June 2014 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Valdes 25 Jun '14

25 Jun '14

LCRC Core approves 150K for this request. John On Tue, Jun 24, 2014 at 03:02:28PM -0500, accounts(a)lcrc.anl.gov wrote: > > A change in allocation has been requested: > > Requester: dford (Denise Ford) > Project: SRF-materials > > Requested: 200000 > > A specific reason has been given: > More configurations of C in niobium need to be explored than originally anticipated. We would also like to calculate the phonon band structures and DOS using VASP.

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 24 Jun '14

24 Jun '14

Hello, A change in allocation has been requested: Requester: rbenedek (Roy Benedek) Project: LiBattModeling Title: Lithium-Ion Battery Electrode Modeling Description: Composite materials with composition xLi2MnO3•(1-x)LiMO2, where M=mixtures of Mn, Co, Ni, etc., show high initial capacity, however, the voltage degrades with cycling, a severe drawback for commercial applications. Our modeling is directed at characterization of the atomic-scale instabilities that lead to voltage fade, and to identify compositions that inhibit the fade. Our previous work has suggested that Mn is unstable with respect to migration from octahedral to tetrahedral sites in the presence of oxygen vacancies that are created during the first charge. Our strategy is to replace the Mn in the Li2MnO3 component of the material with a late transition metal that has a stable pentavalent oxidation state in an octahedral environment, which would help stabilize against oxygen loss during the first charge. An ideal candidate M’ (to replace Mn) would be one that (a) forms a composite xLi2M’O3•(1-x)LiMO2 in which the majority of M’ resides in Li2M’O 3 domains; (b) is stable with respect to migration to tetrahedral sites in the Li2-xM’O3 structure in both 4+ and 5+ states; and (c) M’ ions dissolved in the LiMO2 component of the structure would be stable with respect to migration from octahedral to tetrahedral sites in the delithiated state. The candidate M’ elements include V, Cr, Fe, Mo, Ru. Current: undetermined amount Justification: Requested: 1000 A specific reason has been given: My collaborator, Hakim Iddir, has added me as a user on his account, which should satisfy my needs, so please disregard my request (earlier today) for an additional allocation during the current FY. 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 24 Jun '14

24 Jun '14

Hello, A change in allocation has been requested: Requester: dford (Denise Ford) Project: SRF-materials Title: Modeling of Impurity Structures in Niobium Superconducting Radio-Frequency Cavities Description: VASP will be used to perform density functional theory calculations of defective niobium and niobium oxide structures to assess the effects of impurities on the material. We will model the niobium oxides ranging from NbO - Nb2O5, including ideal structures and plausible defective structures, to determine the magnitude of magnetic impurities that the can be accommodated in the oxide surface layers. We will also model interstitial H, O, C, and N in niobium, with focus on the ability of C and N to trap H and prevent the formation of niobium hydride precipitates. We will also assess the electronic, magnetic, and structural properties of these impurities in niobium in consideration of the side-effects that they may have on SRF cavity performance. The models for these studies will involve several hundred atoms to accurately describe the structures and minimize undesired interactions between periodic images. The models for the oxide studies will require some parameter determination, such as selection of appropriate functionals, where as the models for the hydride studies have been previously established. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: More configurations of C in niobium need to be explored than originally anticipated. We would also like to calculate the phonon band structures and DOS using VASP. 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 24 Jun '14

24 Jun '14

Hello, A change in allocation has been requested: Requester: rbenedek (Roy Benedek) Project: LiBattModeling Title: Lithium-Ion Battery Electrode Modeling Description: Composite materials with composition xLi2MnO3•(1-x)LiMO2, where M=mixtures of Mn, Co, Ni, etc., show high initial capacity, however, the voltage degrades with cycling, a severe drawback for commercial applications. Our modeling is directed at characterization of the atomic-scale instabilities that lead to voltage fade, and to identify compositions that inhibit the fade. Our previous work has suggested that Mn is unstable with respect to migration from octahedral to tetrahedral sites in the presence of oxygen vacancies that are created during the first charge. Our strategy is to replace the Mn in the Li2MnO3 component of the material with a late transition metal that has a stable pentavalent oxidation state in an octahedral environment, which would help stabilize against oxygen loss during the first charge. An ideal candidate M’ (to replace Mn) would be one that (a) forms a composite xLi2M’O3•(1-x)LiMO2 in which the majority of M’ resides in Li2M’O 3 domains; (b) is stable with respect to migration to tetrahedral sites in the Li2-xM’O3 structure in both 4+ and 5+ states; and (c) M’ ions dissolved in the LiMO2 component of the structure would be stable with respect to migration from octahedral to tetrahedral sites in the delithiated state. The candidate M’ elements include V, Cr, Fe, Mo, Ru. Current: undetermined amount Justification: Requested: 150000 A specific reason has been given: I have been modeling the charge and discharge of layered-layered cathode materials using cells with about 400 atoms, for which convergence has required long runs. I would be grateful for any additional time that can be made available to me. 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. 13 Jun '14

13 Jun '14

Lets proceed to grant the 50K. 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 6/13/14, 11:01 AM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: sinclair (Donald Sinclair) > Project: Lattice-QCD > Title: Lattice simulations of Conformal and Walking >Technicolor. > Description: We perform simulations to evaluate the functional >integrals of QCD-like >theories formulated on a discrete space-time lattice, to enable >determination >of the non-perturbative aspects these theories. These include the >properties >of these theories at non-zero temperature, including the scales of >confinement >and chiral symmetry breaking, and such zero temperature properties as >spectra >(including the Higgs mass), decay constants and the running of the gauge >coupling constant. We are particularly interested in those theories where >the >coupling constant evolves very slowly, since these are candidate 'Walking >Technicolor' theories. Related to these are theories with an infrared >fixed >point (conformal field theories). Our first goal is to differentiate >between >these two different types of behaviour for candidate theories. > >We are performing simulations of QCD-like theories which are models for >Walking or Conformal Technicolor. We have been studying theories which are >essentially QCD but with colour-sextet rather than colour-triplet quarks. >We >hope to measure the running of the QCD coupling constant. For 2 or 3 >flavours, >2-loop perturbation theory predicts an infrared fixed point. For 2 >flavours, >it is possible that a chiral condensate forms before this fixed point is >reached. If so, the fixed point is avoided, the theory is confining, and >chiral symmetry breaks spontaneously. However, there is a region where the >coupling constant evolves very slowly. These are the properties required >for a >walking technicolor theory. Simulations we have performed so far at finite >temperature suggest that this theory might walk. This is an ongoing >program at >NERSC and NICS. We have been performing simulations of the 2-flavour >theory on >Fusion close to the chiral transition on 24^3*8 lattices. This >supplements the >work performed on Carver at NERSC on 16^3*8 lattices, by testing for >finite >spatial volume effects. Preliminary results suggest that these finite >volume >efffects are small (see our progress report). We will complete these >simulations on Blues in FY2014. > >In FY2014 we will start simulations of another candidate >Walking-Technicolor >model, a gauge theory in which the 'colour' group is SU(2) [rather than >SU(3)], >and the 'quarks' are 3 'flavours' of Majorana (real) fermions in the >adjoint >representation of the 'colour' group. We will start by simulating the >finite >temperature behaviour of this theory on 8^3*4 and 16^3*8 lattices on >Blues. >This will be supplemented by simulations on 12^3*6 lattices on Carver at >NERSC. > >Our sextet quark codes are based on our earlier triplet quark codes and >use >the RHMC simulation method. The Rational Hybrid Monte Carlo (RHMC) is a >stochastic molecular dynamics algorithm. The functional integral of QCD is >written as a partition function of a classical field theory evolving in a >fictitious time. The determinant of the Dirac operator raised to a >fractional >power is calculated by introducing bosonic fields (pseudofermions), and >sandwiching this Dirac operator raised to minus said fractional power >between >them. This fractional power of the Dirac operator is approximated to >machine >accuracy by a rational approximation. After defining this this theory on a >discrete space-time lattice, the inversions required by the >partial-fraction >expansion of the rational approximation are performed using Krylov space >methods, in particular a multi-shift extension of the conjugate gradient >algorithm. A global Metropolis Monte-Carlo accept/reject step applied at >the >end of each trajectory removes discretization errors introduced by the >numerical integration of these stochastic equations of motion. We >parallelize >the code by assigning a fixed number of adjacent lattice sites to each MPI >task. Network bandwidth ultimately limits how small a chunk of the >lattice can >be assigned to each task. > >Our SU(2) codes will also be based on our colour-triplet SU(3) codes. In >fact >the fermionic part of the code involves replacing the complex 3-vector >fermion >fields on the lattice sites with real 3-vector fields, and the complex 3 >X 3 >matrix gauge fields acting on the fermions with real 3 X 3 matrix gauge >fields. >The simulation algorithms will be identical to those described above. > >A short benchmark run of the 12^3*8 sextet code on 192 cores of Blues, >indicates a performance of 517 Gflops or 2.7 Gflops/core. In each case we >have >checked on Fusion the per core performance remains nearly constant as the >number of cores is varied, so that maximum throughput is achieved at the >largest number of cores allowed by the current implementation (in this >case >192). We expect similar scaling behaviour on Blues. > > We expect the SU(2) codes to perform similarly. The 8^3*4 >simulations will >be run on 16 or 32 cores (1 or 2 nodes), and the 16^3*8 simulations will >be >performed on 128 cores (8 nodes). It should be noted that such small (in >numbers >of cores) jobs are not well suited to the queue structures on Hopper or >Edison >at NERSC or Kraken at NICS, where large jobs are preferred. In addition, >these >jobs require a number of cores which is a power of 2, so that on machines >that >have 24 or 12 cores per node, cores would be left idle. > > > Current: undetermined amount >Justification: The measured performance of the 24^3*8 sextet code running >on 192 cores of >Blues is 2.7 Gflops/core. On a long production run the performance of >Blues and >Fusion running on the same number of cores (192) was similar. (The Blues >run >took 46hours 44minutes and the Fusion run took 44hours 21minutes.) >Scaling tests >on Fusion have shown close to linear speedups with the number of cores >used, >and we suspect that the same is true for Blues. Our first quarter >estimates are >based on the assumption that this quarter will be devoted to finishing our >sextet runs with 25 1000-trajectory runs on a 24^3*8 lattice using 192 >cores. >We estimate that each run will take an average of 50 wallclock-hours. > >In the second and subsequent quarters we will switch to the new SU(2) >codes. >Based on past experience, we estimate that producing, debugging, testing >and >tuning of these codes will take approximately 1 man-week. We make our time >estimates based on the assumption that we will run either 4 32-core >simulations on an 8^3*4 lattice, or 1 128-core simulation on a 16^3*8 >lattice, >80% of the time. Because the fermion part of the SU(2) code is a real >version >of the SU(3) fundamental (triplet) fermion code, and this part of the code >uses most of the CPU time in production, the SU(2) code is expected to >scale >similarly to the SU(3) codes. > >It is to be hoped that information concerning the graphics coprocessor >will be >forthcoming, allowing us to make the best use of Blues, thus increasing >our >productivity. > >For more information concerning code performance and scaling, read >previous years' requests. > > Requested: 50000 > >A specific reason has been given: >Needed to finish the current set of runs. This takes into account that >the project currently has a negative reserve, > >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)lists.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 13 Jun '14

13 Jun '14

Hello, A change in allocation has been requested: Requester: sinclair (Donald Sinclair) Project: Lattice-QCD Title: Lattice simulations of Conformal and Walking Technicolor. Description: We perform simulations to evaluate the functional integrals of QCD-like theories formulated on a discrete space-time lattice, to enable determination of the non-perturbative aspects these theories. These include the properties of these theories at non-zero temperature, including the scales of confinement and chiral symmetry breaking, and such zero temperature properties as spectra (including the Higgs mass), decay constants and the running of the gauge coupling constant. We are particularly interested in those theories where the coupling constant evolves very slowly, since these are candidate 'Walking Technicolor' theories. Related to these are theories with an infrared fixed point (conformal field theories). Our first goal is to differentiate between these two different types of behaviour for candidate theories. We are performing simulations of QCD-like theories which are models for Walking or Conformal Technicolor. We have been studying theories which are essentially QCD but with colour-sextet rather than colour-triplet quarks. We hope to measure the running of the QCD coupling constant. For 2 or 3 flavours, 2-loop perturbation theory predicts an infrared fixed point. For 2 flavours, it is possible that a chiral condensate forms before this fixed point is reached. If so, the fixed point is avoided, the theory is confining, and chiral symmetry breaks spontaneously. However, there is a region where the coupling constant evolves very slowly. These are the properties required for a walking technicolor theory. Simulations we have performed so far at finite temperature suggest that this theory might walk. This is an ongoing program at NERSC and NICS. We have been performing simulations of the 2-flavour theory on Fusion close to the chiral transition on 24^3*8 lattices. This supplements the work performed on Carver at NERSC on 16^3*8 lattices, by testing for finite spatial volume effects. Preliminary results suggest that these finite volume efffects are small (see our progress report). We will complete these simulations on Blues in FY2014. In FY2014 we will start simulations of another candidate Walking-Technicolor model, a gauge theory in which the 'colour' group is SU(2) [rather than SU(3)], and the 'quarks' are 3 'flavours' of Majorana (real) fermions in the adjoint representation of the 'colour' group. We will start by simulating the finite temperature behaviour of this theory on 8^3*4 and 16^3*8 lattices on Blues. This will be supplemented by simulations on 12^3*6 lattices on Carver at NERSC. Our sextet quark codes are based on our earlier triplet quark codes and use the RHMC simulation method. The Rational Hybrid Monte Carlo (RHMC) is a stochastic molecular dynamics algorithm. The functional integral of QCD is written as a partition function of a classical field theory evolving in a fictitious time. The determinant of the Dirac operator raised to a fractional power is calculated by introducing bosonic fields (pseudofermions), and sandwiching this Dirac operator raised to minus said fractional power between them. This fractional power of the Dirac operator is approximated to machine accuracy by a rational approximation. After defining this this theory on a discrete space-time lattice, the inversions required by the partial-fraction expansion of the rational approximation are performed using Krylov space methods, in particular a multi-shift extension of the conjugate gradient algorithm. A global Metropolis Monte-Carlo accept/reject step applied at the end of each trajectory removes discretization errors introduced by the numerical integration of these stochastic equations of motion. We parallelize the code by assigning a fixed number of adjacent lattice sites to each MPI task. Network bandwidth ultimately limits how small a chunk of the lattice can be assigned to each task. Our SU(2) codes will also be based on our colour-triplet SU(3) codes. In fact the fermionic part of the code involves replacing the complex 3-vector fermion fields on the lattice sites with real 3-vector fields, and the complex 3 X 3 matrix gauge fields acting on the fermions with real 3 X 3 matrix gauge fields. The simulation algorithms will be identical to those described above. A short benchmark run of the 12^3*8 sextet code on 192 cores of Blues, indicates a performance of 517 Gflops or 2.7 Gflops/core. In each case we have checked on Fusion the per core performance remains nearly constant as the number of cores is varied, so that maximum throughput is achieved at the largest number of cores allowed by the current implementation (in this case 192). We expect similar scaling behaviour on Blues. We expect the SU(2) codes to perform similarly. The 8^3*4 simulations will be run on 16 or 32 cores (1 or 2 nodes), and the 16^3*8 simulations will be performed on 128 cores (8 nodes). It should be noted that such small (in numbers of cores) jobs are not well suited to the queue structures on Hopper or Edison at NERSC or Kraken at NICS, where large jobs are preferred. In addition, these jobs require a number of cores which is a power of 2, so that on machines that have 24 or 12 cores per node, cores would be left idle. Current: undetermined amount Justification: The measured performance of the 24^3*8 sextet code running on 192 cores of Blues is 2.7 Gflops/core. On a long production run the performance of Blues and Fusion running on the same number of cores (192) was similar. (The Blues run took 46hours 44minutes and the Fusion run took 44hours 21minutes.) Scaling tests on Fusion have shown close to linear speedups with the number of cores used, and we suspect that the same is true for Blues. Our first quarter estimates are based on the assumption that this quarter will be devoted to finishing our sextet runs with 25 1000-trajectory runs on a 24^3*8 lattice using 192 cores. We estimate that each run will take an average of 50 wallclock-hours. In the second and subsequent quarters we will switch to the new SU(2) codes. Based on past experience, we estimate that producing, debugging, testing and tuning of these codes will take approximately 1 man-week. We make our time estimates based on the assumption that we will run either 4 32-core simulations on an 8^3*4 lattice, or 1 128-core simulation on a 16^3*8 lattice, 80% of the time. Because the fermion part of the SU(2) code is a real version of the SU(3) fundamental (triplet) fermion code, and this part of the code uses most of the CPU time in production, the SU(2) code is expected to scale similarly to the SU(3) codes. It is to be hoped that information concerning the graphics coprocessor will be forthcoming, allowing us to make the best use of Blues, thus increasing our productivity. For more information concerning code performance and scaling, read previous years' requests. Requested: 50000 A specific reason has been given: Needed to finish the current set of runs. This takes into account that the project currently has a negative reserve, 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 13 Jun '14

13 Jun '14

Hello, A change in allocation has been requested: Requester: sinclair (Donald Sinclair) Project: Lattice-QCD Title: Lattice simulations of Conformal and Walking Technicolor. Description: We perform simulations to evaluate the functional integrals of QCD-like theories formulated on a discrete space-time lattice, to enable determination of the non-perturbative aspects these theories. These include the properties of these theories at non-zero temperature, including the scales of confinement and chiral symmetry breaking, and such zero temperature properties as spectra (including the Higgs mass), decay constants and the running of the gauge coupling constant. We are particularly interested in those theories where the coupling constant evolves very slowly, since these are candidate 'Walking Technicolor' theories. Related to these are theories with an infrared fixed point (conformal field theories). Our first goal is to differentiate between these two different types of behaviour for candidate theories. We are performing simulations of QCD-like theories which are models for Walking or Conformal Technicolor. We have been studying theories which are essentially QCD but with colour-sextet rather than colour-triplet quarks. We hope to measure the running of the QCD coupling constant. For 2 or 3 flavours, 2-loop perturbation theory predicts an infrared fixed point. For 2 flavours, it is possible that a chiral condensate forms before this fixed point is reached. If so, the fixed point is avoided, the theory is confining, and chiral symmetry breaks spontaneously. However, there is a region where the coupling constant evolves very slowly. These are the properties required for a walking technicolor theory. Simulations we have performed so far at finite temperature suggest that this theory might walk. This is an ongoing program at NERSC and NICS. We have been performing simulations of the 2-flavour theory on Fusion close to the chiral transition on 24^3*8 lattices. This supplements the work performed on Carver at NERSC on 16^3*8 lattices, by testing for finite spatial volume effects. Preliminary results suggest that these finite volume efffects are small (see our progress report). We will complete these simulations on Blues in FY2014. In FY2014 we will start simulations of another candidate Walking-Technicolor model, a gauge theory in which the 'colour' group is SU(2) [rather than SU(3)], and the 'quarks' are 3 'flavours' of Majorana (real) fermions in the adjoint representation of the 'colour' group. We will start by simulating the finite temperature behaviour of this theory on 8^3*4 and 16^3*8 lattices on Blues. This will be supplemented by simulations on 12^3*6 lattices on Carver at NERSC. Our sextet quark codes are based on our earlier triplet quark codes and use the RHMC simulation method. The Rational Hybrid Monte Carlo (RHMC) is a stochastic molecular dynamics algorithm. The functional integral of QCD is written as a partition function of a classical field theory evolving in a fictitious time. The determinant of the Dirac operator raised to a fractional power is calculated by introducing bosonic fields (pseudofermions), and sandwiching this Dirac operator raised to minus said fractional power between them. This fractional power of the Dirac operator is approximated to machine accuracy by a rational approximation. After defining this this theory on a discrete space-time lattice, the inversions required by the partial-fraction expansion of the rational approximation are performed using Krylov space methods, in particular a multi-shift extension of the conjugate gradient algorithm. A global Metropolis Monte-Carlo accept/reject step applied at the end of each trajectory removes discretization errors introduced by the numerical integration of these stochastic equations of motion. We parallelize the code by assigning a fixed number of adjacent lattice sites to each MPI task. Network bandwidth ultimately limits how small a chunk of the lattice can be assigned to each task. Our SU(2) codes will also be based on our colour-triplet SU(3) codes. In fact the fermionic part of the code involves replacing the complex 3-vector fermion fields on the lattice sites with real 3-vector fields, and the complex 3 X 3 matrix gauge fields acting on the fermions with real 3 X 3 matrix gauge fields. The simulation algorithms will be identical to those described above. A short benchmark run of the 12^3*8 sextet code on 192 cores of Blues, indicates a performance of 517 Gflops or 2.7 Gflops/core. In each case we have checked on Fusion the per core performance remains nearly constant as the number of cores is varied, so that maximum throughput is achieved at the largest number of cores allowed by the current implementation (in this case 192). We expect similar scaling behaviour on Blues. We expect the SU(2) codes to perform similarly. The 8^3*4 simulations will be run on 16 or 32 cores (1 or 2 nodes), and the 16^3*8 simulations will be performed on 128 cores (8 nodes). It should be noted that such small (in numbers of cores) jobs are not well suited to the queue structures on Hopper or Edison at NERSC or Kraken at NICS, where large jobs are preferred. In addition, these jobs require a number of cores which is a power of 2, so that on machines that have 24 or 12 cores per node, cores would be left idle. Current: undetermined amount Justification: The measured performance of the 24^3*8 sextet code running on 192 cores of Blues is 2.7 Gflops/core. On a long production run the performance of Blues and Fusion running on the same number of cores (192) was similar. (The Blues run took 46hours 44minutes and the Fusion run took 44hours 21minutes.) Scaling tests on Fusion have shown close to linear speedups with the number of cores used, and we suspect that the same is true for Blues. Our first quarter estimates are based on the assumption that this quarter will be devoted to finishing our sextet runs with 25 1000-trajectory runs on a 24^3*8 lattice using 192 cores. We estimate that each run will take an average of 50 wallclock-hours. In the second and subsequent quarters we will switch to the new SU(2) codes. Based on past experience, we estimate that producing, debugging, testing and tuning of these codes will take approximately 1 man-week. We make our time estimates based on the assumption that we will run either 4 32-core simulations on an 8^3*4 lattice, or 1 128-core simulation on a 16^3*8 lattice, 80% of the time. Because the fermion part of the SU(2) code is a real version of the SU(3) fundamental (triplet) fermion code, and this part of the code uses most of the CPU time in production, the SU(2) code is expected to scale similarly to the SU(3) codes. It is to be hoped that information concerning the graphics coprocessor will be forthcoming, allowing us to make the best use of Blues, thus increasing our productivity. For more information concerning code performance and scaling, read previous years' requests. Requested: 50000 A specific reason has been given: Needed to finish the current set of runs. This takes into account that the project currently has a negative reserve, 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 12 Jun '14

12 Jun '14

Hello, A change in allocation has been requested: Requester: raffenet (Ken Raffenetti) Project: mpich_abi Title: MPICH ABI testing Description: The MPICH ABI Compatibility Initiative is a collection of MPICH-derived MPI implementations with and explicit goal of maintaining ABI compatibility across each other. This project and associated allocation will be used to provide our industry partners with access to a supported install of the latest MPICH for ABI testing purposes. Current: undetermined amount Justification: Requested: 60000 A specific reason has been given: ABI compatible releases of Intel and IBM MPI are close to being released. We would like to do additional testing (with public results) to show how things work. 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: DopedSi
by accounts＠lcrc.anl.gov 11 Jun '14

11 Jun '14

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: Alejandro Lopez Bezanilla Applicant's institution: ANL Applicant's division: MSD Project Name: DopedSi Project title: Transport Properties Of Doped Silicene Nanoribbons Associated funding: Other Systems: Science: I intend to perform a numerical study of electronic transport properties of doped silicene. By means of ab initio calculations a self-consistent scattering potential will be derived for boron, nitrogen, aluminium, and phosphorus substitutions. The quantum-mechanical Landauer-Buttiker approach will be used to evaluate the conductivities of doped systems with various impurity concentrations. Quantum interference effects at zero temperature will be modeled to show the effect on the band gap of randomly distributed defects over 1 micrometer long silicon nanoribbons. The expected mobility gaps created upon doping may lead to greater efficiency in the design of new silicon-based devices. Project description: As with previous projects developed in Blues, I will use a mixed of density functional theory based method with quantum transport codes. SIESTA code as compiled by the LCRC team will be extensively used to generated the energetic description of various doped systems. The codes run with an excellent performance on 1 node/16 cores. In the order of 400 jobs, running in 1 core each are expected to produce the data for the second part of the project. A code based on the Landauer-Buttiker approach will compute transmission coefficients of the defected systems. The code is currently running in Blues with a linear scalability on up to 12 nodes. Both codes are implemented in Fortran and use standard MPI parallelization. Several publications have been produced along the FY2014 using this approaches. There are expected at most 2 members in this project. Project URL: Requested allocation: 425000 Q1: 100000 Q2: 125000 Q3: 100000 Q4: 100000 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

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