September 2013 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Yearly Allocation Request from foam-EngineProcesses
by accounts＠lcrc.anl.gov 02 Sep '13

02 Sep '13

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: foam-EngineProcesses Division: ES Project title: Assessment of OpenFOAM for different Engine-Process Applications Associated funding: DOE-Vehicle Technologies Office Other Systems: Science: This project will use an Eulerian-Lagrangian Computation Fluid Dynamics (CFD) open source code called OpenFOAM to model various internal combustion engine processes like engine full-cycle and gas-exchange, sprays and gaseous jets behavior, nozzle internal flow, mixture formation, combustion and exhaust emissions. The goal is to assess the performance of OpenFOAM for varied engine-process applications. Scalability of OpenFOAM for different applications will also be tested. Project description: This year there will be three major focus areas for this project: 1) Spray combustion simulations will be performed to assess the Eulerian-Lagrangian spray models and detailed combustion models in OpenFOAM. The 3D turbulent spray combustion simulations will be performed with n-heptane as a surrogate to diesel fuel. The experimental data was obtained from Sandia National Laboratory for liquid length, vapor penetration, ignition delay, and flame lift-off lengths. The predictive capability of OpenFOAM for engine relevant problems will be assessed. 2) Results with OpenFOAM will be compared against simulations with a commercially available engine modeling software called CONVERGE. CONVERGE software is known to be well calibrated against experimental data under the range of conditions of interest for the PI. Special care will be taken to ensure that the model set-up, grid-size, boundary conditions, numerical schemes implemented are consistent between the two codes. 3) A visiting scholar from Politecnico di Milano is expected to join our team in January 2014. The focus of his research will be to assess grid related issues with OpenFOAM. Specifically he will be identifying Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499000 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124000 Justification: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from cfd_enginemodeling
by accounts＠lcrc.anl.gov 02 Sep '13

02 Sep '13

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: Computation Fluid Dynamics Modeling of Diesel Engine Processes Associated funding: DOE – Office of Vehicle Technologies 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 develop predictive nozzle flow, spray, combustion, and turbulence models for compression ignition engine fuels. Project description: The project is divided into three major phases: 1) Cavitation modeling: A two-phase cavitation modeling approach using the homogeneous relaxation method has been developed and implemented in CONVERGE. Extensive validation of the new model will be performed against experimental data available in literature and new data from Advanced photon source at Argonne. 2) Spray Modeling: Traditional Eulerian-Lagrangian spray modeling approaches are hampered by the fact that the results are not grid-independent. Grid-convergent spray modeling approaches will be developed and validated against experimental data from the Engine Combustion Network. The simulations will be performed in a constant volume combustion vessel since it is a more effective crucible for model validation 3) Turbulence Modeling: Traditionally engine simulations have been performed using the Reynolds Average Navier Stokes Equations (RANS) approach. RANS employs filtering in time to derive the governing equations for the mean state. Turbulent interactions over the full range of dynamic scales are averaged to make the calculations affordable for engineering analysis. Only the largest energy containing features in a flow are resolved and no information exists to describe broadband small-scale interactions. Thus, computational requirements for RANS are relatively low and the most affordable. However, case-by-case calibration of models is required, and stochastic processes such as cycle-to-cycle variations cannot be captured in RANS. Large Eddy Simulation (LES) directly resolves the large scale unsteady motions that account for the bulk spatial transportation, while smaller scales of the flow are removed through a filtering operation and treated by using subgrid scale (SGS) models f or reduced computational cost. By resolving the large-scale turbulence, LES can significantly improve the accuracy of flow predictions compared to RANS. A dynamic structure based LES model will be developed and the results will be compared against RANS. The CONVERGE software has been observed to scale well up to 256 processors and full-cycle engine simulations. Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499000 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124000 Justification: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from Multicomp_Nanopart
by accounts＠lcrc.anl.gov 02 Sep '13

02 Sep '13

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sanjubala Sahoo Project Name: Multicomp_Nanopart Division: CSE Project title: Next Generation of Multicomponent Nanocatalysts: Computational Studies Associated funding: Strategic Initiative on Material for Energy (LDRD 2012-123-R1) Other Systems: None Science: The goal of this project is to explore, understand, and characterize, through modeling and simulations, the complex correlations between the size, composition, structure, thermal properties, electronic features, and chemical reactivity of multicomponent nanoparticles. The central aim is to aid the ongoing experimental effort currently underway at CNM and CSE on synthesis of novel heterogeneous - primarily binary and ternary metallic - nanocatalysts with superior activity and selectivity. Among the targeted catalytic transformations are selective hydrogenation of unsaturated hydrocarbons and aldehydes, which are the processes of importance in various chemical technologies including those relevant to novel sources of energy. Project description: The planned computations will explore the structural, energetic, electronic, and catalytic functionality of single and multicomponent (mixed, core-shell, dumbbell-like, and other) transition metal nanoparticles both in gas phase and supported on substrates. Among the targeted nanocatalysts are Pt with deposits of Co, Ni, Fe, and Pd cations (the work on has been initiated already). Our studies will be extended to semi-infinite slabs of different transition metals such as Pt, CoPt3, FePt, FePt3 and others. The candidates for catalytic transformations (these systems will be tested) are the selective hydrogenation of unsaturated aldehydes with and without the vicinity of modifying ligands, such as primary alkylamines, metal cations and others as an additional means of affecting the catalytic functionality. The choices for the transition metal nanocatalysts and catalytic transformations are made based on the planned experimental investigations, some of which are currently undergoing. Within the planned studies, the issues that will be addressed are: 1) Use of size, structure and composition of the nanocatalysts as "knobs" for tuning their activity and selectivity for the hydrogenation of unsaturated aldehydes. In this respect, computations have been partly performed for finite size systems (55-atom elemental and binary cuboctahedral clusters). These studies have been extended to (001) and (111) surfaces of bulk crystal (the calculations for binary alloys are in progress). 2) Use of Fe dopants as modifiers of catalytic functionality of Pt nanocatalysts. Here we plan to explore the effects of increased concentration of Fe (both neutral and cations) dopants on the selectivity and activity. For this purpose some computations have been performed, where the changes in the adsorption energy of the most preferred adsorption conformation of the unsaturated aldehyde on Pt55 nanocatalyst are studied as a function of the location and concentration of Fe impurities. 3) Use of alkylamines, in particular the concentration as a selectivity knob for selective hydrogenation of unsaturated aldehydes. We will address the issue involving the energetics of the amine adsorption and the effects of the amine concentration. 4) Use of simulataneous coverage of the Pt55 nanocatalyst by Fe and amines on the selective hydrogenation of unsaturated aldehydes. 5) Our calculations on DFT-based assignment of infrared (IR) spectra of unsaturated aldehydes have shown an excellent agreement with the measured spectra. Hence, we aim to use the computed and the measured IR spectra as a tool for identification of the actual adsorption conformations of unsaturated aldehydes adsorbed on pure and modifier covered Pt nanocatalyst. The computational studies of the structural, energetic, and electronic structure aspects will be performed using density functional theory. The packages that will be utilized include VASP, NWChem, CP2k and Crystal. Naturally, we will benefit from the efficient scaling of the codes and take advantage of it in order to explore systems with still increasing number of atoms. Thus in our project: 1) The study of the properties of nanocatalysts for different sizes, ranging from a few tens to a few hundreds of atoms, and 2) the effect of different surfaces and composition of the supporting substrates is a priority research program which suits well with the high-performance infrastructure of the Fusion computational resources. Project URL: http://blogs.anl.gov/major_initiatives/materials-for-energy/ Current FY Hours Used: undetermined amount New FY Requested allocation: 920000 Q1: 230000 Q2: 230000 Q3: 230000 Q4: 230000 Justification: The CPU-hours requested is based on the estimates made with VASP on Fusion. It shows that the scaling of VASP was more consistent over large number of processors as (listed below). The test for citral (C10H16O) molecule adsorbed on Pt(111) surface (C10H16O@Pt252) which contains total number of atoms N = 279 have been performed with 32, 64, 80, 96, 128 and 256 processors show a substantial increase in performance with the increase in the number of processors up to about 128 processors. A similar trend is also observed for the scaling trend of NWchem, which is also reported in the following. 1) Scalability of VASP on Fusion as evaluated for the C10H16O supported on Pt(111) surface: Cores Average SCF cycle (s) 32 131.77 64 63.21 80 58.28 96 48.51 128 38.02 256 20.09 2) Scalability of NWChem on Fusion as evaluated by us for the C4H6-Pt14 system (total of 736 basis functions and with charge density fitting): Cores Average SCF cycle (s) 64 19.4 128 12.5 192 10.8 Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from Multicomp_Nanopart
by accounts＠lcrc.anl.gov 02 Sep '13

02 Sep '13

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sanjubala Sahoo Project Name: Multicomp_Nanopart Division: CSE Project title: Next Generation of Multicomponent Nanocatalysts: Computational Studies Associated funding: Strategic Initiative on Material for Energy (LDRD 2012-123-R1) Other Systems: None Science: The goal of this project is to explore, understand, and characterize, through modeling and simulations, the complex correlations between the size, composition, structure, thermal properties, electronic features, and chemical reactivity of multicomponent nanoparticles. The central aim is to aid the ongoing experimental effort currently underway at CNM and CSE on synthesis of novel heterogeneous - primarily binary and ternary metallic - nanocatalysts with superior activity and selectivity. Among the targeted catalytic transformations are selective hydrogenation of unsaturated hydrocarbons and aldehydes, which are the processes of importance in various chemical technologies including those relevant to novel sources of energy. Project description: The planned computations will explore the structural, energetic, electronic, and catalytic functionality of single and multicomponent (mixed, core-shell, dumbbell-like, and other) transition metal nanoparticles both in gas phase and supported on substrates. Among the targeted nanocatalysts are Pt with deposits of Co, Ni, Fe, and Pd cations (the work on has been initiated already). Our studies will be extended to semi-infinite slabs of different transition metals such as Pt, CoPt3, FePt, FePt3 and others. The candidates for catalytic transformations (these systems will be tested) are the selective hydrogenation of unsaturated aldehydes with and without the vicinity of modifying ligands, such as primary alkylamines, metal cations and others as an additional means of affecting the catalytic functionality. The choices for the transition metal nanocatalysts and catalytic transformations are made based on the planned experimental investigations, some of which are currently undergoing. Within the planned studies, the issues that will be addressed are: 1) Use of size, structure and composition of the nanocatalysts as "knobs" for tuning their activity and selectivity for the hydrogenation of unsaturated aldehydes. In this respect, computations have been partly performed for finite size systems (55-atom elemental and binary cuboctahedral clusters). These studies have been extended to (001) and (111) surfaces of bulk crystal (the calculations for binary alloys are in progress). 2) Use of Fe dopants as modifiers of catalytic functionality of Pt nanocatalysts. Here we plan to explore the effects of increased concentration of Fe (both neutral and cations) dopants on the selectivity and activity. For this purpose some computations have been performed, where the changes in the adsorption energy of the most preferred adsorption conformation of the unsaturated aldehyde on Pt55 nanocatalyst are studied as a function of the location and concentration of Fe impurities. 3) Use of alkylamines, in particular the concentration as a selectivity knob for selective hydrogenation of unsaturated aldehydes. We will address the issue involving the energetics of the amine adsorption and the effects of the amine concentration. 4) Use of simulataneous coverage of the Pt55 nanocatalyst by Fe and amines on the selective hydrogenation of unsaturated aldehydes. 5) Our calculations on DFT-based assignment of infrared (IR) spectra of unsaturated aldehydes have shown an excellent agreement with the measured spectra. Hence, we aim to use the computed and the measured IR spectra as a tool for identification of the actual adsorption conformations of unsaturated aldehydes adsorbed on pure and modifier covered Pt nanocatalyst. The computational studies of the structural, energetic, and electronic structure aspects will be performed using density functional theory. The packages that will be utilized include VASP, NWChem, CP2k and Crystal. Naturally, we will benefit from the efficient scaling of the codes and take advantage of it in order to explore systems with still increasing number of atoms. Thus in our project: 1) The study of the properties of nanocatalysts for different sizes, ranging from a few tens to a few hundreds of atoms, and 2) the effect of different surfaces and composition of the supporting substrates is a priority research program which suits well with the high-performance infrastructure of the Fusion computational resources. Project URL: http://blogs.anl.gov/major_initiatives/materials-for-energy/ Current FY Hours Used: undetermined amount New FY Requested allocation: 920000 Q1: 230000 Q2: 230000 Q3: 230000 Q4: 230000 Justification: The CPU-hours requested is based on the estimates made with VASP on Fusion. It shows that the scaling of VASP was more consistent over large number of processors as (listed below). The test for citral (C10H16O) molecule adsorbed on Pt(111) surface (C10H16O@Pt252) which contains total number of atoms N = 279 have been performed with 32, 64, 80, 96, 128 and 256 processors show a substantial increase in performance with the increase in the number of processors up to about 128 processors. A similar trend is also observed for the scaling trend of NWchem, which is also reported in the following. 1) Scalability of VASP on Fusion as evaluated for the C10H16O supported on Pt(111) surface: Cores Average SCF cycle (s) 32 131.77 64 63.21 80 58.28 96 48.51 128 38.02 256 20.09 2) Scalability of NWChem on Fusion as evaluated by us for the C4H6-Pt14 system (total of 736 basis functions and with charge density fitting): Cores Average SCF cycle (s) 64 19.4 128 12.5 192 10.8 Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request from Nek5000
by accounts＠lcrc.anl.gov 02 Sep '13

02 Sep '13

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Shashi Aithal Project Name: Nek5000 Division: MCS Project title: Scalable CFD Algorithms Associated funding: Applied Math Research Program, Nuclear Energy Advanced Modeling and Simulation Other Systems: ALCF Intrepid (BG/P), 128-core Linux cluster, Cosmea Science: Our mission is to develop and deploy scalable algorithms for simulation-based science applications that rely on numerical solution of partial differential equations. Our primary vehicle for algorithm development is the fluid/thermal simulation code, Nek5000, and its off-shoots, NekCEM (for computational electromagnetics) and NekLBM (for lattice Boltzmann methods). There are approximately 30 research groups worldwide currently using Nek5000. We use Nek5000---and the science applications brought to us through our user community---as vehicles for the development and test of new numerical algorithms that include stabilized high-order methods, scalable linear solvers, advanced timestepping methods, and so forth. We emphasize that these algorithms cannot be developed in isolation from applications, as many of the relevant issues do not arise at small scale or in simple model problems devoid of complex physics and/or geometry. Thus, to address algorithmic issues at the forefront of science-based simulation we require a code that is capable of solving problems _at_scale_ and that is sufficiently flexible to allow adaptation to new physics. Project description: Nek5000 is a petascale fluid/thermal simulation code used for a host of applications including reactor thermal hydraulics, combustion, MHD, oceanography, spatiotemporal chaos, and vascular flow modeling. Nek5000 is a grid-based PDE (partial differential equation) solver in three space dimensions and time. The code has long been at the forefront of high-order methods and scalable algorithms. It was one of the first comprehensive software tools developed for distributed memory parallel platforms. It pioneered the development of high-order discretizations that, because of their ability to accurately capture interactions over a broad range of scales, are now deemed an essential ingredient of petascale simulation science and that are being adapted across virtually all disciplines (e.g., fusion, aeronautics, biofluids and geophysics). We note that we have access to a dedicated 128-core linux cluster (under a nuclear engineering project) and to resources on BG/P through INCITE and discretionary allocations. This request is to address mid-range capabilities -- particularly for those applications that would not fit on the 128-core cluster as discussed below. Our goal is to use Fusion to test the performance of mid-size problems (with 10,000 to 100000) elements with various compilers and compiler options. We also intend to set up a suite of large problems to ensure that various builds are working correctly. We also intend to run production cases for problems in nuclear engineering and conjugate heat-transfer. This year we intend to use the uRANS capability to run several large element geometries of interest to problems in nuclear engineering. These runs typically need about 100-150K core-hours per case. We aim to study 4-6 such cases with the allocation this year. Project URL: http://www.mcs.anl.gov/~fischer/sem1b Current FY Hours Used: undetermined amount New FY Requested allocation: 600000 Q1: 150000 Q2: 150000 Q3: 150000 Q4: 150000 Justification: We have demonstrated > 80% parallel efficiency on BG/P (strong scaling) out to P=131,072 processors, using only 7300 points/processor at the largest scale. Similarly, uRANS simulations on Blues show good strong scaling (about 80% parallel efficiency) up to 4000 cores. This parallel efficiency has been noted for at least 4 test case we intend to investigate in FY2014. Thank You, The LCRC Accounts System

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New LCRC report submitted for anl-dcc
by support＠lcrc.anl.gov 31 Aug '13

31 Aug '13

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2013/?project=anl-dcc

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New LCRC report submitted for ESMF
by support＠lcrc.anl.gov 31 Aug '13

31 Aug '13

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2013/?project=ESMF

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