March 2012 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 14 Mar '12

14 Mar '12

Hello, A change in allocation has been requested: Requester: rbenedek (Roy Benedek) Project: LiBattModeling Title: Lithium-Ion Battery Electrode Modeling Description: 1. In previous work, we have found that the interaction of divalent dopants with LiMn2O4 surfaces is repulsive, whereas trivalent and tetravalent dopants are less repulsive, or slightly attractive. The previous calculations were limited to stoichiometric LiM2O4 slabs. We intend to investigate the effect of Li-depletion (which occurs during battery charging) on the stability of dopants and on Mn oxidation states near Li(1-x)M2O4 surfaces. 2. In previous work, the energy of a migrating lithium ion through an amorphous AlF3 coating on LiM2O4 has been mapped. We intend to perform similar calculations for other candidate protective coatings on lithium manganate spinel, such as Al2O3 and ZrO2. 3. Overlithiated layered compounds Li(1+x)M(1-x)O2, attractive for their application as high capacity lithium ion battery cathodes, have complex structures that are poorly understood theoretically. Calculations will be performed to elucidate the tendency of the materials to show either solid-solution or composite structures. Current: undetermined amount Justification: Requested: 80000 A specific reason has been given: Item 3 in the project description (Overlithiated layered compounds) has become a high priority for the Energy Storage Section of CSE, since it is related to the problem of "voltage fade" in high energy-density cathode materials. Consequently, increased effort will be made to characterize the material transformations responsible for voltage fade. Hakim Iddir (MSD) will be working with me on this, and funding has also been allocated for a postdoctoral associate. 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 12 Mar '12

12 Mar '12

Hello, A change in allocation has been requested: Requester: spieper (Steven C. Pieper) Project: qmc_for_nuclei Title: Quantum Monte Carlo Calculations of Light Nuclei Description: In FY11 we made fairly full use of our allotted Fusion time - about 160,000 cpu hours total. This is in addition to extensive use of the MCS SiCortex and ALCF Blue Gene for major parts of our research. We expect to continue using those other resources but the SiCortex time is not guaranteed. In FY12 there will be three staff members, one postdoc, and one or two external collaborators working on the project. We would like to do the following: A) Clustered wave functions for A=9-12 nuclei We have been making new variational Monte Carlo (VMC) wave functions for A=9-11 nuclei that reflect the inherent clustering in these nuclei in a fashion different from standard shell-model wave functions. These wave functions treat the natural and unnatural-parity states in these nuclei on a more equal footing and are making our first calculations of 11B and 11C possible. There are about eight states each in 10B and 10Be that need to be diagonalized and evaluated, as well as development of the A=11 nuclei, and we estimate a need for 100,000 cpu hours for this program in FY12. B) GFMC Nucleon-Nucleus Scattering We are continuing studies of nucleon-nucleus scattering for n+3H, p+3He, n+4He, and p+4He, and for parity-violating (PV) n+4He scattering using Green's function Monte Carlo (GFMC). There are important unresolved issues with the 3+1 and 4+1 scattering cases, particularly handling coupled channels (for 3+1) and absolute normalizations (for PV 4+1). Based on current experience with Fusion, we will need about 30,000 cpu hours to complete the present studies. C) Spectroscopic overlaps, asymptotic normalizations and widths We have been calculating VMC spectroscopic overlaps, for application to nucleon-knockout experiments and transfer reactions, for many years. We continue to provide new or improved overlaps to experimental groups both at Argonne and elsewhere and wish to continue using our newer cluster-type wave functions described above. In the past year we also developed new integral techniques for evaluating asymptotic normalization constants (ANCs) and single-nucleon widths of narrow particle-unstable states. This work led to three papers (one Physical Review Letter, one Physical Review C Rapid Communication, and one regular Physical Review C article) in the past year. We would like to extend this to alpha-particle ANCs and widths in the next year. For FY12 we estimate 40,000 cpu hours for this part of the project. D) Transitions in A=8-10 Nuclei We have been studying electromagnetic transitions in 10Be and 10C in collaboration with the PHY low-energy experimental group for some time. These studies show a surprising sensitivity to details of the nuclear Hamiltonian, in particular the three-body forces, which we need to explore further. We have recently begun testing the role of charge-symmetry breaking on these transitions, and also examining weak decays in this sector. Our current postdoc has been developing meson-exchange-current contributions to electromagnetic transition operators and we wish to start testing them in the A=8-10 nuclei. For this work we expect to use 40,000 cpu hours in FY12. E) Neutron drops We also continue to use Auxiliary Field Diffusion Monte Carlo (AFDMC) and GFMC to compute properties of large systems of neutrons. These are both neutron drops and neutron matter done in periodic boundary conditions. We have two tasks: 1) to provide guidance to the development of energy density functional theories as part of the UNEDF SciDAC, and 2) to test the effect of three-body forces, fitted to light nuclei, in neutron matter. A Physical Review Letter on this subject was published this year. We estimate 30,000 cpu hours for this work in FY12. This all adds up to 240,000 hours. Current: undetermined amount Justification: The Quantum Monte Carlo methods work very efficiently on parallel processors. We use MPI and see speed-up efficiencies better than 95% for up to 250 cpus on Fusion, with sustained speeds of 1.8 GFLOPS/cpu. Using ADLB and OpenMP on BG/P we have run efficiently on 130,000 processors. Requested: 123456 A specific reason has been given: this is a test 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 10 Mar '12

10 Mar '12

Hello, A change in allocation has been requested: Requester: roux (Benoit Roux) Project: kcsa Title: Computational study of ion selectivity in the KcsA channel Description: Understanding quantitatively the microscopic factors controlling ion selectivity remains a great challenge. In simple terms, the concept of selectivity means that the "correct" ion, is able to binding more favorably than an "incorrect" ion. At a physical level, it is to be anticipated that energetics and solvation play a key role in this process, although different aspects of energetics may be highlighted by the various experimental methods used to probe the system. Barium (Ba2+) is a divalent ion that is known to block the normal conduction of K+ ion. Altering the concentration of K+ on one side of the channel release the block by pushing the Ba2+ to the other side. Pushing the Ba2+ can also be done by Na+, but it is more difficult because the channel prefer (is selective) to K+. This technique has been used experimentally to probe the selectivity of the channel for K+ over Na+. But this process is not fully understood at the microscopic level, which undermines a robust interpretation of the experimental results. Our goal is to compute the mechanism of barium blockade in the KcsA channel. The most informative strategy to address issues of ion selectivity is to compute the multi-ion PMF corresponding to the microscopic process in question (Berneche and Roux, Nature 2001). We carry those type of calculations using umbrella sampling MD simulations. Recently, we have been able to do this with the extremely scalable strategy based on hamiltonian replica-exchange MD using CHARMM/REPD. Tasks to do: We will compute the multi-ion PM for a channel blocked by one Ba2+ in the presence of K+. We will also compute the multi-ion PM for a channel blocked by one Ba2+ in the presence of Na+. The comparison between the two PMFs will reveal the microscopic basis for the unblocking effect of the added ion (K+ or Na+). A 2-ion potential of mean force with one Ba2+ and one K+ going through the channel: 350 windows/replica One replica use one node (8 cores). Sampling of 1 ns takes 50 hours. Total needed: 50*350*8 = 140,000 core-hours A 2-ion potential of mean force with one Ba2+ and one Na+ going through the channel: 350 windows/replica One replica use one node (8 cores). Sampling of 1 ns takes 50 hours. Total needed: 50*350*8 = 140,000 core-hours Total needed for this project 280,000 core-hours This project is ready to go, so we could use the resource immediately, starting with the first quarter. Software requirements CHARMM/REPD Expected number of project members: Benoit Roux, and Chris Rowley REFERENCES Noskov, SY; Berneche, S; Roux, B Control of ion selectivity in potassium channels by electrostatic and dynamic properties of carbonyl ligands. NATURE Volume: 431 Issue: 7010 Pages: 830-834 Published: OCT 14 2004 Egwolf, B; Roux, B Ion Selectivity of the KcsA Channel: A Perspective from Multi-Ion Free Energy Landscapes. JOURNAL OF MOLECULAR BIOLOGY Volume: 401 Issue: 5 Pages: 831-842 Published: 2010 Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: The majority of this project is carried out elsewhere, but there are a few things that benefit from a LCRC allocation to maintain continuity. 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 10 Mar '12

10 Mar '12

Hello, A change in allocation has been requested: Requester: roux (Benoit Roux) Project: Drude Title: Development and validation of new polarizable force field for molecular dynamics Description: At the present time, MD simulations are not only limited by the computational resources but also by the physical correctness and accuracy of the underlying atomic models. Without a systematic approach to generate, test and validate the accuracy of the force fields, the value of MD simulations will always remain in question. The development of potential functions for computer simulations has a long history and is still a very active field. Essentially all of the MD simulations of complex molecular systems (biological or not) are currently carried out using fixed-charge non-polarizable force fields, even though there is a broad consensus that electronic polarization effect ought to be included. The important role of polarization is particularly obvious for self-assembling amphiphilic molecules, containing polar or charged groups as well as nonpolar moieties (see below). A number of research groups are working at developing new algorithm to treat polarization, eit her with inducible point dipoles, fluctuating charges, or classical Drude oscillators. The latter approach, which we have adopted, is the most advantageous due to its simplicity and computational efficiency. The goal is to develop, optimize, and validate the functional form and parameters of a new force field accounting for induced polarization in molecular dynamics simulations. We are particularly interested in ion solvation properties. # computational methods The computational method involves ab initio quantum mechanics, as well as classical molecular dynamics simulations and free energy perturbation. The induced polarization is represented by introducing a small auxiliary charged particle attached to the nucleus by a spring. The pair forms a Drude oscillator. It can be shown that this construction accounts properly for the physics of induced polarization in molecular interactions. # scalability issues The new force field is developed to be implementable in a wide range of existing molecular dynamics codes. Currently, the model is supported by CHARMM, and in NAMD. Scalability is typically better with NAMD. But that is for simple brute force simulations. For alchemical free energy perturbation, we can run replica-exchange simulations FEP/REMD using CHARMM/REPD, which is extremely scalable. # computations planned We are now refining ion solvation models in liquid N-methylacetamide (NMA). We also need to study methyl-acetate, which is an imprtant fragment of phospholipid molecules forming membrane bilayers. Those are needed to model biomolecular systems. The work will comprise - high level ab initio on small clusters - FEP for monovalent ions solvation in NMA - FEP divalent ions solvation in NMA - FEP of methylacetate in water # software requirements We use Gaussian, Qchem, CPMD, CHARMM, and NAMD. # sizes of calculations run on and/or planned for Fusion or other systems The work always starts with some ab initio in small clusters. The most demanding part of the project corresponds to the large number of FEP computations needed to fully optimize the force fields. The FEP simulations are extremely scalable via CHARMM/REPD when we carry them as replica-exchange MD. The osmotic pressure require several MD at increasingly high concentrations with large systems. Lastly, we also use CPMD for some systems when required (like we simulated Na+ and K+ in NMA to clarify issues of coordination numbers). # expected number of project members: The number of members is expected to be 5-6, including Benoit Roux, Karen Callahan (ions in ethanol), Yun Luo (osmotic pressure), Chris Rowley (divalent ions), from the University of Chicago. In the coming year we need to parametrize divalent cations solvated in N-methylacetamide. This will require both ab initio calculations as well as solvation free energy computations. Request: The dominant part of the project is the FEP calculations. To estimate the number of SUs, it is sufficient to focus on what is needed for this. For one case, we typically require about 100 trials to scan the space of parameters and search for the optimal model. We have to do five cases (Na+ and K+ in NMA, Ca+2 and Ba+2 in NMA, and methyl-acetate in water). A single solvation FEP/REMD calculation: 75 windows/replica One replica use one node (8 cores). Sampling of 0.1 ns takes 2 hours. Total needed: 75*2*8 = 1,200 core-hours Total needed for one complete parametrization : 120,000 core-hours Total needed for five complete parametrization: 600,000 core-hours. RECENT REFERENCES Yu, H; Mazzanti, CL; Whitfield, TW, et al. A Combined Experimental and Theoretical Study of Ion Solvation in Liquid N-Methylacetamide. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 132 Issue: 31 Pages: 10847-10856 Published: 2010 Baker, CM; Lopes, PEM; Zhu, X, et al. Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field. JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 6 Issue: 4 Pages: 1181-1198 Published: 2010 Yu, HB; Whitfield, TW; Harder, E, et al. Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field. JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 6 Issue: 3 Pages: 774-786 Published: 2010 Current: undetermined amount Justification: We have an excellent track record of publication in this field, and we will make good use of the allocated time. The project involves a variety of different computations (MD, ab initio, FEP), which are all very important to develop good models. We will definitely utilize all the allocation requested. This project is long-term, and the allocation could be evenly divided over each quarter with no problem. Requested: 875000 A specific reason has been given: The drude project is now taking priority for our work. Even though we have access to other computing resources, our XSEDE allocation is negative now (we are waiting for a new one in about 1-2 montsh) and the INCITE is blocked for a specific project. So, this LCRC allocation is quite critical for us at this time. 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 08 Mar '12

08 Mar '12

Hello, A change in allocation has been requested: Requester: sinclair (Donald Sinclair) Project: Lattice-QCD Title: Lattice simulations of Conformal and Walking Technicolor. Description: We perform simulations to evaluate the functional integrals of QCD-like theories formulated on a discrete space-time lattice to enable determination of the non-perturbative aspects these theories. These include the properties of these theories at non-zero temperature including the scales of confinement and chiral symmetry breaking, and such zero temperature properties as spectra, decay constants and the running of the gauge coupling constant. We are particularly interested in those theories where the coupling constant evolves particularly slowly, since these are candidate 'Walking Technicolor' theories. Related to these are theories with an infrared fixed point. Of special interest is to differentiate these two different types of behaviour. We are performing simulations of QCD-like theories which are models for Walking or Conformal Technicolor. We have been studying theories which are essentially QCD but with colour-sextet rather than colour-triplet quarks. We hope to measure the running of the QCD coupling constant. For 2 or 3 flavours, 2-loop perturbation theory predicts an infrared fixed point. For 2 flavours, it is possible that a chiral condensate forms before this fixed point is reached. If so the fixed point is avoided, the theory is confining and chiral symmetry breaks spontaneously. However, there is a region where the coupling constant evolves very slowly. These are the properties required for a walking technicolor theory. Simulations we have performed so far at finite temperature suggest that this theory does indeed walk. This is an ongoing program at NERSC. We wish to run small-lattice simulations of the 3-flavour theory, which we expect to have conformal, rather than walking behaviour on Fusion, for comparison. If we are correct, the properties of the 2 and 3 flavour theories should look rather different. Our sextet quark codes are based on our earlier triplet quark codes and use the RHMC simulation method. The Rational Hybrid Monte Carlo (RHMC) is a stochastic molecular dynamics algorithm. The functional integral of QCD is written as a partition function of a classical field theory evolving in a fictitious time. The determinant of the Dirac operator raised to a fractional power is calculated by introducing bosonic fields (pseudofermions), and sandwiching this Dirac operator raised to minus said fractional power between them. This fractional power of the Dirac operator is approximated to machine accuracy by a rational approximation. After defining this this theory on a discrete space-time lattice, the inversions required by the partial-fraction expansion of the rational approximation are performed using Krylov space methods, in particular a multi-shift extension of the conjugate gradient algorithm. A global Metropolis Monte-Carlo accept/reject step applied at the end of each t rajectory removes discretization errors introduced by the numerical integration of these stochastic equations of motion. We parallelize the code by assigning a fixed number of adjacent lattice sites to each MPI task. Network bandwidth ultimately limits how small a chunk of the lattice can be assigned to each task. Benchmarks of this code on Fusion for the 24^3*12 lattice planned for some of our FY2011 runs give: 24 cores = 46 Gflops 48 cores = 95 Gflops 72 cores = 148 Gflops 96 cores = 220 Gflops 144 cores = 369 Gflops 288 cores = 784 Gflops Our actual runs planned for Fusion are on a 16^3*8 lattice running on 128 cores. For these runs the per-core performance is about 3 Gflops Current: undetermined amount Justification: The per core performance for the 16^3*8 runs is approximately 3 Gflops on 128 cores. Althought we have not performed such a detailed analysis as for the 24^3*12 lattice, presented above, we expect at worst a linear speedup from the minimum number of cores (8) to the maximum number of cores (128). This code/lattice size has been running effectively on Fusion since it was released to the user community. We will be concentrating on the 3-flavour runs at m=0.01, 0.005, leaving the m=0.0025 runs for Carver at NERSC. The larger lattice runs will be performed on the Crays at NERSC and NICS. This corresponds to having an average of 1 job running for 7500 hours (out of a total of 8784 hours) for the year, which is easy to achieve. Requested: 480000 A specific reason has been given: Our original request was for 960000 core-hours, so this would be the appropriate amount for the second half of this year (commencing 1st April). Since the first allocation was exhausted in early January, and a subsequent request was not acted upon I am requesting that this allocation be made available immediately so that our work can continue. 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 06 Mar '12

06 Mar '12

Hello, A change in allocation has been requested: Requester: jacob (Robert Jacob) Project: foam Title: Global Climate Modeling with the Fast Ocean Atmosphere Model Description: Our major objective is to test the application of the Ensemble Kalman Filter to FOAM for tuning model parameters in a coupled mode. In spite of decades of effort, coupled ocean-atmosphere general circulation models (OAGCM) like FOAM still suffer from significant model biases, notably in the tropics. A significant part of these biases is caused by uncertainties in the model parameters. So far, however, parameter tuning in OAGCMs remains rudimentary. We will use our time to develop a strategy of a systematic parameter optimization in an OAGCM. In Fy11, we have successfully implemented coupled EnKF data assimilation system on FOAM on FUSION. Next, we use this system to develop an adaptive coupled ensemble Kalman Filter system (AcEnKF) for a simultaneous estimation of model parameter and state. We will also explore different assimilation techniques to search for an effective method of parameter optimization in OAGCMs. Given the time, we can also study coupled dynamics relevant to parameter optimization in the tropical climate system for both the climatology and climate variability. Based on our previous work, we found that the data assimilation results are very sensitive to some parameters of the ensemble package. We need to do some tests to find the optimal parameters for the ensemble package first. Then we will move on to parameter estimation. For this request, we'll assume fifty members will be used for each experiment. We expect about 150 different sets of parameters and initial conditions. Each integration should take 30 years such that the total model years are: Parameter estimation experiments: 50x30x150 =225,000 years. We will also test a new Ensemble Adjustment Kalman Filter scheme that we developed recently. In this scheme, ensemble members will be randomly grouped into subgroups at each assimilation time. Simple model study shows that this scheme reduces outliers and therefore reduces analysis error. We will be testing this scheme in FOAM. We will test 60 experiments, each of 30 model years. This gives an additional model years: Random grouping EAKF experiments: 50x30x60 =90,000 years We have measured a cost of 2.133 core-hours/simulated year leading to a request of 640000 core-hours. This gives us the total hours for model experiments as Total cpu for experiments: (225000+90,000)yearsx2.133 = 692K core-hours With some minor time for testing, we request a total of 700k core-hours for FY12. Current: undetermined amount Justification: We have measured a cost of 2.133 core-hours/simulated year. The 210 total experiments are independent and can be run simultaneously. FOAM is very scalable between 4 and 64 processors. We choose to run on 16 or 32 because the additional parallelism comes from the ensemble members. Requested: 300000 A specific reason has been given: We originally requested 600K and were awarded 300K. We are thus asking for another 300K. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Valdes 06 Mar '12

06 Mar '12

> A change in allocation has been requested: > > Requester: bair (Ray Bair) > Project: support [...] > A specific reason has been given: > Testing request of more allocation. The form did not ask for a quarter by quarter request. Is that as expected? Yes; I haven't enabled that capability in the request for more time form (just the yearly renewal form). Have to come up with a usable way to record for which quarter a request is for. John

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 06 Mar '12

06 Mar '12

Hello, A change in allocation has been requested: Requester: bair (Ray Bair) Project: support Title: Systems administration tasks on the LCRC Cluster(s). Description: This project will be used by the support team for systems tasks. This will include debugging problems, testing upgrades and modifications, and running scaling and performance tests for diverse areas such as scheduling algorithms, networks, filesystem upgrades, application installations, system management, etc. Current: undetermined amount Justification: Requested: 2000 A specific reason has been given: Testing request of more allocation. The form did not ask for a quarter by quarter request. Is that as expected? 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 06 Mar '12

06 Mar '12

Hello, A change in allocation has been requested: Requester: jacob (Robert Jacob) Project: Climate_Emulator Title: Building a climate emulator for use in energy policy analysis Description: To assist in analysis of climate-related policies, we have pioneered the technique of library-based climate model emulation, in which a library of pre-computed model runs is used to generate a statistical tool that reproduces the output of complex models in a fraction of the time it takes to run the full model. Because no existing archive of climate model runs is appropriate for this purpose, building a new climate library is a prerequisite for developing and testing a climate model emulator. We used Fusion computing time in FY2011 to develop a prototype climate library from runs of CCSM3 (the open-source Community Climate System Model 3 built by the National Center for Atmospheric Research), and are applying here for computing time to continue that library development. This library represents a substantial advance over the largest extant archive of climate model runs, the CMIP3 archive that holds the runs incorporated in the periodic reports of the Intergovernmental Panel on Climate Change. The CMIP3 archive 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. The library we are developing is consistent and comprehensive, with a large number of scenarios, multiple realizations of each scenario, and multi-century simulations. It will serve as tool both for basic science and to make possible new emulation methods. The dominant computational requirements in CCSM3 are its atmosphere and ocean components. The atmosphere component is the Community Atmosphere Model, which 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. CCSM3 requires Fortran90 and C compilers and the MPI and NetCDF libraries to run. In FY2011, computing time on Fusion was used to build a library of CCSM3 runs with T31 (3.5ox3.5o) resolution. These runs have been used to develop and test a climate model emulator that accurately replicates future temperate and precipitation projections within the intrinsic uncertainty of the model. In FY2012 we will expand our climate library to explore the importance of parametric uncertainty on climate model projections (especially in parameters relating to cloud coverage and water content, which have been shown to be key drivers of uncertainty in climate projections). The work bears some similarities to the well-known “climateprediction.net” project which used community-donated computing time over many years to do a similar experiment on a higher-resolution version of a British climate model. We have found however that similar physical insights can be recovered at more modest computing requirements by lowering the resolution to T31. We will perform T31 CCSM3 simulations with three values for each of three cloud parameters (nine combinations). For each combination we will spin-up the climate using a 500 year control run and a 140 historical forcing run (1870-2010). Based on results from our FY2011 simulations, we will require three scenarios of future CO2 concentrations from 2010-2160, with three realizations of each scenario, in order to “train” our statistical model. To test the emulator we will require another two scenarios, but will consider only one realization of each. The total requirements for this experiment are 9 * (500 + 140 + 3*150*3 + 2*150) = 21,000 model years. The T31 resolution version of CCSM3 requires 38 core hours per model year, which gives a total of 21,000*38 or approximately 800,000 core hours. In FY2011 we used approximately 550K core hours from an allocation of 900K. Our ability to use our entire allocation was limited by long queue times on Fusion, and having to run a large number of simulations sequentially. In the FY2012 experiments we will be running more simulations in parallel, as simulations for different parameter combination will be run at the same time, allowing for higher usage rates. We are storing data on the Argonne/UChicago PADS system and so have sufficient disk space to store the output offsite. Current: undetermined amount Justification: Our allocations so far have 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 38 core-hours for a simulation of one model year. 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. Requested: 400000 A specific reason has been given: We originally requested 800K and we awarded 400K for FY12. We have already used 75% of our 400K allocation and are confident we can use the originally requested amount. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] Fwd: a request of new allocation for project anl-dcc
by John Valdes 01 Mar '12

01 Mar '12

On Wed, Feb 22, 2012 at 06:18:35PM -0600, John Valdes wrote: > FYI, another request from project anl-dcc. This is in addition to the > 50K we just recently gave them. Also, since they're asking for 200K > more for this quarter and our limit is 100K (or so), in principle I > think we'd need the Alloc Committee's approval for this, although > since Steve is this project's PoC on the committee, I'm sure his > approval will be sufficient. Don't know if Steve's reply made it out to the allocations list, but he said he's OK with this, so I'll be granting this allocation request. John -------------------------------------------------------------------- > From: Steven Pieper <spieper(a)anl.gov> > > I do approve this request for more time. I note that (at their request) we > gave anl-dcc most of its allocation in the 1st quarter. Unfortunately > they weren't quite as ready as they thought they were and lost a lot > of that allocation at the end of December. Since fusion was very full > then, this unused allocation did not significantly impact fusion's use. > Lately fusion looks quite empty, so it should not hurt to give them > the additional allocation. > > Steve

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