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

Re: [allocations-admins] [LCRC Accounts] Project Request: cspp51087
by John Valdes 22 Mar '12

22 Mar '12

FYI, this is the project request for Andrew Siegel's class. I've added it to the spreadsheet for consideration at today's meeting. John On Thu, Mar 22, 2012 at 10:19:07AM -0500, accounts(a)lcrc.anl.gov wrote: > 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: Kyle Gerard Felker > Applicant's institution: ANL > Applicant's division: MCS > Project Name: cspp51087 > Project title: CSPP51087- High Performance Computing Class > Associated funding: > Other Systems: > Science: The goal of this project is to introduce the field of high performance computing and provide a hands-on introduction to MPI programming to computer science masters students. > Project description: The hours for this project will be shared by roughly 15 students of Dr. Andrew Siegel's Computer Science Professional Program "High Performance Computing" class at the University of Chicago. These masters-track students will explore various MPI communication models. Bi-weekly assignments over a 10 week period will have the students develop small parallel codes on their personal machines and then deploy their projects on the Fusion cluster to examine the scalability from 1-500 cores. > > The computational models will be simple "embarrassingly parallel" problems. In past years, simulations performed include a 2D heat diffusion modeler, a domain decomposed particle tracker, a Mandelbrot set generator, and applications of PETSc. > > The disk I/O requirements of this program are minimal. The students will only use disk storage for their code's performance data. > > The students, who all have extensive coding experience, will be under the instruction of Prof. Siegel (MCS/NE) and the TA Kyle Gerard Felker (MCS). > Project URL: > Requested allocation: 28800 > Q1: 0 > Q2: 0 > Q3: 28800 > Q4: 0 > Justification: > > > The requester has used undetermined amount hours of their initial startup project. > > In addition to approving an initial amount, please specify a Category > and Subcategory for this project. For a list of the current selection > of approved categories, please see: > > https://wiki.lcrc.anl.gov/wiki/Processes/Categories > > Once the Allocation committee has approved the project, please go to > the Project Management page to create it: > > https://accounts.lcrc.anl.gov/projects.php > > Thank You, > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Request: cspp51087
by accounts＠lcrc.anl.gov 22 Mar '12

22 Mar '12

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: Kyle Gerard Felker Applicant's institution: ANL Applicant's division: MCS Project Name: cspp51087 Project title: CSPP51087- High Performance Computing Class Associated funding: Other Systems: Science: The goal of this project is to introduce the field of high performance computing and provide a hands-on introduction to MPI programming to computer science masters students. Project description: The hours for this project will be shared by roughly 15 students of Dr. Andrew Siegel's Computer Science Professional Program "High Performance Computing" class at the University of Chicago. These masters-track students will explore various MPI communication models. Bi-weekly assignments over a 10 week period will have the students develop small parallel codes on their personal machines and then deploy their projects on the Fusion cluster to examine the scalability from 1-500 cores. The computational models will be simple "embarrassingly parallel" problems. In past years, simulations performed include a 2D heat diffusion modeler, a domain decomposed particle tracker, a Mandelbrot set generator, and applications of PETSc. The disk I/O requirements of this program are minimal. The students will only use disk storage for their code's performance data. The students, who all have extensive coding experience, will be under the instruction of Prof. Siegel (MCS/NE) and the TA Kyle Gerard Felker (MCS). Project URL: Requested allocation: 28800 Q1: 0 Q2: 0 Q3: 28800 Q4: 0 Justification: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 20 Mar '12

20 Mar '12

Hello, A change in allocation has been requested: Requester: handany (Handan Yildirim) Project: md_pls_dft_for_TiO2 Title: First Principles and Classical Molecular Dynamics Calculations of Lithium Intercalation into TiO2 Surfaces and Nanostructures Description: In our preliminary simulations, we have obtained insights regarding the diffusivity of Li in the TiO2 polymorphs including amorphous. The effects of concentration, mechanism for diffusion, and host morphology on the diffusivity of Li ions are explored by comparing the results obtained for anatase, rutile and amorphous TiO2. The structural changes upon certain concentration of Li intercalation into these systems are studied extensively. The structural properties and the diffusivity of Li ions in the new crystal phase are explored in details. The results of MD simulations at relatively low temperatures are analyzed to identify Li diffusion mechanisms in these systems, and the obtained mechanism is used to calculate the corresponding isolated Li diffusion energetics using DFT. Our MD results, in summary, showed that Li ions diffuse with different mechanism at each system that is mostly determined by the host lattice structure. For instance, in anatase, the diffusi on is 3D in nature, while for rutile, the diffusion proceeds in 1D through the open channels provided by the intrinsic characteristic of the host lattice. Our DFT calculations also confirmed this observation. For the systems under study, for sufficient convergence of the total energy of about 100-150 atoms system with the chosen parameters required 100 plus ionic iterations. For our simulations, we have mostly used 32 CPU’s per job, and at least 5 jobs, on average, run simultaneously; we expect bit more higher distribution of jobs for the extension of our study, as we need to explore several sizes for tubes and nanoparticles. Note that we will also explore Li adsorption and sub-surface diffusion on these nanoparticles and nanotubes thus it is inevitable that we require significant computational resources to complete this part of the proposed study. We performed classical MD simulations to study Li diffusion energetics and dynamics under several conditions using the DL-POLY code. We have gained significant insights into the role of concentration and morphology on the diffusivity of Li ions in the bulk TiO2 polymorphs. Additionally, phase transition with high Li load and under certain pressure range is observed with these studied for nanosecond time scales. These simulations are indeed computationally intensive as the systems have large number of atoms. Our calculations for this part of the study are performed with a very fine time step (~0.2 fs in general), requiring long simulation hours even for 5ns (due to the type of the potential used). For the calculations of nearly 5000 to 10000 atoms for simulating 5ns, 25 to 50 millions simulation steps are needed. As our simulations extend to several temperature and concentration ranges, the need for intensive computational time can be understood. Our proposed simulations will require more computational resources as we plan to study size effects, and the effect of thickness, outer radius and length of the nanotubes on the diffusivity of Li ions and the structural changes upon lithiation. We will explore phase transitions for both nanoparticles and nanotubes for wide ranges of pressure values. The effect of the size of the nanoparticles will be evaluated to determine the role of nanostructuring on the transition pressure. The sizes will range between 2nm to 20nm and the simulations will be performed at least 1ns timescale for each size. These simulations will clearly require significant computational resources. We anticipate that we will be running of about 10 to 20 jobs per day to complete this part of the proposed research. Current: undetermined amount Justification: In roughly three months, we required over 250,000 CPU hours for the combination of MD and DFT calculations including testing of classical potential used, and the convergence tests for DFT studies. These calculations have been performed on the CNM’s carbon cluster, but this resource is fully subscribed and is being increasingly used for external user projects. Thus, we require computational resources on Fusion to complete our proposed project. For a full year, we estimate that approximately 500,000 CPU hours will be sufficient. Requested: 250000 A specific reason has been given: Further calculations are needed to test the size effects on the diffusion for the nanostructures studied. In order to complete this study, we require the additional time 0f 250,000 core-hours. 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: DFT-defects-UO2
by accounts＠lcrc.anl.gov 19 Mar '12

19 Mar '12

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: Zhigang Mei Applicant's institution: ANL Applicant's division: NE Project Name: DFT-defects-UO2 Project title: Nanoscale Modeling of Defects in Materials for Energy Applications Associated funding: ANL LDRD Other Systems: Science: The technological importance of actinide dioxides, AO2 (A=U, Pu or Np), largely originates from their application in nuclear reactor fuels. Today many reactor use UO2 as the primary fuel component. High-energy particle (self)irradiation in materials causes damage by creating point defects that can form defect structures such as small clusters, voids, and stacking faults, ultimately leading to material failure. The damage tolerance of a material depends not only on the number of defects created during irradiation but also on their long-time kinetic evolution. Therefore, understanding the evolution of highly interacting defects is very important. Experimentally is difficult to capture the irradiation-induced short time-scale atomistic process; computer simulations are particularly adept at capturing such dynamical process. Evaluating the concentration of point defects in actinide oxides requires a complex evaluation of the energy of formation of each defect type. The traditional mass action law is widely used to calculate the concentration of lattice defects. This formalism assumes that the defects do not interact, and that each defect occupies only one lattice site. However, complex defect structures can occupy multiple sites and the strong Coulomb and elastic repulsions may exclude other complexes from nearby sites. This is a source of great uncertainty in any statistical description, especially when the defect complexes are anisotropic. Roughly, the concentration of point defects increases with the temperature and the departure from stoichiometry, and decreases with pressure. Uranium oxide, UO2+x, which is the basis for most nuclear fuels used in Light Water Reactors, has a fluorite structure and hosts a large set of point defects to include oxygen vacancies, uranium vacancies, oxygen interstitials, as well as more complex defects such as small polarons or Willis defects. In UO2+x, uranium can exhibit valence changes from U4+ to U5+ leading to a wide range of departure from stoichiometry x, up to UO2.3. As first shown by neutron diffraction studies, this is mainly due to excess oxygen ions that are incorporated at interstitial sites and to a lesser degree to uranium vacancies. However, most current experimental and theoretical treatments of uranium oxide focus on isolated, non-interacting defects, which is consistent with small departures form stoichiometry, usually x < 0.1, and provides good descriptions of the thermochemistry of the oxide at low temperatures. The purpose of this project is to develop an understanding of defect formation in UO2+x at high defect concentrations and departures from stoichiometry, 0.1 < x < 0.3. Such an understanding will allow us to develop models of the free energy of the oxide that are valid at high temperatures, consistent with potential accident scenarios in the nuclear reactor. This study involves a comprehensive analysis of the oxide electronic and defects structure at nano-scale and using Density Functional Theory (DFT) and Ab-Initio Molecular Dynamics (AIMD). Since UO2+x is thermodynamically stable over a wide range of oxygen content in which the nature of the majority of defects may change greatly, we will examine the free energy of formation of a variety of defects types using DFT and AIMD. As opposite to previous studies, we will examine the particular cases of closely interacting defects and determine the energetics of these structures. For example, at large oxygen contents, where oxygen interstitial migration is preponderant, we will calculate the formation and activation energy for oxygen atoms diffusion as function of temperature and defect concentration. We will validate the advanced QM methods by predicting lattice constants, thermodynamics and other properties of compounds in the U-O phase diagram. Project description: To achieve the objectives of the study we will run standard quantum mechanical packages such as VASP and CP2K. These theoretical and computational tools have evolved to the point where calculations involving hybrid functionals can be carried out on high performance computers. We propose to apply these advanced quantum mechanical methods to model defects in compounds of non-stoichimetric uranium oxide, UO2+x, for the case of high defect concentrations, which is consistent with large departures from stoichiometry 0.1 < x ,0.2 . Since it is difficult to correlate the activation energy with defect formation or migration energies, we will calculate entropic contributions to the free energy of various interacting defects to evaluate properties that are suitable for experimental validation, such as oxygen self and chemical (tracer) diffusivity in UO2+x. The LCRC’s high-performance computing cluster Fusion provides an outstanding combination of cutting-edge computational power and the specific electronic structure calculation software needed for the current project. Due to the strongly correlated nature of U-5f electrons, more accurate methods, such as the LDA+U method, hybrid density functionals, the self-interaction corrected methodology (SIC) and dynamical mean field theory (DMFT) are required to overcome the limitations of conventional LDA/GGA method. These new methods require an order magnitude more of computational time to study the defects formation in UO2+x by DFT calculations. To go beyond point defects and study defect clustering and voids, we will use the AIMD capability of VASP and CP2K to study the formation and evolution of these defects in realistic time scale. Metadynamics is an accelerated molecular dynamics technique which generates a free energy surface for reaction pathways. It is an extremely powerful to technique to explore the mechanisms of chemical reactions. CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. The Quickstep module of CP2K will used to perform accelerated ab initio molecular dynamics. Quickstep exploits linear scaling method to compute the total energy of the system containing 1000s of atoms and orbital transformation methods for very efficient Ab Initio Molecular Dynamics. We will calculate the structure and thermodynamics of UO2 to establish the reliability of U GTH pseudopotential and the hybrid functional. Based on these results, we will model oxygen frenkel pairs and Schottyky defects with the pseudopotential and functional as an additional check. Once the reference calculations are complete, we will calculate the free energy surface for the formation of the Oxygen Frenkel pair in UO2+x with metadynamics. These simulations will require approximately 100ps of ab initio molecular dynamics (physical time). For a unit cell containing 100 atoms this calculation should require 300,000 core-hours of CPU, based on benchmark calculations. The reference calculations will require a relatively trivial amount of CPU time. There will be three person involved in this projected. Dr. Marius Stan is a Senior Scientist in the Nuclear Engineering Division at ANL and a Senior Fellow of the Computational Institute at University of Chciago. Dr. John Low is a Computational Scientist in Mathematics and Computer Science division at ANL. Dr. Zhi-Gang Mei is a newly hired postdoc in the Nuclear Engineering Division at ANL. Project URL: Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 19 Mar '12

19 Mar '12

Hello, A change in allocation has been requested: Requester: hahe (Haiying He) Project: glassforms Title: First-principles Calculations of Mineral and Glass Dissolution under Various pH Conditions Description: Task I: The task of our research is to include the bulk water effect in the process of glass and mineral dissolution. In the past year, we have calculated hydrolysis reaction barriers of the Si-O-Si bridges and the Si-O-Al bridges at surface sites of orthoclase feldspar (KAlSi3O8) as a model system in different protonation states – neutral (≡SiOH), protonated (≡SiOH2+) and deprotonated (≡SiO-) using the Nudge Elastic Band (NEB) method. In most of the calculations, we have only considered a single H2O attack on the Si-O-Si or Al-O-Si bridge that causes bond rupture with the simultaneous H2O dissociation. Studies of the bulk water effect will determine the role of proton shuttle in aqueous solution and the entropic effect of water. Both effects contribute to the free energy reaction barriers. This task will be accomplished by including explicit H2O molecules in a large supercell and performing constrained molecular dynamics (MD) simulations. Hereby, the f ree-energy profile is a thermodynamic integration over the restoring forces along a parameterized reaction coordinate using the rare-event ensemble technique, which is newly implemented in VASP. We will also use this technique to determine the chemical potentials of protons in solution for the surface site distribution model which we have developed. Task II: The second task for this year is to extend our study from a model crystalline material to glasses. Using initial structures from classical molecular dynamics, we will continue with first-principles calculations of reaction energies and barriers. Multi-component amorphous structures are some complexities that we need to address in the modeling of glasses. It suggests that we need large supercells and a large number of sampling points. The major components that we will consider in glasses are Si, Al, B (network formers) and Na, Ca (network modifiers). We will carry out similar investigations in terms of the surface protonation and hydrolysis reaction barriers under various pH conditions for bridges involving these elements. The properties that we are going to calculate in this part include structures and energies of reactants, intermediates and products, as well as reaction barriers (based on the NEB method). In some cases, we will validate results using smaller clus ters at high levels of ab initio theory such as CCSD(T) as implemented in NWChem and Gaussian09 packages. The calculated reaction barriers together with the surface site distributions determined from the surface model will then be used in kinetic modeling to calculate the dissolution rates. This project will primarily use the density functional theory (DFT) implemented in electronic structure code VASP. The system sizes of our calculations ranges from 100 to 300 atoms. VASP has been tested to scale very well in parallel processing on Fusion. The optimum number of processors used for these systems is 16-64 processors per calculation. Current: undetermined amount Justification: The first-principles calculations will be carried out using the electronic-structure code VASP. In Task I, ab initio MD simulations are conducted, where each trajectory runs for 30-50 ps and it takes 16 processors to run for 96-160 hours (average 2048 core hours per trajectory). We will need to run 100 trajectories for five sets of calculations. That requires 200,048 core hours. In Task II, NEB calculations are conducted to calculate the reaction pathways for a variety of composing elements under acidic, neutral and basic conditions. A single optimization calculation takes 48 hours on 32 processors. We are considering 30 supercell samplings of silicate glasses including multiple components (Si, Al, B, Na, K). The calculation for possible reactants, intermediates, products will take about 138,240 core hours. It takes about 48 hours on 160 processors (5 images) to calculate a reaction barrier along the reaction pathway. The total estimated computer time for barr ier calculation is 460,800 core hours. In sum, the total requested allocation for this project is 800,000 core hours. Requested: 400000 A specific reason has been given: Only half of the requested allocation (200,000 core hours) were granted for the 1st and 2nd quarters, which apparently was not sufficient for us to accomplish the proposed task. We ran out of time in January. Therefore, I would request to grant us the full allocation for the second half of FY2012. 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 18 Mar '12

18 Mar '12

Hello, A change in allocation has been requested: Requester: bliu (Bin Liu) Project: dft_biomass Title: DFT studies of catalytic biomass conversion Description: This work is being performed as part of the IACT (Institute for Atom-efficient Chemical Transformations), an Energy Frontier Research Center at Argonne. In FY2011, using the Vienna ab initio Simulation Program (VASP), we have established, on Pt(111), the thermodynamics and kinetics for glycerol decomposition pathways via dehydrogenation and C-C bond scissions, a key indicator for the effectiveness of a biomass reforming catalyst1. In FY2012, we plan to extend our analysis approach to other metals chosen as potential reforming catalysts, including the close-packed surfaces of Pd, Cu, Rh, Ni, Ru, Ir, and possibly some alloy structures. As described further below, the study of these reactions will involve numerous DFT calculations to determine both the thermodynamics and kinetics associated with the elementary glycerol decomposition steps, including O-H, C-H, and C-C bond breaking, on the indicated metals. By comparing the catalytic properties of these metals, we hope to ultimately be able to propose improved catalysts for biomass decomposition, including alloys. Additionally, using the large quantities of DFT that will be generated in the proposed work, we will continue to look for semi-empirical scaling relationships between the chemistries on the different metals, ultimately enabling us to make approximate predictions of catalytic properties without expensive DFT calculations. Using the allocation from FY2011, we have also made a preliminary assessment of the chemistry of furfural hydrogenation on Pd. Using the allocations from FY2011, we have identified the thermodynamics of the most stable furfural hydrogenation intermediates, and obtained preliminary results on the energy barriers of hydrogenation of furfural into furfuryl alcohol (FA) and some FA hydrogenation processes. In FY2012, we will seek to complete the kinetic calculations, and to extend our focus to other elementary reaction processes in this system, including decarbonylation of furfural to produce furanic intermediates, as well as other relevant intermediates. Experimental studies have, indeed, indicated that hydrogenation of furfural on palladium can be strongly attenuated by other reaction types, especially C-C bond scission during decarbonylation to produce the furanic compounds described above. For FY2012, Dr. Bin Liu of CNM will still be the primary investigator of this project along with Dr. Jeff Greeley as the co-investigator. To complete the above work, we are requesting 600,000 core hours for FY2012, with 150,000 for each quarter. This estimate is based on our usage in the previous FY. We anticipate that our need for Fusion resources will be relatively steady in the coming FY. To complete the proposed tasks, the necessary computation will approximately involve 60% of optimizations, and 40% of transition state search (primarily using NEB search techniques). A typical optimization job uses 8 nodes (64 processors), and the job convergence approximately takes 24~30 hours. According to the research plan outlined above, approximately 190 optimizations might be performed split between glycerol and furfural projects. NEB calculations usually require10 or 14 nodes, depending on the number of interpolated images used. Each NEB calculation typically takes 40~50 hours, plus 100 CPU cpu hours for additional analysis, such as vibrational frequency calculations. The remaining requested allocation would approximately allow us to study 30~40 elementary reactions. Current: undetermined amount Justification: Parallelized using pure MPI, a number of tests indicate that VASP shows reasonably efficient near-linear scaling for jobs running on up to 64 cores (8 nodes). Typically, a DFT job uses approximately 8 nodes (64 cores) at a timescale of 24~30 hours. Transition state search calculations will require larger number of nodes (10~14 nodes). As the computation time for a single NEB calculation takes around 40~50 hours, large allocation is preferred to guarantee the completion of a thorough investigation. To explicitly consider all the intermediates and elementary reaction steps by performing DFT would definitely require a lot more computational resources. This provides us a strong motivation to use the current resource to develop robust methods (e.g. scaling scheme and BEP) to obtain the necessary information. We will efficiently use the requested allocation by carefully selecting the key reactions to produce outstanding science. We hope to continue to use Fusion clus ter to satisfy our scientific interest. Requested: 300000 A specific reason has been given: The allocations of the first half of FY2012 have been used to investigate the decompositions of glycerol on several transition metals, including Pd, Rh, Cu, Ni and a few Pt-based metal alloys, via dehydrogenation, C-C and C-O bond scissions. We have achieved a better understanding of the decomposition trend of glycerol on these metals in comparison with Pt. Recent experimental studies have shown that metal catalysts coated by atomic layer deposition (ALD) oxides can effectively improve the activity and selectivity for a number of reactions, e.g. oxidative dehydrogenation. It is believed that such overcoat tends to block the access to very active step/edge sites on metal particles, and limits the bear metal surface areas. However, the detailed metal surface and overcoat configurations are not well understood. In the second half of FY2012, we plan to conduct a mechanistic investigation on metal nanoparticles with alumina (Al2O3) overcoats prepared via ALD using molecular models. A preliminary understanding has been obtained from the previous first-principles studies on alumina growth on Pd surfaces. In this work, ab initio molecular dynamics simulations (using CP2K) on the alumina layer on Pd nanoparticles shall be carried out to obtain additional understanding on this dynamic process at elevated temperatures comparable to explain experimental observations. Preliminary benchmark tests indicate good scaling performance of CP2K on the Fusion cluster. For this investigation, we request the above amount of allocation (300,000) to support this study. Thank you. 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 15 Mar '12

15 Mar '12

Hello, A change in allocation has been requested: Requester: wiringa (Robert Wiringa) 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: 140000 A specific reason has been given: We originally requested 240k hours for the full year and were granted 200k. We have used our quarterly allocations pretty thoroughly and are entering a period of high production. We would like 70k for each of the next two quarters. 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-support #108250] Request for more time for Climate_Emulator
by John Valdes 14 Mar '12

14 Mar '12

Rob, On Wed, Mar 14, 2012 at 04:55:02PM -0500, Robert Jacob wrote: > > I did put in a request. Let me know if it didn't make it. Yes, we received that request (for 400K for Climate_Emulator). We also received your request for foam, fyi. John LCRC Support Team

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Re: [allocations-admins] [lcrc-support #108250] Request for more time for Climate_Emulator
by Robert Jacob 14 Mar '12

14 Mar '12

On 3/14/12 4:45 PM, Bair, Raymond A. wrote: > Rob, > > When I looked again at the record for this project, it received 100K for Q1 > and 100K for Q2. Then we added 100K on 2/7/12. (I did not see that > before.) We could advance another 50K, but you need to use it by 3/31/12. No problem! > > Also you should put in a request for more time in Q3 and Q4, because there > would only be 50K left. I did put in a request. Let me know if it didn't make it. Rob > > Ray > > >>> ------ Forwarded Message >>> From: Rob Jacob<jacob(a)mcs.anl.gov> >>> Date: Mon, 12 Mar 2012 12:47:44 -0500 >>> To: Raymond Bair<rbair(a)anl.gov> >>> Subject: Re: [lcrc-support #108250] Request for more time for >>> Climate_Emulator >>> >>> >>> >>> Can we get that time soon? We still have a negative balance. >>> >>> Rob >>> >>> >>> On 3/6/12 11:23 PM, Bair, Raymond A. wrote: >>>> Sounds good >>>> >>>> Ray >>>> >>>> ----- Original Message ----- >>>> From: Robert Jacob [mailto:[email protected]] >>>> Sent: Tuesday, March 06, 2012 10:15 PM >>>> To: Bair, Raymond A. >>>> Subject: Re: [lcrc-support #108250] Request for more time for >>>> Climate_Emulator >>>> >>>> >>>> Let try 75K assuming the machine will get more busy as people try to >>>> spend their first half. >>>> >>>> Rob >>>> >>>> >>>> On 3/6/12 3:49 PM, Bair, Raymond A. wrote: >>>>> Rob, >>>>> >>>>> Whatever we add expires March 31. What will suffice? >>>>> >>>>> Ray >>>>> >>>>> >>>>> On 3/6/12 3:34 PM, "Rob Jacob"<jacob(a)mcs.anl.gov> wrote: >>>>> >>>>>> >>>>>> >>>>>> Thanks Ray. >>>>>> >>>>>> I put in a request for the second half of FY12. >>>>>> >>>>>> I also put in a request (by email earlier) to get the rest of our time >>>>>> now. Can that be acted on? Our balance is currently negative and its >>>>>> impacting our runs. >>>>>> >>>>>> Rob >>>>>> >>>>>> >>>>>> On 3/6/12 11:13 AM, Bair, Raymond A. wrote: >>>>>>> Rob, >>>>>>> >>>>>>> The Accounts page is back up at: >>>>>>> >>>>>>> https://accounts.lcrc.anl.gov/ >>>>>>> >>>>>>> Please let us know if you have problems making the request. >>>>>>> >>>>>>> >>>>>>> Ray >>>>>>> >>>>>>> >>>>>>> On 3/5/12 6:41 PM, "Rob Jacob"<jacob(a)mcs.anl.gov> wrote: >>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> Hi Ray, >>>>>>>> >>>>>>>> Will we be able to request another 400K at the March meeting of the LCRC >>>>>>>> allocation committee? >>>>>>>> >>>>>>>> Rob >>>>>>>> >>>>>>>> >>>>>>>> -------- Original Message -------- >>>>>>>> Subject: [lcrc-support #108250] Request for more time for >>>>>>>> Climate_Emulator >>>>>>>> Date: Mon, 05 Mar 2012 18:40:27 -0600 >>>>>>>> From: LCRC Support via RT<support(a)lcrc.anl.gov> >>>>>>>> Reply-To: support(a)lcrc.anl.gov >>>>>>>> To: jacob(a)mcs.anl.gov >>>>>>>> >>>>>>>> Thank you for your email to LCRC Support. This message has been >>>>>>>> automatically generated in response to your email regarding: >>>>>>>> >>>>>>>> Request for more time for Climate_Emulator >>>>>>>> >>>>>>>> which has been assigned ticket #108250. LCRC Support will respond >>>>>>>> personally to this ticket as soon as possible. In order to help us >>>>>>>> track >>>>>>>> the progress of this request, we ask that you please include the string: >>>>>>>> >>>>>>>> [lcrc-support #108250] >>>>>>>> >>>>>>>> in the subject line of all future correspondence about this issue. You >>>>>>>> may >>>>>>>> do this simply by replying to this email. >>>>>>>> >>>>>>>> You may find the URLs below helpful when using the LCRC cluster. In >>>>>>>> fact, >>>>>>>> the answer to your question might be found therein: >>>>>>>> >>>>>>>> http://www.lcrc.anl.gov/jazz/Documentation/NewUserGuide/index.php >>>>>>>> http://www.lcrc.anl.gov/jazz/Documentation/index.php >>>>>>>> http://www.lcrc.anl.gov/faq/cache/ >>>>>>>> >>>>>>>> Some quick tips: >>>>>>>> To access LCRC computers, you need to use SSH; see: >>>>>>>> >>>>>>>> http://www.lcrc.anl.gov/jazz/Documentation/General/sshkey.php >>>>>>>> >>>>>>>> For reference, a copy of your mail has been included below. >>>>>>>> >>>>>>>> Thank you, >>>>>>>> >>>>>>>> LCRC Support >>>>>>>> support(a)lcrc.anl.gov >>>>>>>> >>>>>>>> > ------------------------------------------------------------------------>>>>>>> > - >>>>>>>> >>>>>>>> Hello, >>>>>>>> >>>>>>>> We burned through the advance (100K) we were given on Feb 7th and would >>>>>>>> like to request the rest of our FY12 allocation be advanced now. >>>>>>>> >>>>>>>> Regards, >>>>>>>> Rob >>>>>>>> >>>>>>>> >>>>>>> >>>>>>> >>>>>>> ----------------------------------------- >>>>>>> Ray Bair >>>>>>> Computing, Environment, and Life Sciences >>>>>>> Argonne National Laboratory >>>>>>> and the University of Chicago >>>>>>> TCS Building 240, Room 4122 >>>>>>> 9700 South Cass Avenue >>>>>>> Argonne, IL 60439 >>>>>>> email: rbair(at)anl.gov >>>>>>> Phone: (630)252-5751 >>>>>>> >>>>>>> >>>>>>> >>>>> >>>>> >>>>> ----------------------------------------- >>>>> Ray Bair >>>>> Computing, Environment, and Life Sciences >>>>> Argonne National Laboratory >>>>> and the University of Chicago >>>>> TCS Building 240, Room 4122 >>>>> 9700 South Cass Avenue >>>>> Argonne, IL 60439 >>>>> email: rbair(at)anl.gov >>>>> Phone: (630)252-5751 >>>>> >>>>> >>>>> >>>> >>> >>> ------ End of Forwarded Message >> >> >> ----------------------------------------- >> Ray Bair >> Computing, Environment, and Life Sciences >> Argonne National Laboratory >> and the University of Chicago >> TCS Building 240, Room 4122 >> 9700 South Cass Avenue >> Argonne, IL 60439 >> email: rbair(at)anl.gov >> Phone: (630)252-5751 >> > > > ----------------------------------------- > Ray Bair > Computing, Environment, and Life Sciences > Argonne National Laboratory > and the University of Chicago > TCS Building 240, Room 4122 > 9700 South Cass Avenue > Argonne, IL 60439 > email: rbair(at)anl.gov > Phone: (630)252-5751 > > >

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Re: [allocations-admins] [lcrc-support #108250] Request for more time for Climate_Emulator
by Bair, Raymond A. 14 Mar '12

14 Mar '12

Rob, When I looked again at the record for this project, it received 100K for Q1 and 100K for Q2. Then we added 100K on 2/7/12. (I did not see that before.) We could advance another 50K, but you need to use it by 3/31/12. Also you should put in a request for more time in Q3 and Q4, because there would only be 50K left. Ray >> ------ Forwarded Message >> From: Rob Jacob <jacob(a)mcs.anl.gov> >> Date: Mon, 12 Mar 2012 12:47:44 -0500 >> To: Raymond Bair <rbair(a)anl.gov> >> Subject: Re: [lcrc-support #108250] Request for more time for >> Climate_Emulator >> >> >> >> Can we get that time soon? We still have a negative balance. >> >> Rob >> >> >> On 3/6/12 11:23 PM, Bair, Raymond A. wrote: >>> Sounds good >>> >>> Ray >>> >>> ----- Original Message ----- >>> From: Robert Jacob [mailto:[email protected]] >>> Sent: Tuesday, March 06, 2012 10:15 PM >>> To: Bair, Raymond A. >>> Subject: Re: [lcrc-support #108250] Request for more time for >>> Climate_Emulator >>> >>> >>> Let try 75K assuming the machine will get more busy as people try to >>> spend their first half. >>> >>> Rob >>> >>> >>> On 3/6/12 3:49 PM, Bair, Raymond A. wrote: >>>> Rob, >>>> >>>> Whatever we add expires March 31. What will suffice? >>>> >>>> Ray >>>> >>>> >>>> On 3/6/12 3:34 PM, "Rob Jacob"<jacob(a)mcs.anl.gov> wrote: >>>> >>>>> >>>>> >>>>> Thanks Ray. >>>>> >>>>> I put in a request for the second half of FY12. >>>>> >>>>> I also put in a request (by email earlier) to get the rest of our time >>>>> now. Can that be acted on? Our balance is currently negative and its >>>>> impacting our runs. >>>>> >>>>> Rob >>>>> >>>>> >>>>> On 3/6/12 11:13 AM, Bair, Raymond A. wrote: >>>>>> Rob, >>>>>> >>>>>> The Accounts page is back up at: >>>>>> >>>>>> https://accounts.lcrc.anl.gov/ >>>>>> >>>>>> Please let us know if you have problems making the request. >>>>>> >>>>>> >>>>>> Ray >>>>>> >>>>>> >>>>>> On 3/5/12 6:41 PM, "Rob Jacob"<jacob(a)mcs.anl.gov> wrote: >>>>>> >>>>>>> >>>>>>> >>>>>>> Hi Ray, >>>>>>> >>>>>>> Will we be able to request another 400K at the March meeting of the LCRC >>>>>>> allocation committee? >>>>>>> >>>>>>> Rob >>>>>>> >>>>>>> >>>>>>> -------- Original Message -------- >>>>>>> Subject: [lcrc-support #108250] Request for more time for >>>>>>> Climate_Emulator >>>>>>> Date: Mon, 05 Mar 2012 18:40:27 -0600 >>>>>>> From: LCRC Support via RT<support(a)lcrc.anl.gov> >>>>>>> Reply-To: support(a)lcrc.anl.gov >>>>>>> To: jacob(a)mcs.anl.gov >>>>>>> >>>>>>> Thank you for your email to LCRC Support. This message has been >>>>>>> automatically generated in response to your email regarding: >>>>>>> >>>>>>> Request for more time for Climate_Emulator >>>>>>> >>>>>>> which has been assigned ticket #108250. LCRC Support will respond >>>>>>> personally to this ticket as soon as possible. In order to help us >>>>>>> track >>>>>>> the progress of this request, we ask that you please include the string: >>>>>>> >>>>>>> [lcrc-support #108250] >>>>>>> >>>>>>> in the subject line of all future correspondence about this issue. You >>>>>>> may >>>>>>> do this simply by replying to this email. >>>>>>> >>>>>>> You may find the URLs below helpful when using the LCRC cluster. In >>>>>>> fact, >>>>>>> the answer to your question might be found therein: >>>>>>> >>>>>>> http://www.lcrc.anl.gov/jazz/Documentation/NewUserGuide/index.php >>>>>>> http://www.lcrc.anl.gov/jazz/Documentation/index.php >>>>>>> http://www.lcrc.anl.gov/faq/cache/ >>>>>>> >>>>>>> Some quick tips: >>>>>>> To access LCRC computers, you need to use SSH; see: >>>>>>> >>>>>>> http://www.lcrc.anl.gov/jazz/Documentation/General/sshkey.php >>>>>>> >>>>>>> For reference, a copy of your mail has been included below. >>>>>>> >>>>>>> Thank you, >>>>>>> >>>>>>> LCRC Support >>>>>>> support(a)lcrc.anl.gov >>>>>>> >>>>>>> ------------------------------------------------------------------------>>>>>>> - >>>>>>> >>>>>>> Hello, >>>>>>> >>>>>>> We burned through the advance (100K) we were given on Feb 7th and would >>>>>>> like to request the rest of our FY12 allocation be advanced now. >>>>>>> >>>>>>> Regards, >>>>>>> Rob >>>>>>> >>>>>>> >>>>>> >>>>>> >>>>>> ----------------------------------------- >>>>>> Ray Bair >>>>>> Computing, Environment, and Life Sciences >>>>>> Argonne National Laboratory >>>>>> and the University of Chicago >>>>>> TCS Building 240, Room 4122 >>>>>> 9700 South Cass Avenue >>>>>> Argonne, IL 60439 >>>>>> email: rbair(at)anl.gov >>>>>> Phone: (630)252-5751 >>>>>> >>>>>> >>>>>> >>>> >>>> >>>> ----------------------------------------- >>>> Ray Bair >>>> Computing, Environment, and Life Sciences >>>> Argonne National Laboratory >>>> and the University of Chicago >>>> TCS Building 240, Room 4122 >>>> 9700 South Cass Avenue >>>> Argonne, IL 60439 >>>> email: rbair(at)anl.gov >>>> Phone: (630)252-5751 >>>> >>>> >>>> >>> >> >> ------ End of Forwarded Message > > > ----------------------------------------- > Ray Bair > Computing, Environment, and Life Sciences > Argonne National Laboratory > and the University of Chicago > TCS Building 240, Room 4122 > 9700 South Cass Avenue > Argonne, IL 60439 > email: rbair(at)anl.gov > Phone: (630)252-5751 > ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751

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