February 2015 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 16 Feb '15

16 Feb '15

Hello, A change in allocation has been requested: Requester: verdicm (Marco Verdicchio) Project: LowF_VRC-TST Title: Low frequencies modes coupling in Variable Reaction Coordinate TST Description: - Computational methods: We intend to use VRC-TST theory to study the effect of coupled low frequencies motions on EJ-resolved, microcanonical and canonical kinetic constants for several radical-radical association reactions. The central focus of VRC-TST is the evaluation of the reactive flux through an arbitrary dividing surface for several temperatures. In particular a multifaceted dividing surface approach, which allow for the incorporation of multiple dividing surfaces for each binding site, will be adopted. This scheme allows high flexibility on the dividing surface shape and the possibility to take into account additional reaction pathways (i.e. H atom abstraction). Unfortunately the computational cost of each kinetic calculation increases with the number of considered dividing surfaces. A variational minimization of the reactive flux is then performed with respect to both the location of the pivot points and the distances between them. The previous allocation let us to investigate the low-frequencies effect on the rate constants for several systems: - CH3 + H - CH3 + CH3 - CH2CH3 + H - CH2CH3 + CH3 - H + CH2OH with excellent results. The Blues machine has been found to be of great help for this type of studies allowing us to use a large number of processors (128 cpu for an average of 24h per job) and speed up considerably our calculations. In this second stage of the project, we would like to move our attention to different systems like: - CH3 + CH2OH - H + CH2OH These systems, in fact, have been already investigated within the previous allocation, but the complexity of their potential energy surface require additional work in order to work out an accurate rate constant (the low-freq effect has a strong dependence on the potential energy surface). Moreover the extension of this method to oxygenated systems: - O2 + CH3 - O2 + CH2CH3 requires the use of high level ab initio calculations (because of the presence of the O2 molecule) which are highly computationally demanding. - Technical details: Kinetic calculations will be performed using the VRC-TST method as implemented in the computer code VaReCoF (Y. Georgievskii, S.J. Klippenstein, VaReCoF, Sandia National Laboratories and Argonne National Laboratory, 2006). The code makes use of the MOLPRO or GAUSSIAN quantum chemistry software for on-the-fly evaluation of the potential energy. A Python interface to the code has been implemented for the management of the input files (reference energy evaluation, pivot points positions, etc.), for the generation of the input different structures ([Phi,Chi] grid of points) and for results post processing. The code does not require large amount of memory (less than 1GB) and works very efficiently on parallel architectures. The code makes use of MPI and shows a speed-up efficiency of about 60% for up to 96 CPU’s (test performed on a 8 cpu/cores AMD Operton 2354 machine). Improvement is expected with better CPUs and fastest internode connections. - Expected number of project members: 3 Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: Additional calculations are required in order to confirm the fitting procedure we are developing. 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 13 Feb '15

13 Feb '15

Hello, A change in allocation has been requested: Requester: ssom (Sibendu Som) Project: spray-modeling Title: Development of a near nozzle spray modeling approach Description: The project is divided into 5 major tasks to be performed in 3 years in collaboration with Convergent Science Inc.: Task 1: Development and validation of a nozzle flow model to account of transient effects such as needle movement, needle off-axis motion, rail pressure fluctuations etc. Task 2: Further advancement of KH-ACT (Kelvin Helmholtz – Aerodynamic Cavitation Turbulence) primary breakup model to calculate more accurately relevant length and time-scales for the cavitation, turbulence, and aerodynamically induced breakup processes. Task 3: In the past nozzle flow and spray simulations have been statically coupled. A dynamic coupling approach will be developed so that the nozzle flow simulations can influence the spray development and vice versa. This is quite complicated since the length and time scales associated with nozzle flow processes are significantly different from spray processes. Task 4: An one equation non-viscosity dynamic structure model large eddy simulation (LES) based turbulence modeling approach will be implemented in CONVERGE. Grid-convergence on critical spray parameters will be evaluated with the implemented LES models. Task 5: Implementation of an Eulerian-Lagrangian spray model: While dynamic coupling of the nozzle flow and KH-ACT models will enhance the accuracy of spray simulations, a transition between the Eulerian and Lagrangian phases must take place at the nozzle exit with this approach. Moving the transition point downstream allows for a more natural bridge between the coupled simulations as the liquid fuel is modeled in an Eulerian framework on both sides of the nozzle exit. A specific challenge of this task is developing an algorithm to convert the Eulerian liquid to Lagrangian parcels outside of the dense spray region. Current: undetermined amount Justification: Requested: 150000 A specific reason has been given: Several of our large cases crashed as we were developing and testing a new model. More core hours will help us finish our paper deadlines for ILASS and ASME. 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 Request: chemexp
by John Valdes 11 Feb '15

11 Feb '15

Approve 40K for Q2, same metadata as glassforms John On Mon, Feb 09, 2015 at 04:04:39PM -0600, 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: Peter Zapol > Applicant's institution: ANL > Applicant's division: MSD > Project Name: chemexp > Project title: Chemical Expansion in Perovskites > Associated funding: DOE BES > Other Systems: none > Science: The solid oxide fuel cell (SOFC) presents a highly attractive energy conversion option besides the conventional energies as a clean and efficient energy conversion technology. However, the high operating temperature limits its commercial applications. The LaxSr1-xCoyFe1-yO3-delta (LSCF) displaying mixed ionic electronic conductivity serves as a promising cathode material for intermediate-temperature SOFCs. For the LSCF perovskite materials, the oxygen stoichiometry plays a critical role in the materials performance characteristics. Recently experiments showed that the oxygen stoichiometry can be tuned by applying electrical potentials across the LSCF/YSZ (yttria-stabilized zirconia) heterostructures. However, the large change in the oxygen vacancies leads to a significant dilation or contraction of the lattice known as chemical expansion. This phenomenon of lattice change with the applied voltage is also reported in La0.8Sr0.2CoO3-delta (LSCO) mater > ials. Understanding the lattice changes with the bias voltage is critical because the large stresses induced by the changing lattice may lead to failure operation of the SOFC. To the best of our knowledge, there is no good explanation on the lattice changes with the applied voltage yet. Collaborating with the experimentalists at Argonne, we will carry out a series of researches to compare and explain the experiment results. > > Project description: Part of our work is employing density functional theory to explore the lattice changes with the oxygen stoichiometry and the oxygen vacancy migration across the LSCF/YSZ interface and in the bulk LSCF. The projector augmented plane-wave method as implemented in the Vienna ab initio simulation package (VASP) will be employed to find the optimized structure of each oxygen vacancy configuration. VASP is a well validated code which is installed at LCRC and is widely used for this type of calculations with good performance. We will use the climbing image nudged elastic band method (NEB)to do research on the oxygen vacancy migration. We have done some test calculations on system with 40 atoms to find the optimized structures using 32 cores. The calculation works very well, as expected. We plan to do calculations of different oxygen vacancy concentrations corresponding to deviation from formal oxygen stoichiometry of 3 by 0.075, 0.125, 0.25, 0.375, 0.5. > For each configuration, we need several calculations to find the optimized ionic positions at fixed in-plane lattice constant. In each calculation, we need about 15 hours of run time when using 32 cores. For the oxygen vacancy migration, each NEB calculation is about 20 hours using 32 cores. We need to calculate about 5 NEB points, 10 pathways for the different 5 oxygen vacancy concentrations. Therefore, expected time estimate for structural optimizations is (8 cores/node * 4 nodes * 15 hours of run time * 50 different runs) 24,000 core-hours and for NEB calculations is (8 cores/node * 4 nodes * 20 hours of run time * 250 different runs)=160,000 core-hours.We also want to do some tests on larger system sizes, which adds about 15,000 core hours. > The total time requested is about 200,000 core hours. There will be two to three members in the project. > > Industry partnership: none > Project URL: > Requested allocation: 200000 > Q1: 0 > Q2: 40000 > Q3: 80000 > Q4: 80000 > Justification: > Storage requirements: default storage allocation is sufficient > > > 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)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Request: QCP_VRTX
by John Valdes 11 Feb '15

11 Feb '15

Approve for 150K for Q2; same metadata as DW_SC. John On Thu, Feb 05, 2015 at 04:17:46PM -0600, 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: Vivek Mishra > Applicant's institution: ANL > Applicant's division: MSD > Project Name: QCP_VRTX > Project title: Structure of an isolated vortex near a quantum critical point > Associated funding: Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the US DOE, Office of Science. > Other Systems: none > Science: Quantum critical point is a hallmark of many unconventional superconductors. Recent advances in high resolution imaging techniques have provided signatures of competing orders in the superconducting vortices. A profound understanding of these competing orders in not only important from pure science's point of view, but also for applications. We use a semiclassical Eilenberger method to study this problem, which is numerically cheaper than other methods and also allows to calculate experimental observables. > Project description: We study the structure of an isolated superconducting vortex near a quantum critical point. Our results will have a very broad impact. > We extend the well established Eilenberger method for competing orders. We need to solve transport like equations for correlation function. I have developed and tested the code. Our preliminary results are very encouraging. Now we want calculate the local density of states near a vortex, which can be directly imaged using tunnelling spectroscopy. Technically, we will be solving a set of 32 coupled partial differential equations on a grid. Our code uses open mpi and uses some standard libraries to solve the differential equations. > Industry partnership: none > Project URL: > Requested allocation: 480000 > Q1: 5000 > Q2: 220000 > Q3: 250000 > Q4: 5000 > Justification: > Storage requirements: > > > 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)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Request: Phonons_CuO2
by John Valdes 11 Feb '15

11 Feb '15

Approve for 150K for Q2; same metadata as DW_SC. John On Thu, Feb 05, 2015 at 03:15:33PM -0600, 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: Vivek Mishra > Applicant's institution: ANL > Applicant's division: MSD > Project Name: Phonons_CuO2 > Project title: Phonon anomalies in the high temperature superconductors > Associated funding: Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the US DOE, Office of Science. > Other Systems: none > Science: Role of phonons as a pairing glue for cooper pairs was ruled out in the early cuprate days. However, > a series of recent experiments have found anomalies in some of the phonon modes involving Oxygen atoms. The new experiments indicate very strong electron phonon coupling in these systems. Motivated by these new experimental findings, we reinvestigate the effect of phonon in the normal state properties of the cuprates. > Project description: We use standard many body techniques and calculate the electron phonon matrix elements. Using the microscopically calculated electron-phonon interaction we use full Brillouin zone Eliashberg formalism to find the dominant instabilities in the normal state. We plan to use experimental data in the later stage of this project to get a better understanding of these systems. From the technical point of view, it involve solving a four dimensional integral equation, which can be mapped to an eigenvalue problem. We have developed a very efficient code to handle large scale eigenvalue problem. Most of the jobs will be parallel in nature and later we intend to convert the cpu jobs into gpu jobes, which will allow us to handle experimentally relevant more realistic models. > Industry partnership: none > Project URL: > Requested allocation: 480000 > Q1: 5000 > Q2: 220000 > Q3: 250000 > Q4: 5000 > Justification: > Storage requirements: > > > 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)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Request: chemexp
by accounts＠lcrc.anl.gov 09 Feb '15

09 Feb '15

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: Peter Zapol Applicant's institution: ANL Applicant's division: MSD Project Name: chemexp Project title: Chemical Expansion in Perovskites Associated funding: DOE BES Other Systems: none Science: The solid oxide fuel cell (SOFC) presents a highly attractive energy conversion option besides the conventional energies as a clean and efficient energy conversion technology. However, the high operating temperature limits its commercial applications. The LaxSr1-xCoyFe1-yO3-delta (LSCF) displaying mixed ionic electronic conductivity serves as a promising cathode material for intermediate-temperature SOFCs. For the LSCF perovskite materials, the oxygen stoichiometry plays a critical role in the materials performance characteristics. Recently experiments showed that the oxygen stoichiometry can be tuned by applying electrical potentials across the LSCF/YSZ (yttria-stabilized zirconia) heterostructures. However, the large change in the oxygen vacancies leads to a significant dilation or contraction of the lattice known as chemical expansion. This phenomenon of lattice change with the applied voltage is also reported in La0.8Sr0.2CoO3-delta (LSCO) mater ials. Understanding the lattice changes with the bias voltage is critical because the large stresses induced by the changing lattice may lead to failure operation of the SOFC. To the best of our knowledge, there is no good explanation on the lattice changes with the applied voltage yet. Collaborating with the experimentalists at Argonne, we will carry out a series of researches to compare and explain the experiment results. Project description: Part of our work is employing density functional theory to explore the lattice changes with the oxygen stoichiometry and the oxygen vacancy migration across the LSCF/YSZ interface and in the bulk LSCF. The projector augmented plane-wave method as implemented in the Vienna ab initio simulation package (VASP) will be employed to find the optimized structure of each oxygen vacancy configuration. VASP is a well validated code which is installed at LCRC and is widely used for this type of calculations with good performance. We will use the climbing image nudged elastic band method (NEB)to do research on the oxygen vacancy migration. We have done some test calculations on system with 40 atoms to find the optimized structures using 32 cores. The calculation works very well, as expected. We plan to do calculations of different oxygen vacancy concentrations corresponding to deviation from formal oxygen stoichiometry of 3 by 0.075, 0.125, 0.25, 0.375, 0.5. For each configuration, we need several calculations to find the optimized ionic positions at fixed in-plane lattice constant. In each calculation, we need about 15 hours of run time when using 32 cores. For the oxygen vacancy migration, each NEB calculation is about 20 hours using 32 cores. We need to calculate about 5 NEB points, 10 pathways for the different 5 oxygen vacancy concentrations. Therefore, expected time estimate for structural optimizations is (8 cores/node * 4 nodes * 15 hours of run time * 50 different runs) 24,000 core-hours and for NEB calculations is (8 cores/node * 4 nodes * 20 hours of run time * 250 different runs)=160,000 core-hours.We also want to do some tests on larger system sizes, which adds about 15,000 core hours. The total time requested is about 200,000 core hours. There will be two to three members in the project. Industry partnership: none Project URL: Requested allocation: 200000 Q1: 0 Q2: 40000 Q3: 80000 Q4: 80000 Justification: Storage requirements: default storage allocation is sufficient 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 Request: QCP_VRTX
by accounts＠lcrc.anl.gov 05 Feb '15

05 Feb '15

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: Vivek Mishra Applicant's institution: ANL Applicant's division: MSD Project Name: QCP_VRTX Project title: Structure of an isolated vortex near a quantum critical point Associated funding: Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the US DOE, Office of Science. Other Systems: none Science: Quantum critical point is a hallmark of many unconventional superconductors. Recent advances in high resolution imaging techniques have provided signatures of competing orders in the superconducting vortices. A profound understanding of these competing orders in not only important from pure science's point of view, but also for applications. We use a semiclassical Eilenberger method to study this problem, which is numerically cheaper than other methods and also allows to calculate experimental observables. Project description: We study the structure of an isolated superconducting vortex near a quantum critical point. Our results will have a very broad impact. We extend the well established Eilenberger method for competing orders. We need to solve transport like equations for correlation function. I have developed and tested the code. Our preliminary results are very encouraging. Now we want calculate the local density of states near a vortex, which can be directly imaged using tunnelling spectroscopy. Technically, we will be solving a set of 32 coupled partial differential equations on a grid. Our code uses open mpi and uses some standard libraries to solve the differential equations. Industry partnership: none Project URL: Requested allocation: 480000 Q1: 5000 Q2: 220000 Q3: 250000 Q4: 5000 Justification: Storage requirements: 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 Request: Phonons_CuO2
by accounts＠lcrc.anl.gov 05 Feb '15

05 Feb '15

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: Vivek Mishra Applicant's institution: ANL Applicant's division: MSD Project Name: Phonons_CuO2 Project title: Phonon anomalies in the high temperature superconductors Associated funding: Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the US DOE, Office of Science. Other Systems: none Science: Role of phonons as a pairing glue for cooper pairs was ruled out in the early cuprate days. However, a series of recent experiments have found anomalies in some of the phonon modes involving Oxygen atoms. The new experiments indicate very strong electron phonon coupling in these systems. Motivated by these new experimental findings, we reinvestigate the effect of phonon in the normal state properties of the cuprates. Project description: We use standard many body techniques and calculate the electron phonon matrix elements. Using the microscopically calculated electron-phonon interaction we use full Brillouin zone Eliashberg formalism to find the dominant instabilities in the normal state. We plan to use experimental data in the later stage of this project to get a better understanding of these systems. From the technical point of view, it involve solving a four dimensional integral equation, which can be mapped to an eigenvalue problem. We have developed a very efficient code to handle large scale eigenvalue problem. Most of the jobs will be parallel in nature and later we intend to convert the cpu jobs into gpu jobes, which will allow us to handle experimentally relevant more realistic models. Industry partnership: none Project URL: Requested allocation: 480000 Q1: 5000 Q2: 220000 Q3: 250000 Q4: 5000 Justification: Storage requirements: 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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