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

Re: [allocations-admins] Project Allocation Requests for ReNiO3, AlN, and glassforms
by Bair, Raymond A. 26 Jan '16

26 Jan '16

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 >

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Re: [allocations-admins] [LCRC Accounts] Project Request: IntensitySim
by Bair, Raymond A. 26 Jan '16

26 Jan '16

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

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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

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

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 25 Jan '16

25 Jan '16

Hello, A change in allocation has been requested: Requester: zapol (Peter Zapol) Project: ReNiO3 Title: Structural Evolution of rare earth nickelates under high pressure conditions Description: Structure optimizations of ReNiO3 (~80 atoms) with different magnetic configurations will be carried out using (2 x 1x 2) bulk unit cells. By comparing different magnetic ordering energies we will conclude which configuration corresponding to the ground state energy. Once ground state structure is found we will go on to address the structural dependence of ReNiO3 under high pressure. We intend to carry out 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. Those programs are currently available on Blues cluster and scale reasonably well on parallel processors. Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different spin configurations) using GGA+U takes approximately 4608 CPU hours (16*6*48) and we plan roughly 60 of such calculations. For pressure calculations, since ReNiO3 is a correlated complex oxide, we will perform density functional theory (DFT) calculations using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the atomic relaxations within the unit cells. This takes roughly 4608 CPU hours (16*6*48) and we plan to run 80 of these calculations. To investigate metal-insulator transition we plan to run additional 66 HSE calculations for the density of state (DOS) at the ambient pressures of 0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 =949248 core hours. Current: undetermined amount Justification: VASP package is widely used on Blues and its scaling is well documented. Requested: 200000 A specific reason has been given: We have been given considerably smaller allocation than our request and run out of resources. Please consider our request, if possible. 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 25 Jan '16

25 Jan '16

Hello, A change in allocation has been requested: Requester: zapol (Peter Zapol) Project: AlN Title: A DFT study of reaction pathways of NH3 decomposition on AlN (0001) surface Description: Previously, we have performed structure optimizations of the adsorbate-free (0001) surface of AlN and determined reaction pathways for NH3 decomposition using (2 × 2) surface unit cells. Next, we will perform density functional theory (DFT) calculations to determine structure, bonding, and reaction energies of the Al adsorbed species. We will also extend our calculations to other surface orientations, including stepped surfaces. 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. The Climbing Nudged Elastic Band (cNEB) method of Henkelman and coworkers will be used to calculate transition states and activation barriers for formation of different surface species. Each structure in the supported (0001) surface of AlN typically involves ~100 atoms. To obtain accurate reaction energies and barriers, rigorous density functional theory (DFT) calculations are needed. We intend to carry out the DFT calculations using the VASP package. VASP is currently available on Blues cluster and scaling with number of processors is well established. For the MPI version of VASP with the system size of ~100 atoms, a good performance was observed up to 32 processors. Energy optimization in VASP takes approximately 1000 CPU hours and we plan approximately 200 of such calculations for different adsorbate geometries for each of 3 surface orientations. The Climbing Nudged Elastic Band (cNEB) calculation (with 5 to 7 images) takes approximately 3000 CPU hours and we plan to run 60 of these calculations to find reaction pathways. So our total request is 1000*200*3 + 60*3000 = 850,000 core hours Current: undetermined amount Justification: VASP performance on Blues is well established, we use the latest version maintained on Blues. Requested: 150000 A specific reason has been given: We have been given considerably smaller allocation than our request and run out of resources. Please consider our request, if possible. 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 25 Jan '16

25 Jan '16

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

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[LCRC Accounts] Project Request: IntensitySim
by accounts＠lcrc.anl.gov 25 Jan '16

25 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: 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

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Blaas 25 Jan '16

25 Jan '16

70k core hours granted for the remainder of Q2. - JB On Fri, Jan 22, 2016 at 5:21 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > He responded that he needs 70K between now and March 31, so lets approve > that. > > 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 1/22/16, 11:06 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 change in allocation has been requested: >> >> Requester: hyowon (Hyowon Park) >> Project: dmft_for_oxides >> Title: DFT+DMFT Calculations of Transition Metal Oxides >> Description: A DFT+DMFT code consists of a DFT part and a DMFT part. >>Most of modern DFT codes are efficiently parallelized such that >>simulations of large supercells can be performed. A DMFT calculation >>requires an accurate convergence of the quantum Monte Carlo method. The >>quantum Monte Carlo simulation is scalable almost linearly as the number >>of cpus. These codes can be compiled using the Intel compilers and MPI >>which are already installed in LCRC machines. >>Therefore, the parallel calculation using the clusters in LCRC will be >>inevitable for performing precise and efficient DFT+DMFT simulations. >> >>During FY 2015-16, I will perform DFT+DMFT calculations to study an >>accurate ground-state description of strongly correlated materials >>including structure, total energy, and magnetism as well as excited-state >>properties such as the one-particle spectral function and two-particle >>magnetic/charge response functions. Specifically, I will study the strong >>spin-lattice-charge coupling in La1/3Sr2/3FeO3 oxides, the magnetic >>susceptibility in CePd3 heavy fermions, the spin-state transition in >>LaCoO3, the metal-insulator transition in rare-earth nickelate thin >>films/superlattices, and the energetics of UO2 heavy fermions. These >>DFT+DMFT outputs can be directly compared to various spectroscopic >>experiments such as the photoemission, X-ray scattering, and neutron >>scattering experiments. >> Current: undetermined amount >>Justification: >> >> Requested: 100000 >> >>A specific reason has been given: >>This year our project involves two persons (PI and his post-doc) and we >>need more computational time. >> >>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 > > _______________________________________________ > 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 Request - DopingP and Irridates
by John Blaas 25 Jan '16

25 Jan '16

Granted 175k to Irridates and DopingP. - JB On Fri, Jan 22, 2016 at 1:22 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Lets approve 175K each for DopingP and Irridates > > Ray > > > > > On 1/22/16, 10:57 AM, "Lopez Bezanilla, Alejandro" <albezanilla(a)anl.gov> > wrote: > >>Dear Raymond, >> >>Thank you for your e-mails. If we could get 175k hours for each account, >>we could keep doing our calculation between now and the end of March. >> >>Thanks indeed for helping. >> >>Alejandro >> >>________________________________________ >>From: Bair, Raymond A. >>Sent: Friday, January 22, 2016 9:40 AM >>To: Lopez Bezanilla, Alejandro >>Cc: LCRC Allocations Admins >>Subject: Re: Project Allocation Request - DopingP >> >>Dear Alejandro, >> >>Could you estimate how much more time you now and the end of March? In >>March the LCRC Allocations Committee meets to make decisions about the >>time allocations for Q3 and Q4 (April-Sept.). So the immediate decision is >>between now and March 31st, and the rest of your request can be added to >>your original request for Q3 and Q4. >> >>Regards, >> >>Ray >> >>----------------------------------------- >>Ray Bair >>Argonne National Laboratory >>and the University of Chicago >> >> >> >> >> >> >> >> >> >>On 1/21/16, 11:48 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 change in allocation has been requested: >>> >>> Requester: albezanilla (Alejandro Lopez Bezanilla) >>> Project: DopingP >>> Title: Transport Properties Of Doped Phosphorene Nanoribbons >>> Description: The project is progressing based on two types on >>>calculations related to both electronic structure and transport >>>properties of defected phosphorene structures. A large set of defected >>>structures ranging from substitutional doping to vacancies are in >>>progress. >>>The code used for the first-principles calculations is SIESTA running in >>>Blues. Multiples job running on one or two nodes for several days >>>(non-stop) are submitted. The performance is good considering the large >>>number of atoms in each super-cell. >>>The transport calculations are submitted over 16 nodes in Blues for >>>several hours each. >>>More defects are being modelled currently and approximately 225k hours of >>>computational time are estimated to complete the study. We expect to >>>finish the study with the next 3 quarters. >>> Current: undetermined amount >>>Justification: >>> >>> Requested: 200000 >>> >>>A specific reason has been given: >>>Large P based system composed of hundreds of atoms are being treated with >>>DFT tools. A systematic exploration of different types of defects is in >>>process of execution and additional computational time is needed for the >>>quantum transport calculations. >>> >>>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 >> > > _______________________________________________ > 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. 22 Jan '16

22 Jan '16

He responded that he needs 70K between now and March 31, so lets approve that. 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 1/22/16, 11:06 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 change in allocation has been requested: > > Requester: hyowon (Hyowon Park) > Project: dmft_for_oxides > Title: DFT+DMFT Calculations of Transition Metal Oxides > Description: A DFT+DMFT code consists of a DFT part and a DMFT part. >Most of modern DFT codes are efficiently parallelized such that >simulations of large supercells can be performed. A DMFT calculation >requires an accurate convergence of the quantum Monte Carlo method. The >quantum Monte Carlo simulation is scalable almost linearly as the number >of cpus. These codes can be compiled using the Intel compilers and MPI >which are already installed in LCRC machines. >Therefore, the parallel calculation using the clusters in LCRC will be >inevitable for performing precise and efficient DFT+DMFT simulations. > >During FY 2015-16, I will perform DFT+DMFT calculations to study an >accurate ground-state description of strongly correlated materials >including structure, total energy, and magnetism as well as excited-state >properties such as the one-particle spectral function and two-particle >magnetic/charge response functions. Specifically, I will study the strong >spin-lattice-charge coupling in La1/3Sr2/3FeO3 oxides, the magnetic >susceptibility in CePd3 heavy fermions, the spin-state transition in >LaCoO3, the metal-insulator transition in rare-earth nickelate thin >films/superlattices, and the energetics of UO2 heavy fermions. These >DFT+DMFT outputs can be directly compared to various spectroscopic >experiments such as the photoemission, X-ray scattering, and neutron >scattering experiments. > Current: undetermined amount >Justification: > > Requested: 100000 > >A specific reason has been given: >This year our project involves two persons (PI and his post-doc) and we >need more computational time. > >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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