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

[LCRC Accounts] Yearly Allocation Request for COMPASSOPT
by accounts＠lcrc.anl.gov 27 Aug '15

27 Aug '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Jeff Larson Project Name: COMPASSOPT Division: MCS Project title: Numerical Optimization of the Synergia2 particle accelerator simulations Associated funding: Office of Science — High Energy Physics and Advanced Scientific Computing Research Other Systems: MCS compute nodes (The project also has a 2014 INCITE allocation) Science: Particle accelerators are critical to scientific discovery, both nationally and worldwide. The development and optimization of accelerators are essential for advancing our understanding of the fundamental properties of matter, energy, space and time. As a part of the ComPASS project, state-of-the-art particle accelerator simulators have been developed. Project description: We will continue to benchmark and test recently implemented multi-scale, multi-start derivative-free optimization routines on Synergia2 particle accelerator simulations in order to direct the design of future accelerators. The software that we will require is python (including the latest version of mpi4py), mpich2, and libraries called by Synergia2 (e.g., BOOST, HDF5). Our optimization routine employs an asynchronous master/slave paradigm. Initial runs of our code on desktop computers have shown promising speed-up times through the range of slaves we will be using on Fusion. Doubling slaves results in a 49%-50% decrease in computational time. Still, much of the performance will depend on how efficient Synergia2 uses the resources provided to it. ComPASS codes obtain good scalability and parallel performance efficiency to several tens of thousands of processors. There will be two project members, Jeffrey Larson and Stefan Wild. We expect to need a much la rger allocation of compute hours starting in upcoming years, but this allocation will allow us to continue scalability studies of our optimization methods. Industry partnership: Project URL: http://compass.fnal.gov Current FY Hours Used: undetermined amount New FY Requested allocation: 48000 Q1: 12000 Q2: 12000 Q3: 12000 Q4: 12000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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New LCRC report submitted for COMPASSOPT
by support＠lcrc.anl.gov 27 Aug '15

27 Aug '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=COMPASSOPT

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[LCRC Accounts] Yearly Allocation Request for cdft
by accounts＠lcrc.anl.gov 26 Aug '15

26 Aug '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Pengwei Zhao Project Name: cdft Division: PHY Project title: Covariant density functional theory for nuclei under extreme conditions Associated funding: DOE Office of Nuclear Physics Other Systems: Science: This project uses Covariant Density Functional Theory [CDFT] to compute nuclear ground-state and excited-state energies, radii, electromagnetic transitions, etc. Our goal is a description of the structure of nuclei under extreme conditions, e.g., extreme spin and/or isospin. This research places strong emphasis on the explanation of the data from existing facilities, e.g, ATLAS at Argonne and on planning for and anticipating the output of future facilities; such as FRIB at Michigan. Project description: This project uses Covariant Density Functional Theory [CDFT] to compute nuclear ground-state and excited-state energies, radii, electromagnetic transitions, etc. Our goal is a description of the structure of nuclei under extreme conditions, e.g., extreme spin and/or isospin. This research places strong emphasis on supporting the experiments at the existing facilities, e.g, ATLAS at Argonne and on planning for and anticipating the output of future facilities; such as FRIB at Michigan state University. a) Multi-chirality. We intend to develop the 3D cranking covariant density functional theory to study multi-chiral bands in the high-spin excited states. This research supports the experiments at ATLAS. We expect to use 30000 core hours for this work. b) Impact of pairing correlations. We will study the pairing correlation effects on the orientation of the nuclear spin in rapidly rotating nuclei. This research supports the experiments at ATLAS. We expect to use 30000 core hours for this work. c) Exotic deformation. We will search for the exotic deformation in light nuclei with extremely high spin and isospin. This research supports the experiments at MSU and also RIKEN. We expect to use 20000 core hours for this work. d) Low-lying excited states. We will study the low-lying excited states for nuclei towards the neutron drip line with beyond density functional methods. We expect to use 50000 core hours for this work. e) Tidal wave. We will study the exotic excitations of the tidal wave form. This research supports the experiments at ATLAS. We expect to use 30000 core hours for this work. We use MPI for the programs of covariant density functional theory. Some calculations in this project have already been started on Argonne's computers. From the former experience, the programs work very efficiently on parallel processors. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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New LCRC report submitted for Nek5000
by support＠lcrc.anl.gov 25 Aug '15

25 Aug '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=Nek5000

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New LCRC report submitted for gm_gasexchange
by support＠lcrc.anl.gov 25 Aug '15

25 Aug '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=gm_gasexchange

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New LCRC report submitted for spray-modeling
by support＠lcrc.anl.gov 25 Aug '15

25 Aug '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=spray-modeling

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New LCRC report submitted for SprayFlame-LES
by support＠lcrc.anl.gov 25 Aug '15

25 Aug '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=SprayFlame-LES

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[LCRC Accounts] Project Request: AWA-beam-dynamics
by accounts＠lcrc.anl.gov 24 Aug '15

24 Aug '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: John Power Applicant's institution: ANL Applicant's division: HEP Project Name: AWA-beam-dynamics Project title: High Accuracy Beam Dynamic Simulations Associated funding: Other Systems: Science: This project uses OPAL, a tool for charged-particle optics in accelerator structures and beam lines. In particular, we will use OPAL-T which can be used to model beam lines, linacs, rf-photo injectors and complete XFEL’s excluding the undulator. Realistic 3D beam dynamics simulations are used so that effects of couplers, vacuum pumping chambers, and other asymmetric features can be modeled. Project description: We intend to use this model to study the 3D effects of various asymmetric beamline components that cannot be accurately modeled in the usual 2D codes. Unlike 2-dimensional codes, OPAL is not restricted in the kind of geometry it can model. It is therefore possible to consider arbitrary shapes and their inclusion in beam dynamics and particle tracking calculations. Further, we plan to develop OPAL-T beyond its current capabilities to include realistic wakefield effects. Current wakefield effects are calculated with the rigid bunch approximation which is valid when the wakefield is weak and the beam is rigid. In the case of the Argonne Wakefield Accelerator (AWA) this assumption is not valid since the wakefield is very strong and the beam energy is low. The OPAL codes work very efficiently on parallel processors. It uses MPI and has demonstrated good speed-up efficiencies for over 1000 CPU's on the Cray XT5 at the Swiss Center for Scientific Computing. Industry partnership: Project URL: Requested allocation: 50000 Q1: 0 Q2: 0 Q3: 0 Q4: 50000 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] Yearly Allocation Request for udmh_pyrolysis
by accounts＠lcrc.anl.gov 24 Aug '15

24 Aug '15

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Alexander Landera Project Name: udmh_pyrolysis Division: CSE Project title: Pyrolysis of UDMH and other propellants Associated funding: DOE-BSE and Army Research Office (ARO) Other Systems: linus.tcg.anl.gov pople.tcg.anl.gov Science: The Science objectives for this project is to investigate the long range interactions involved in the pyrolysis of UDMH and other similar propellants. This includes roaming reactions, which involves the partial dissociation of a fragment along with long range relative fragment reorientation, and finally abstraction by one of the fragments. This will aid in understanding the complicated dynamics involved in the pyrolysis of propellants containing heteratoms, such as nitrogen and oxygen. Project description: At this point, we have successfully finished the investigation of UDMH as it pertains to relevant roaming mechanisms, and calculating total (pressure and temperature dependent) rate constants. Our study revealed that a significant fraction of the products formed come from a roaming mechanism. Roaming is a recently discovered mechanism by which rather than a molecule dissociating into two radicals, it dissociates in such a way as to produce to closed shell molecules instead. It has profound influences on combustion mechanisms, and has been observed in all kinds of medium from combustion, astrochemistry, and even the condensed phase. Now that the UDMH project has been wrapped up, we are now moving on to study a related molecule (methylnitroamine) with the formula (CH3NHNO2). While related to UDMH, it has the significant difference of having both oxygen and nitrogen atoms. We anticipate that dissociation reactions will depend highly on the long range interactions between dissociation fragments. A close examination of the long range Potential Energy Surface(PES) will be required in order to calculate total rate constants and obtain accurate branching ratios. The extra allocation I am asking for will go towards understanding the chemistry involved in this reaction. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 Justification: Storage requirements: 1 TB of space will be more than sufficient. Thank You, The LCRC Accounts System

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New LCRC report submitted for Denso_simulations
by support＠lcrc.anl.gov 24 Aug '15

24 Aug '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=Denso_simulat…

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