January 2016 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 28 Jan '16

28 Jan '16

This seems reasonable. Lets approve 100K for Q2. They plan to use Fusion. Ray On 1/27/16, 10:00 PM, "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 change in allocation has been requested: > > Requester: wolverto (Chris Wolverton) > Project: CEES-II-Wolverton > Title: DFT Computation of Hybrid and Li-ion Battery Materials > Description: 1. Thermodynamics studies including electronic structure >calculations, phase transformation calculations for new Li-ion and hybrid >Li-ion/Li-O2 battery chemistries. >2. Kinetics studies including defect formation energy calculations, >ab-initio molecular dynamics, nudged elastic band calculations and >kinetic Monte Carlo simulations for Li/O transport in hybrid materials >including Li-Fe-O and Li-Mn-O. >3. New high-throughput DFT discovery of novel hybrid Metal-ion/Metal-O2 >battery chemistries, novel battery anode/cathode materials. >4. Structure predictions of new phases observed in the >charging/discharging of transition metal oxides. > >Computational methods employed will largely be DFT-based, multiprocessor >jobs. > Current: undetermined amount >Justification: Our group has considerable experience with high-throughput >DFT computation, and have demonstrated this in the Open Quantum Materials >Database (OQMD). OQMD is available online at oqmd.org, and consists of a >database of >300,000 DFT calculations of known and hypothetical inorganic >materials. > > Requested: 100000 > >A specific reason has been given: >We have run out of all our CPU hours for this quarter on LCRC, but it is >my understanding that we could ask for 100k extra (or more) on Fusion. We >currently run jobs on Blues, but I don't mind to switch to another >server) for the remainder of this quarter. I am requesting 100k, but we >could certainly use more than this, so if 250k is available, that would >be most helpful. > >This needs to be approved and the final allocation amount decided upon. > >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 Allocation Request
by accounts＠lcrc.anl.gov 27 Jan '16

27 Jan '16

Hello, A change in allocation has been requested: Requester: wolverto (Chris Wolverton) Project: CEES-II-Wolverton Title: DFT Computation of Hybrid and Li-ion Battery Materials Description: 1. Thermodynamics studies including electronic structure calculations, phase transformation calculations for new Li-ion and hybrid Li-ion/Li-O2 battery chemistries. 2. Kinetics studies including defect formation energy calculations, ab-initio molecular dynamics, nudged elastic band calculations and kinetic Monte Carlo simulations for Li/O transport in hybrid materials including Li-Fe-O and Li-Mn-O. 3. New high-throughput DFT discovery of novel hybrid Metal-ion/Metal-O2 battery chemistries, novel battery anode/cathode materials. 4. Structure predictions of new phases observed in the charging/discharging of transition metal oxides. Computational methods employed will largely be DFT-based, multiprocessor jobs. Current: undetermined amount Justification: Our group has considerable experience with high-throughput DFT computation, and have demonstrated this in the Open Quantum Materials Database (OQMD). OQMD is available online at oqmd.org, and consists of a database of >300,000 DFT calculations of known and hypothetical inorganic materials. Requested: 100000 A specific reason has been given: We have run out of all our CPU hours for this quarter on LCRC, but it is my understanding that we could ask for 100k extra (or more) on Fusion. We currently run jobs on Blues, but I don't mind to switch to another server) for the remainder of this quarter. I am requesting 100k, but we could certainly use more than this, so if 250k is available, that would be most helpful. 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 Allocation Request
by Bair, Raymond A. 27 Jan '16

27 Jan '16

Peter, On second thought, your 32-core jobs you describe in the project request may be ideal for the new 32-core Haswell nodes we have. Will 32-core jobs be a major fraction of the time you requested in that mode? Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 1/27/16, 2:48 PM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: >Peter, > >Blues is very full, especially with all the requests for more time coming >in. Would you be able to run the glassforms computations on Fusion? > >Ray > > > > >On 1/25/16, 4:47 PM, "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 change in allocation has been requested: >> >> Requester: zapol (Peter Zapol) >> Project: glassforms >> Title: First-principles Calculations of Mineral and Glass >>Dissolution >> Description: The first-principles calculations will be carried out >>using the electronic-structure code VASP. NEB calculations will be >>performed to calculate the reaction pathways for a variety of composing >>elements under acidic, neutral and basic conditions. A single >>optimization calculation takes 48 hours on 32 processors. Last year, we >>have performed calculations on glass with B, Si and Na. This year, we >>will add Al and K to these components. We are considering 60 supercell >>samplings of silicate glasses including multiple components (Si, Al, B, >>Na, K). The calculation for possible reactants, intermediates, products >>will take about 200,000 core hours. It takes about 50 hours on 160 >>processors (5 images) to calculate a reaction barrier along the reaction >>pathway. The total estimated computer time for barrier calculation is >>640,000 core hours. kMC simulation will be performed to simulate the >>dissolution process of glass for 5 different temperatures and 4 different >>pH valu >> es for 72 hours (each simulation should run 50 times in order to get the >>statistical results). That requires 90,000 core hours. In sum, the total >>requested allocation for this project is 930,000 core hours. >> Current: undetermined amount >>Justification: This project will primarily use the density functional >>theory (DFT) implemented in electronic structure code VASP. The system >>sizes of our calculations ranges from 100 to 300 atoms. VASP has been >>tested to scale very well in parallel processing on Blues. The optimum >>number of processors used for these systems is 16-64 processors per >>calculation. The kMC simulation code is written in Fortran. >> >> >> Requested: 250000 >> >>A specific reason has been given: >>We have received considerably smaller allocation than our request and as >>a result run out of resources. If possible, please consider granting us >>additional allocation. >> >>This needs to be approved and the final allocation amount decided upon. >> >>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 Allocation Request
by Bair, Raymond A. 27 Jan '16

27 Jan '16

Peter, Blues is very full, especially with all the requests for more time coming in. Would you be able to run the glassforms computations on Fusion? Ray On 1/25/16, 4:47 PM, "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 change in allocation has been requested: > > Requester: zapol (Peter Zapol) > Project: glassforms > Title: First-principles Calculations of Mineral and Glass >Dissolution > Description: The first-principles calculations will be carried out >using the electronic-structure code VASP. NEB calculations will be >performed to calculate the reaction pathways for a variety of composing >elements under acidic, neutral and basic conditions. A single >optimization calculation takes 48 hours on 32 processors. Last year, we >have performed calculations on glass with B, Si and Na. This year, we >will add Al and K to these components. We are considering 60 supercell >samplings of silicate glasses including multiple components (Si, Al, B, >Na, K). The calculation for possible reactants, intermediates, products >will take about 200,000 core hours. It takes about 50 hours on 160 >processors (5 images) to calculate a reaction barrier along the reaction >pathway. The total estimated computer time for barrier calculation is >640,000 core hours. kMC simulation will be performed to simulate the >dissolution process of glass for 5 different temperatures and 4 different >pH valu > es for 72 hours (each simulation should run 50 times in order to get the >statistical results). That requires 90,000 core hours. In sum, the total >requested allocation for this project is 930,000 core hours. > Current: undetermined amount >Justification: This project will primarily use the density functional >theory (DFT) implemented in electronic structure code VASP. The system >sizes of our calculations ranges from 100 to 300 atoms. VASP has been >tested to scale very well in parallel processing on Blues. The optimum >number of processors used for these systems is 16-64 processors per >calculation. The kMC simulation code is written in Fortran. > > > Requested: 250000 > >A specific reason has been given: >We have received considerably smaller allocation than our request and as >a result run out of resources. If possible, please consider granting us >additional allocation. > >This needs to be approved and the final allocation amount decided upon. > >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] Project Request: MCLHC
by Bair, Raymond A. 27 Jan '16

27 Jan '16

Dear Jun Gao, Is this a project that could be run on either Fusion or Blues? 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 1/27/16, 1:20 PM, "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 new project on the LCRC cluster has been requested. Please forward >the information on to the LCRC Allocation sub-committee. > > Applicant's name: Jun Gao >Applicant's institution: ANL > Applicant's division: HEP > Project Name: MCLHC > Project title: Monte Carlo simulation with high-order QCD >effects for LHC application > Associated funding: DOE, DE-AC02-06CH11357 > Other Systems: None > Science: The project is aiming at providing precision >theoretical predictions for standard candle processes at the CERN Large >Hadron Collider. The core part of the project is to calculate high-order >QCD (NNLO and beyond) corrections for processes involving top quark or >jets utilizing large scale Monte Carlo simulation. > Project description: computational methods: MC simulation >programming model: SM of particle physics, pQCD >experiments planned: CMS and ATLAS >software requirements: GNU Fortran >sizes of calculations: parallel job on 16 cores >expected number of project members: 1 > > Industry partnership: > Project URL: > Requested allocation: 480000 > Q1: 0 > Q2: 300000 > Q3: 100000 > Q4: 80000 > Justification: > Storage requirements: 1TB > > >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] Project Allocation Requests for ReNiO3, AlN, and glassforms
by John Blaas 27 Jan '16

27 Jan '16

Ray, > The AlN (140K) and ReNiO3 (100K) requests seem OK. Granted! > How much time did glassforms request in the first 2 quarters of FY16? Not sure why it isn't showing up on the website but here is the data from the initial request for the year. New FY Requested allocation: 930000 Q1: 200000 Q2: 250000 Q3: 250000 Q4: 230000 Thanks, John > Regards, > > Ray > > On 1/26/16, 1:28 PM, "Zapol, Peter" <zapol(a)anl.gov> wrote: > >>Dear Ray, >> >>Approximately, through March 31st >>Glassforms - 200K (Prio 4, requested ???, received 465K) >>AlN - 140K (Prio 1, Requested 400K, received 342K) >>ReNiO3 - 100K (Prio 3, requested 500K, received 200K) >> >>This is based on the needs and current usage. >> >>Thanks, >>Peter >>

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[LCRC Accounts] Project Request: MCLHC
by accounts＠lcrc.anl.gov 27 Jan '16

27 Jan '16

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: Jun Gao Applicant's institution: ANL Applicant's division: HEP Project Name: MCLHC Project title: Monte Carlo simulation with high-order QCD effects for LHC application Associated funding: DOE, DE-AC02-06CH11357 Other Systems: None Science: The project is aiming at providing precision theoretical predictions for standard candle processes at the CERN Large Hadron Collider. The core part of the project is to calculate high-order QCD (NNLO and beyond) corrections for processes involving top quark or jets utilizing large scale Monte Carlo simulation. Project description: computational methods: MC simulation programming model: SM of particle physics, pQCD experiments planned: CMS and ATLAS software requirements: GNU Fortran sizes of calculations: parallel job on 16 cores expected number of project members: 1 Industry partnership: Project URL: Requested allocation: 480000 Q1: 0 Q2: 300000 Q3: 100000 Q4: 80000 Justification: Storage requirements: 1TB 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] Project Request: IntensitySim
by John Blaas 27 Jan '16

27 Jan '16

Project created and 100k granted for Q2. - JB On Tue, Jan 26, 2016 at 12:48 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This new project request is for 100K in Q3, and the Allocations Committee > can approve the rest. So I suggest we approve the 100K. > > Ray > > > > > > > On 1/25/16, 12:12 PM, "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 new project on the LCRC cluster has been requested. Please forward >>the information on to the LCRC Allocation sub-committee. >> >> Applicant's name: Anh Ngo >>Applicant's institution: ANL >> Applicant's division: MSD >> Project Name: IntensitySim >> Project title: Simulation Support for APS Data with ab initio >>Hybrid Reverse Monte Carlo >> >> Associated funding: LDRD >> Other Systems: >> Science: Our high-level goal is to improve the methods >>for determining large-scale structure for materials imaged at the APS by >>using Hybrid Reverse Monte Carlo, a combination of DFT, energy, and X-ray >>intensity calculations. >> Project description: The Calculate_I software came out of the >>Discovery Engines LDRD for combining experimental science with >>simulation. The program is written in Fortran with MPI for parallelism. >>OpenMP integration is planned. The code is compute-intensive: it reads a >>small amount of data produced by experiment and writes out a ~1 MB atomic >>structure dataset at the end. >> >>The computational method used models and improves a simulated atomic >>struction. A Monte Carlo iteration process then proposes improvements. >>The potential improvements are evaluated based on an energy calculation >>and an X-ray scattering intensity comparison to experimental data. >> >>The programming model used is Fortran + MPI. >> >>The code has been tested on LCRC scales and is expected to scale beyond >>that. >> >>We think that the analysis of data recently produced at CHESS by Ray >>Osborn will produce a Nature Materials paper. This project will use our >>software, Calculate_I, supported by 2000 VASP calculations. >> >>The plan to run VASP 2000 times and Calculate_I once for each >>experimental data set. >> >>The project initially contains the developers: Anh Ngo and Justin Wozniak. >> >>We will perform structure optimizations based on APS experiments of >>mullite and NaXV2O5 with different magnetic configurations will be >>carried out using (2 x 1 x 2) bulk unit cells. By comparing different >>magnetic ordering energies we will conclude which configuration >>corresponding to the ground state energy. We will determine the ground >>state structure as a result of the density functional theory (DFT) >>calculations using the VASP package. Periodic boundary condition (PBC) >>will be imposed in order to maintain periodicity of the solid support. >>Gradient corrected PBE density functional will be used for these >>calculations. From there, we can run Calculate_I to optimize the large >>scale structure. Those programs are currently available on Blues cluster >>and scale reasonably well on parallel processors. Our total request is >>200,000 core hours. >> >> >> Industry partnership: >> Project URL: >> Requested allocation: 300000 >> Q1: 0 >> Q2: 100000 >> Q3: 100000 >> Q4: 100000 >> Justification: >> Storage requirements: 100GB >> >> >>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 > > _______________________________________________ > 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 Allocation Request
by accounts＠lcrc.anl.gov 26 Jan '16

26 Jan '16

Hello, A change in allocation has been requested: Requester: jlow (John J. Low) Project: lcrc-app-engr Title: LCRC Application Engineer support work Description: This project will be used by the LCRC application engineers to do support work for users of the LCRC cluster. This support might be in the form of installation and debugging of both LCRC core and user applications, benchmarking and performance analysis, user startup help, etc. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: Shashi is running long and large jobs in this project and is using up this allocation! I need some time (~10000 core hours) to test builds of software. 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] Project Allocation Requests for ReNiO3, AlN, and glassforms
by Bair, Raymond A. 26 Jan '16

26 Jan '16

P.S. Blues is full enough that we may need to ask people to use their additional time on Fusion. Comments? Ray On 1/26/16, 2:13 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: >I annotated the requests with info from our database. > >The AlN (140K) and ReNiO3 (100K) requests seem OK. > > >How much time did glassforms request in the first 2 quarters of FY16? > >Regards, > >Ray > >On 1/26/16, 1:28 PM, "Zapol, Peter" <zapol(a)anl.gov> wrote: > >>Dear Ray, >> >>Approximately, through March 31st >>Glassforms - 200K (Prio 4, requested ???, received 465K) >>AlN - 140K (Prio 1, Requested 400K, received 342K) >>ReNiO3 - 100K (Prio 3, requested 500K, received 200K) >> >>This is based on the needs and current usage. >> >>Thanks, >>Peter >> >>-----Original Message----- >>From: Bair, Raymond A. >>Sent: Tuesday, January 26, 2016 12:47 PM >>To: Zapol, Peter >>Cc: LCRC Allocations Admins >>Subject: Re: Project Allocation Requests for ReNiO3, AlN, and glassforms >> >>Dear Peter, >> >>We received your requests for additional time for projects ReNiO3, AlN, >>and glassforms. For each of these projects, how much additional time do >>you need between now and March 31 when the 2nd quarter ends? As you know >>the Allocations Committee meets in mid-March to make decisions about Q3 >>and Q4. >> >>Best 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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