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

New LCRC report submitted for perfopt
by support＠lcrc.anl.gov 29 Oct '12

29 Oct '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=perfopt

1 0

New LCRC report submitted for perfopt
by support＠lcrc.anl.gov 29 Oct '12

29 Oct '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=perfopt

1 0

New LCRC report submitted for 1atomCat
by support＠lcrc.anl.gov 22 Oct '12

22 Oct '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=1atomCat

1 0

Re: [allocations-admins] [LCRC Accounts] Yearly Allocation Request from Nek5000
by Bair, Raymond A. 19 Oct '12

19 Oct '12

Looks good to me. Ray On Oct 19, 2012, at 8:15 PM, <accounts(a)lcrc.anl.gov> wrote: 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 interacations 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 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. 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. Project URL: http://www.mcs.anl.gov/~fischer/sem1b Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 Justification: 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

1 0

[LCRC Accounts] Yearly Allocation Request from Nek5000
by accounts＠lcrc.anl.gov 19 Oct '12

19 Oct '12

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 interacations 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 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. 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. Project URL: http://www.mcs.anl.gov/~fischer/sem1b Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 Justification: Thank You, The LCRC Accounts System

1 0

Re: [allocations-admins] [LCRC Accounts] Project Request: nano-soft-assembly
by John Valdes 17 Oct '12

17 Oct '12

On Wed, Oct 10, 2012 at 11:57:43AM -0500, Bair, Raymond A. wrote: > This is the LCRC project for a new strategic LDRD project that I am part > of (PSE funding). I've created this project now. > I also submitted an account request for Juan de Pablo (depablo). Could you ask him to request an account? That way, he'll know his password (which he'll need in order to upload an SSH key and to manage his account via the Accounts website) and will be able to enter a security question and answer. He simply needs to complete the web form at: https://accounts.lcrc.anl.gov/request.php John

1 0

Re: [allocations-admins] Project Request: nano-soft-assembly
by Bair, Raymond A. 16 Oct '12

16 Oct '12

Please create this project, our collaborator is very anxious. Thanks, Ray On 10/10/12 11:57 AM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: >This is the LCRC project for a new strategic LDRD project that I am part >of (PSE funding). > >I also submitted an account request for Juan de Pablo (depablo). He was >hired into the joint Institute for Molecular Engineering. His UC >appointment is done and the ANL one is in progress. When I requested >Juan's account I lazily put it in the support project, but it really needs >to be in the soft-nano-assembly project. > >Ray > >----------------------------------------- >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 > > > > > >On 10/10/12 9:39 AM, "accounts(a)lcrc.anl.gov" <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: Ray Bair >>Applicant's institution: ANL >> Applicant's division: CLS >> Project Name: nano-soft-assembly >> Project title: Modeling Self Assembly in Nanostructured Soft >>Materials >> Associated funding: PSE Strategic LDRD (FY2012-14) >> Other Systems: ALCF Discretionary Project >> Science: Polymeric and liquid crystal self-assembly have >>benefited considerably from theory and simulation; however, metastable, >>non-equilibrium morphologies, which are particularly relevant for >>applications in energy research, present new challenges. For example, the >>morphologies that arise on patterned substrates often represent >>non-equilibrium states, where the structure reflects the process of >>assembly. Available theoretical and computational approaches for >>description of dynamics and eventual end states in directed assembly >>processes with entangled polymer blends, block polymers, and liquid >>crystalline systems are simply inadequate. We are developing a >>fundamental understanding of structure and dynamics during directed >>self-assembly in nanostructured, macromolecular and liquid crystalline >>materials through the concerted use of theory and simulations, tightly >>coupled to experimental validation. >> >> Project description: Our work targets the molecular and mesoscale >>regimes, with resolution ranging from 1 nm to several m, where structured >>morphologies emerge from a balance of entropic forces, enthalpic forces, >>and interfacial interactions with the environment. Specifically, we will >>be developing and testing Theoretically Informed Coarse Grained (TICG) >>simulation strategies for study of emergent structures and dynamics in >>structured polymers, liquid crystals, and hybrid organic-inorganic >>composites. This includes advanced-sampling simulation algorithms for >>atomistic or particle-based TICG simulations of nanostructured >>self-assembling materials and complex fluids. >>The algorithms and code will take advantage of parallel computing >>capabilities at both LCRC and ALCF. The proposed theoretical and >>computational formalism will be capable of describing dynamic processes. >>It will offer a number of attractive features, including the ability to >>describe large, fully three-dimensional realizations of the materials of >>interest and their dynamics while incorporating entanglements, >>hydrodynamic effects, and thermal fluctuations, and it will serve as a >>screening and design tool that will allow users to focus on promising >>materials combinations, and to interpret large amounts of high throughput >>data efficiently. >> >> >> Project URL: >> Requested allocation: 300000 >> Q1: 75000 >> Q2: 75000 >> Q3: 75000 >> Q4: 75000 >> 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 > >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lists.lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0

New LCRC report submitted for Cat_Biomass
by support＠lcrc.anl.gov 16 Oct '12

16 Oct '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=Cat_Biomass

1 0

New LCRC report submitted for Cat_Biomass
by support＠lcrc.anl.gov 16 Oct '12

16 Oct '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=Cat_Biomass

1 0

Re: [allocations-admins] [LCRC Accounts] Yearly Allocation Request from MRSA
by Bair, Raymond A. 15 Oct '12

15 Oct '12

The report is in, so this allocation can be approved. Ray ----- On 10/12/12 12:56 PM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: >Hello, > >A yearly allocation for the LCRC cluster has been requested with the >following updated information: > >Submitter/PI: Mike North >Project Name: MRSA >Division: DIS >Project title: Agent-based Modeling of Methicillin-Resistant >Staphylococcus Aureus Epidemiology >Associated funding: NIH >Other Systems: >Science: This project is developing an agent-based model of the spread >of methicillin-resistant Staphylococcus aureus throughout Cook County. >Each agent represents a person in a synthetic population. The scientific >objective is to better understand the epidemiology of the disease >transmission. >Project description: This is a collaborative National Institutes of >Health-funded project being jointly completed with researchers at the >University of Chicago. There are two versions of the agent-based model. >One version is implemented in Repast Simphony >(http://repast.sourceforge.net/repast_simphony.html) The other is >implemented using Repast for High Performance Computing (HPC) >(http://repast.sourceforge.net/repast_hpc.html) The Repast HPC model is >being run on Fusion to prepare results for publications. >Project URL: >Current FY Hours Used: undetermined amount > >New FY Requested allocation: 100000 > Q1: 25000 > Q2: 25000 > Q3: 25000 > Q4: 25000 > >Justification: > >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

1 0