full suite of simulations. Several simulations can be run at the same time to scale the project out to the full machine if available. CCSM3 was the recipient of a great deal of tuning and evaluation by combined DOE and NCAR computational scientists so we do not expect further improvements in the per node performance. Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from NuclearStructure
by accounts＠lcrc.anl.gov 13 Sep '10

13 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Richard Chasman Project Name: NuclearStructure Division: PHY Project title: Optimization of many-body wavefunctions Associated funding: DOE/Office of Nuclear Physics Other Systems: desktop Science: The purpose of this work is to obtain a good description of low-lying nuclear states, going beyond a mean-field description. It becomes necessary to go beyond the mean-field approximation when the nucleus of interest is transitional in some sense, e.g. transitional between a spherical shape and a deformed shape. The need to go beyond a mean-field description is particularly important for excited states. Project description: I am developing a code to handle neutron-proton pairing together with deformation. When the code is developed, I will need time on fusion for running. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 5000 Justification: Thank You, The LCRC Accounts System

1 0

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

10 Sep '10

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: cfd_enginemodeling Division: ES Project title: Computational Fluid Dynamics Modeling of Petrodiesel and Biodiesel for Compression Ignition engine applications Associated funding: LDRD Project Other Systems: Science: This project will use an Eulerian-Lagrangian Computation Fluid Dynamics (CFD) software called CONVERGE to model various diesel engine processes like internal nozzle flow, spray behavior, combustion and emission processes. The goal is to capture the differences between diesel and biodiesel fuels from a CFD standpoint since computer based modeling is more cost effective than performing full scale laboratory experiments. Project description: 1) Finite volume schemes 2) LES and RANS turbulence models used 3) Detailed chemical kinetic models for diesel and biodiesel fuels 4) CONVERGE software is being used - 24 licenses available 5) Scales well up-to 24 processors 6) Detailed spray models used for different spray processes Project URL: http://www.transportation.anl.gov/ Current FY Hours Used: undetermined amount New FY Requested allocation: 75000 Justification: Thank You, The LCRC Accounts System

1 0