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

Re: [allocations-admins] LCRC_on_demand and MICCOM-Data
by Bair, Raymond A. 10 Nov '15

10 Nov '15

Great. Lets approve 80K for the year for LCRC_on_demand, and 150K for MICCoM-Data for the 1st half. 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 11/9/15, 7:24 PM, "Aithal, Shashikant M." <aithal(a)cels.anl.gov> wrote: >Both look OK to me. >________________________________________ >From: allocations-admins-bounces(a)lcrc.anl.gov >[allocations-admins-bounces(a)lcrc.anl.gov] on behalf of Bair, Raymond A. >[rbair(a)anl.gov] >Sent: Monday, November 09, 2015 4:44 PM >To: LCRC Allocations Admins >Subject: [allocations-admins] LCRC_on_demand and MICCOM-Data > >Does anyone have questions about these new projects? The first half >requests are relatively small. > >Regards, > >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 > > > >_______________________________________________ >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_on_demand and MICCOM-Data
by Aithal, Shashikant M. 09 Nov '15

09 Nov '15

Both look OK to me. ________________________________________ From: allocations-admins-bounces(a)lcrc.anl.gov [allocations-admins-bounces(a)lcrc.anl.gov] on behalf of Bair, Raymond A. [rbair(a)anl.gov] Sent: Monday, November 09, 2015 4:44 PM To: LCRC Allocations Admins Subject: [allocations-admins] LCRC_on_demand and MICCOM-Data Does anyone have questions about these new projects? The first half requests are relatively small. Regards, 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

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Re: [allocations-admins] LCRC_on_demand and MICCOM-Data
by Low, John J. 09 Nov '15

09 Nov '15

Ray, They look good to me. No need to scale them back. John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/ -----Original Message----- From: <allocations-admins-bounces(a)lcrc.anl.gov> on behalf of "Bair, Raymond A." <rbair(a)anl.gov> Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Date: Monday, November 9, 2015 at 4:44 PM To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Subject: [allocations-admins] LCRC_on_demand and MICCOM-Data >Does anyone have questions about these new projects? The first half >requests are relatively small. > >Regards, > >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 > > >

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LCRC_on_demand and MICCOM-Data
by Bair, Raymond A. 09 Nov '15

09 Nov '15

Does anyone have questions about these new projects? The first half requests are relatively small. Regards, 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

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

09 Nov '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: Pierre Riteau Applicant's institution: ANL Applicant's division: MCS Project Name: LCRC_on_demand Project title: Providing on-demand resources in the LCRC environment Associated funding: Other Systems: Chameleon Cloud: 20000 node-hours Science: Develop a system capable of providing on-demand resources inside a batch environment. Project description: Big instruments like the Advanced Photon Source (APS) at Argonne National Laboratory (https://www1.aps.anl.gov) require on-demand resources in order to calibrate instruments during experiments and provide real-time analysis of data. This is usually performed using in-house clusters that are highly under-utilised. To increase utilisation, we propose instead to leverage resources from other computational infrastructures such as the Laboratory Computing Resource Center (LCRC): https://www.lcrc.anl.gov However, since these computational clusters are usually managed by batch scheduling, we will create a hybrid infrastructure combining OpenStack for on-demand with a traditional job scheduler. Resources will be dynamically moved between the two systems depending the amount of resources needed in each one. Industry partnership: Project URL: Requested allocation: 80000 Q1: 20000 Q2: 20000 Q3: 20000 Q4: 20000 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: MICCoM-Data
by accounts＠lcrc.anl.gov 09 Nov '15

09 Nov '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: Ray Bair Applicant's institution: ANL Applicant's division: MCS Project Name: MICCoM-Data Project title: MICCoM Data Environment Associated funding: BES Other Systems: Science: The Midwest Integrated Center for Computational Materials (MICCoM) develops and disseminates interoperable open source software, data, simulation codes and validation procedures, enabling the community to simulate and predict properties of functional materials for energy conversion processes. Emphasis is on interfaces, the transport across them, and the manipulation of matter under conditions far from equilibrium. Project description: This project supports the code and tool development and sample runs to build the MICCoM Materials Data Environment (MDE). We will be making test runs with Qbox, WEST/Quantum Espresso, SSAGES, LAMMPS, HOOMD-blue, and some APS data analysis codes. Most of the test problems will be small, e.g., a dozen nodes for less than a hour. These runs will be used to develop and test database schemas and data/provenance ingest, and to develop and test workflows with Swift. At least one code (HOOMD) uses a Python scripting capability too. Industry partnership: Project URL: http://miccom-center.org Requested allocation: 350000 Q1: 50000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: 2 TB to store the datasets used in development work, including some from larger runs by others on other computers. 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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New LCRC report submitted for PROTEUS_2015
by support＠lcrc.anl.gov 05 Nov '15

05 Nov '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=PROTEUS_2015

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 04 Nov '15

04 Nov '15

Hello, A change in allocation has been requested: Requester: jlow (John J. Low) Project: metadissolve Title: Ab Initio Molecular Dynamics Simulations of Aqueous Reactions of AluminoSilicates Description: The project will predict the rates of aqueous polymerization reactions of aluminosilicates with ab initio molecular dynamics. We will generate free energy surfaces for dimerization reactions of SiOH4 + SiOH4, Al(OH)3 + SiOH4 and B(OH3) + SiOH4 in water and vacuum. Each of these reactions will carried in pH neutral, acidic (1M HCl) and basic (1M NaOH) solutions to model the effect of pH on these reactions. We will use metadynamics to define the reaction coordinate and estimates of free energies. Umbrella sampling will be use to predict accurate free energies and estimates of rates. CPMD (http://www.cpmd.org) PLUMED (http://www.plumed-code.org) and WHAM (http://membrane.urmc.rochester.edu/content/wham) will be used in this project. CPMD is a plane-wave pseudopotential code which exploits Carr-Parrinello Molecular Dynamics. CPMD is very efficient method for ab initio molecular dynamics. PLUMED is an open source plugin, which works together with CPMD, for free energy calculations in molecular systems. Although CPMD can do metadynamics, PLUMED implements the reaction path collective variable (RPCV). The RPCV should increase the efficiency of metadynamics and umbrella sampling. WHAM is a program which performs a weighted histogram analysis of the trajectory from umbrella sampling to generate the free energy changes along the reaction coordinate. CPMD is a highly scalable parallel code. The hybrid MPI/openMP Version of CPMD 3.15.3 scales very well. CPMD can use 560 cores on either blues or fusion very efficiently for these models considered in this project. Additional scaling can be obtained with multiple walkers and task groups, which is available in CPMD. This will enable additional levels of parallelism could scale efficiently to thousands of cores. PLUMED implements a reaction path collective variable will allow us to simulate this reaction with one dimensional metadynamics. One dimensional metadynamics is at least two to three times more efficient than two or three dimensional sampling. PLUMED will increase the efficiency of our metadynamics and umbrella sampling by a factor of two to three. Current: undetermined amount Justification: Requested: 1 A specific reason has been given: testing 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: test2
by accounts＠lcrc.anl.gov 04 Nov '15

04 Nov '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 Blaas Applicant's institution: ANL Applicant's division: Project Name: test2 Project title: test Associated funding: Other Systems: Science: Project description: this is a test Industry partnership: Project URL: Requested allocation: 100 Q1: 25 Q2: 25 Q3: 25 Q4: 25 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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Re: [allocations-admins] [LCRC Accounts] Yearly Allocation Request for PROTEUS_2015
by John Blaas 04 Nov '15

04 Nov '15

100k has been granted to PROTEUS_2015 - JB On Wed, Nov 4, 2015 at 3:03 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Lets provide 100K now, and ask her to provide the FY2015 report soon. > > 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 11/4/15, 10:23 AM, "Shemon, Emily R." <eshemon(a)anl.gov> wrote: > >>Hi Ray, >> >>I just checked with Ana and apologize that I've overestimated her >>immediate needs. >> >>Immediately, she plans to run at least 200 jobs, length 1 hour, jobs >>varying between 16-32 cores (roughly 6400 core hours minimum). I'd like >>to pad that up to 10,000 core-hours (in next 2 weeks). >> >>After that, there are likely going to be similar runs in the coming >>months performed by me or her supervisor. So I think 100,000 hours spread >>over the next 6 months should be sufficient. But we certainly need about >>10,000 in the next two weeks. I will leave it to the committee to decide >>if they want to grant only the immediate need and have me reapply later >>when I know more. >> >>Emily >> >> >>-----Original Message----- >>From: Bair, Raymond A. >>Sent: Wednesday, November 04, 2015 9:21 AM >>To: Shemon, Emily R. >>Cc: LCRC Allocations Admins >>Subject: Re: [allocations-admins] [LCRC Accounts] Yearly Allocation >>Request for PROTEUS_2015 >> >>Dear Emily Shemon, >> >>Please provide use with a little more information to tell us how you came >>up with the time request. For example, how many nodes will be used in a >>typical run, and how long will that run be? How many runs do you expect >>to need? >> >>Regards, >> >>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 11/4/15, 8:38 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf >>of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on >>behalf of accounts(a)lcrc.anl.gov> wrote: >> >>>Hello, >>> >>>A yearly allocation for the LCRC cluster has been requested with the >>>following updated information: >>> >>>Submitter/PI: Emily Shemon >>>Project Name: PROTEUS_2015 >>>Division: NE >>>Project title: PROTEUS Neutronics Analysis Associated funding: DOE >>>NEAMS Program Other Systems: Small NE Linux clusters, Mira (BG/Q) - >>>Catalyst so no official allocation >>>Science: Perform verification calculations for the ANL-developed >>>PROTEUS neutronics code for nuclear reactor calculations. >>> >>> >>>Project description: Recently a cross section API was implemented into >>>the PROTEUS-SN and PROTEUS-MOC codes in order to perform on-the-fly >>>cross section processing (should be more accurate than pre-processed >>>multigroup cross sections). >>> >>>We are performing nuclear reactor assembly calculations which are too >>>large for our local clusters and too small for BG/Q machines to compare >>>our new code to existing methodologies. >>>Industry partnership: n/a >>>Project URL: >>>Current FY Hours Used: undetermined amount >>> >>>New FY Requested allocation: 450000 >>> Q1: 250000 >>> Q2: 200000 >>> Q3: 0 >>> Q4: 0 >>> >>>Justification: >>>Storage requirements: 1 TB is fine >>> >>>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 >> > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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