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

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 31 May '16

31 May '16

Hello, A change in allocation has been requested: Requester: ango (Anh Ngo) Project: IntensitySim Title: Simulation Support for APS Data with ab initio Hybrid Reverse Monte Carlo 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. Current: undetermined amount Justification: Requested: 400000 A specific reason has been given: We analyse experimental data and run hybrid reverse monte carlo (HRMC) code which need more 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 Allocation Request
by accounts＠lcrc.anl.gov 31 May '16

31 May '16

Hello, A change in allocation has been requested: Requester: ango (Anh Ngo) Project: IntensitySim Title: Simulation Support for APS Data with ab initio Hybrid Reverse Monte Carlo 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. Current: undetermined amount Justification: Requested: 400000 A specific reason has been given: We analyse experimental data and run hybrid reverse monte carlo (HRMC) code which need more 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 Allocation Request
by accounts＠lcrc.anl.gov 27 May '16

27 May '16

Hello, A change in allocation has been requested: Requester: pblittlewood (Peter Littlewood) Project: LAOnSTO Title: Thin film LaAlO3 grown on SrTiO3 Description: CP2K density functional theory code. Each geometry relaxation of the slabs using the PBE0 hybrid functional takes ~12 hours running on 400 cores ~ 4300 CPU hours For 3 slab thicknesses, each with 3 possible terminations, and 5 defects explored the total ~ 400k CPU hours. Current: undetermined amount Justification: Requested: 250000 A specific reason has been given: Calculations of the various slab terminations of LAO, LaO-LaO and AlO2-LaO with various defects have been performed using the GGA functional and the effect of slab thickness has been investigated. These findings suggest that the surface termination of LAO thin films is temperature dependent, with some dependence on O partial pressure, however more surface terminations with stabilizing defects need to be investigated in order to gain a more complete picture of LAO thin film growth. Also of interest is the stabilizing effect of hydroxyl groups on the surface which will be investigated. Considering that additional calculations using hybrid functionals will be required, we expect to make an intensive use of the additional allocated time on both Fusion and Blues for the rest of the FY2016 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 Request: StructJuMP
by John Blaas 05 May '16

05 May '16

StructJuMP project created and time allocated. JB On Fri, Apr 29, 2016 at 2:09 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This request looks OK. > > Ray > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > > > > > > > > > > On 4/29/16, 12:40 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: Cosmin Petra >>Applicant's institution: ANL >> Applicant's division: MCS >> Project Name: StructJuMP >> Project title: Parallel modelling of stochastic power grid in Julia >> Associated funding: ASCR,OE, GMLC >> Other Systems: >> Science: The objective of this project is to develop and test a parallel, memory-distributed, modeling framework for stochastic optimization problems arising in the optimization of power grid models under uncertainty. We plan to prove scalability and real-time capabilities that make the framework feasible to existing operational practices in power grid insdustry. >> Project description: Our previous parallel runs showed that the solver scales very well (>90% parallel efficiency on Intrepid, Mira and Fusion) but determined that the instantiation of the model is far beyond this efficiency. To remove this bottleneck we have moved from AMPL (who is an outdated modeling language for mathematical optimization with virtually no parallel capabilities) to Julia, which has been used by collaborators from MIT to develop JuMP, a modeling framework for optimization. Collaborators from MIT have build a JuMP extension for stochastic optimization problems. >> >>The parallelism in the instantiation of such problems comes from the particular structure these problem have (which has been very successfully exploited by the solver, as we mentioned above). Preliminary results on workstations shows that the efficiency of the parallel instantiation is even better than the efficiency of the solver. We expect this to scale up to the full Blues/Fusion. >> >>We expect a few full machine runs and other smaller runs that are needed to investigate scaling efficiency. Since we want to show a full integration with the solver PIPS, we will need to solve these problems to optimality. For this we expect to use around 150 thousand core hours in the summer of 2016. I expect the project will have 3 members (collaborators + summer student(s)). >> Industry partnership: >> Project URL: http://github.com/fqiang/StructJuMP.jl >> Requested allocation: 150000 >> Q1: 0 >> Q2: 0 >> Q3: 50000 >> Q4: 100000 >> Justification: >> Storage requirements: 1TB will be sufficient >> >> >>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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