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

FW: [LCRC Accounts] Project Allocation Request - Lattice-QCD
by Bair, Raymond A. 14 Mar '16

14 Mar '16

This looks like a reasonable plan. Ray From: <donaldksinclair(a)gmail.com<mailto:[email protected]>> on behalf of donald sinclair <dks(a)anl.gov<mailto:[email protected]>> Date: Monday, March 14, 2016 at 10:57 AM To: Ray Bair <rbair(a)anl.gov<mailto:[email protected]>> Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request For the next 2 weeks, I would estimate 50,000 hours, plus whatever I have overspent on my current allocation. As for the next 2 quarters, I would prefer to finish the run I mentioned in the next quarter, which would mean 250,000 hours for the next quarter, and an appreciably smaller amount for the last quarter. thanks, Don On Mon, Mar 14, 2016 at 9:42 AM, Bair, Raymond A. <rbair(a)anl.gov<mailto:[email protected]>> wrote: Hi Don, There are just 2 weeks left in the first half of FY2016. On the 28th the LCRC Allocations Committee meets to set the allocations for the 2nd half. Hence I have two questions. What is needed for the next 2 weeks? Also, what is needed for the second half? Last September you requested 130K per quarter for Q3 and Q4. Is that still appropriate? 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<http://anl.gov> Phone: (630)252-5751<tel:%28630%29252-5751> On 3/13/16, 10:16 PM, "allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> on behalf of accounts(a)lcrc.anl.gov<mailto:[email protected]>" <allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> on behalf of accounts(a)lcrc.anl.gov<mailto:[email protected]>> 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 be conformal. So far, however, the results are inconclusive. > >For 3 flavours we know that the theory should be conformal. Simulations at N_t=6 (12^3 X 6 lattice) and N_t=8 (12^3 X 8 lattice), some of which used Fusion, did not yet show evidence of conformality. We are now simulating at N_t=12 (24^3 X 12 lattice). We started these simulations on Blues, and intend to continue them in FY2016 on Blues to enable continuity during the period when Edison at NERSC is unavailable due to a site move. > >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 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 trajec > tory 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 24^3 X 12 runs will be performed on 288 cores (18 nodes) of Blues. > >A short benchmark run of the 24^3 X 12 codes yielded 667 Gflops or 2.3 Gflops/core. Since we have seen performances of > 3 Gflops/core on machines with similar processors, and > 4 Gflops/node on Edison, we suspect that at least 3 Gflops/core should be achievable on this machine. Since we have nearly exhausted our allocation on Blues, we cannot perform more extensive tests. Scaling tests on Fusion and on Edison at NERSC for numbers of cores from 24 up to 288 cores indicate that the per core performance increases up to 288 cores, which we believe to be related to cache usage. > >Our new project simulating QCD at finite mu using Complex Langevin with Gauge Cooling is currently running as serial code on several platforms, including Blues, where the little allocation we have remaining does not allow us to run >anything else. The Langevin equation method is essentially the limiting case of the above algorithm in its older form (without the rational approximation), when each trajectory involves a single update of the fields. Its extension to the complex manifold merely involves extending the gauge-field manifold from SU(3) to SL(3,C). The main reason that it is serial code is that this project is still in its exploratory phase, meaning that modifications of the algorithm are still possible. Converting to parallel MPI code will not be difficult, since the compute-intensive kernel is almost identical to that of our older QCD codes, as are many other parts of the code. We do, however, expect some performance degradation, since we have been running this code at 64-bit precision, rather than the 32-bit precision of our QCD codes. When we have converted to parallel code, we will cease our serial runs on Blues. While we perform zero-temperature simulations at NERSC, TACC and SDSC, we plan t > o start finite temperature simulations on Blues, probably starting on 8^3*4 lattices using 16 or 32 cores, and then moving to 12^3*4 and 12^3*6 lattices on 48 and 72 cores respectively. Note that these runs with low-level parallelism are discouraged on the flagship machines at NERSC. > >Our requested allocation is based on running 2 288-core jobs half of the time for the first 4-months and jobs using a total of 144 cores half the time for the last 8 months. Expected percentage of allocation for serial jobs -- 5%. > Current: undetermined amount >Justification: We have not yet performed a detailed scaling analysis on Blues, however, we have such analyses performed on Fusion as well as Edison at NERSC. For Fusion, for our QCD with sextet quarks code on a 24^3 X 12 lattice running on Fusion we observed the following performances: > 24 cores = 45 Gflops = 1.9 Gflops/core > 48 cores = 95 Gflops = 2.0 Gflops/core > 72 cores = 148 Gflops = 2.1 Gflops/core > 96 cores = 220 Gflops = 2.3 Gflops/core >144 cores = 369 Gflops = 2.6 Gflops/core >288 cores = 784 Gflops = 2.7 Gflops/core >For the same code and lattice size running on Edison at NERSC we observed the following performances: > 24 cores = 62 Gflops = 2.6 Gflops/core > 48 cores = 129 Gflops = 2.7 Gflops/core > 72 cores = 214 Gflops = 3.0 Gflops/core > 96 cores = 330 Gflops = 3.4 Gflops/core >144 cores = 561 Gflops = 3.9 Gflops/core >288 cores = 1219 Gflops = 4.2 Gflops/core >We use a custom assignment of tasks to nodes in order to minimize communications. Earlier recoding reduced the number of global reductions in the routines, which use most of the CPU time, by a factor of 2. > >The new Complex Langevin codes are still serial, but they will be parallelized in the same manner as the RHMC codes. Algorithm changes are under consideration. There is also the possibility that we will prepare an OpenMP version in preparation for running on Cori II at NERSC. > > Requested: 350000 > >A specific reason has been given: >300000 is to finish simulations currently underway on our Walking Technicolor project. 50000 is for our finite density QCD simulations. > >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<mailto:[email protected]> >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 14 Mar '16

14 Mar '16

Hello, A change in allocation has been requested: Requester: kongf (Fanjie Kong) Project: Comp_POP_Catalysts Title: Computational studies of copper metalated catechol-containing porous organic polymers catalysts Description: The planned computations will explore the structural, energetic, electronic, and catalytic functionality of copper incorporated catechol-containing POPs. Our studies will include the investigation of the structure and electronic structure, e.g. the charge state, along with the chemical functionality of active sites, composed of single or two copper atoms, incorporated onto catechol-containing POPs. The effects of ligands on these physical and chemical properties will also be explored. One of the candidates for catalytic transformations to be tested is the selective oxidation of benzyl alcohol to benzaldehyde. The activity and selectivity difference in the oxidation reaction of benzyl alcohol between single and two copper atoms containing catechol-containing POPs will be compared and explained, in correlation with the structural, charge and electronic structure analysis. The choices for the catechol-containing POPs and catalytic transformations are ma de based on the planned experimental investigations, some of which are currently undergoing. Within the planned studies, the issues that will be addressed are: 1) Activity and selectivity of single and two copper atoms containing catechol-containing POPs in the oxidation of benzyl alcohol. In this respect, computations have been partly performed for optimizing single and two copper atoms incorporated into catechol-containing POPs. These studies have been extended to single and two copper atoms containing catechol-containing POPs decorated with H2O, CH3OH and CH3CN as ligands. 2) Use of oxygen molecule to probe the oxygen activation of copper sites of single and two atoms supported on catechol-containing POPs. Here we plan to explore the most preferred adsorption form (molecular adsorption or dissociative adsorption), the most preferred adsorption conformation and the reaction pathway for adsorption. For this purpose some computations have been performed, where the potential energy surfaces are studied as a function of the distance between the mass center of oxygen molecule and copper for single copper catechol-containing POPs (the mass center of two copper atoms catechol-containing POPs). 3) Use of benzyl alcohol, in particular the concentration as a selectivity knob for selective oxidation of benzyl alcohol. We will particularly address the energetics of the benzyl alcohol adsorption as a function of benzyl alcohol concentration. 4) Our calculations on DFT-based assignment of infrared (IR) spectra of catecholate POP have shown an excellent agreement with the measured spectra. Hence, we aim to use the computed and the measured IR spectra as a tool for identification of the actual conformations of single and two copper atoms containing catechol-containing POPs. The computational studies of the structural, energetic, and electronic structure aspects will be performed using density functional theory. The packages that will be utilized include VASP, NWChem, CP2k and Crystal. Naturally, we will benefit from the efficient scaling of the codes and take advantage of it in order to explore systems with still increasing number of atoms. Thus in our project: 1) The study of the structural and electronic properties for single and two copper atoms containing catechol-containing POPs, and 2) the relation of these properties with the catalytic functionality, are research subjects which suit well with the high-performance infrastructure of the LCRC computational resources. Current: undetermined amount Justification: The scaling efficiency on Fusion was tested using the code NWCHEM in geometry optimization of single copper catechol porous organic polymer, which contain a total of 95 atoms: 40 atoms of H (2 basis function per H), 49 atoms of C (14 basis function per C), 4 atoms of O (14 basis function per O) and 2 atoms of Cu (35 basis function per Cu); a total of 962 basis functions. Substantial speed-up is achieved with the increase in the number of cores: Cores Average SCF cycle (s) 96 1500 128 1000 Requested: 150000 A specific reason has been given: Time was used up. More calculations are needed to study the exchange reaction of Cu2-catPOP. 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 Mar '16

13 Mar '16

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 be conformal. So far, however, the results are inconclusive. For 3 flavours we know that the theory should be conformal. Simulations at N_t=6 (12^3 X 6 lattice) and N_t=8 (12^3 X 8 lattice), some of which used Fusion, did not yet show evidence of conformality. We are now simulating at N_t=12 (24^3 X 12 lattice). We started these simulations on Blues, and intend to continue them in FY2016 on Blues to enable continuity during the period when Edison at NERSC is unavailable due to a site move. 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 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 trajec tory 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 24^3 X 12 runs will be performed on 288 cores (18 nodes) of Blues. A short benchmark run of the 24^3 X 12 codes yielded 667 Gflops or 2.3 Gflops/core. Since we have seen performances of > 3 Gflops/core on machines with similar processors, and > 4 Gflops/node on Edison, we suspect that at least 3 Gflops/core should be achievable on this machine. Since we have nearly exhausted our allocation on Blues, we cannot perform more extensive tests. Scaling tests on Fusion and on Edison at NERSC for numbers of cores from 24 up to 288 cores indicate that the per core performance increases up to 288 cores, which we believe to be related to cache usage. Our new project simulating QCD at finite mu using Complex Langevin with Gauge Cooling is currently running as serial code on several platforms, including Blues, where the little allocation we have remaining does not allow us to run anything else. The Langevin equation method is essentially the limiting case of the above algorithm in its older form (without the rational approximation), when each trajectory involves a single update of the fields. Its extension to the complex manifold merely involves extending the gauge-field manifold from SU(3) to SL(3,C). The main reason that it is serial code is that this project is still in its exploratory phase, meaning that modifications of the algorithm are still possible. Converting to parallel MPI code will not be difficult, since the compute-intensive kernel is almost identical to that of our older QCD codes, as are many other parts of the code. We do, however, expect some performance degradation, since we have been running this code at 64-bit precision, rather than the 32-bit precision of our QCD codes. When we have converted to parallel code, we will cease our serial runs on Blues. While we perform zero-temperature simulations at NERSC, TACC and SDSC, we plan t o start finite temperature simulations on Blues, probably starting on 8^3*4 lattices using 16 or 32 cores, and then moving to 12^3*4 and 12^3*6 lattices on 48 and 72 cores respectively. Note that these runs with low-level parallelism are discouraged on the flagship machines at NERSC. Our requested allocation is based on running 2 288-core jobs half of the time for the first 4-months and jobs using a total of 144 cores half the time for the last 8 months. Expected percentage of allocation for serial jobs -- 5%. Current: undetermined amount Justification: We have not yet performed a detailed scaling analysis on Blues, however, we have such analyses performed on Fusion as well as Edison at NERSC. For Fusion, for our QCD with sextet quarks code on a 24^3 X 12 lattice running on Fusion we observed the following performances: 24 cores = 45 Gflops = 1.9 Gflops/core 48 cores = 95 Gflops = 2.0 Gflops/core 72 cores = 148 Gflops = 2.1 Gflops/core 96 cores = 220 Gflops = 2.3 Gflops/core 144 cores = 369 Gflops = 2.6 Gflops/core 288 cores = 784 Gflops = 2.7 Gflops/core For the same code and lattice size running on Edison at NERSC we observed the following performances: 24 cores = 62 Gflops = 2.6 Gflops/core 48 cores = 129 Gflops = 2.7 Gflops/core 72 cores = 214 Gflops = 3.0 Gflops/core 96 cores = 330 Gflops = 3.4 Gflops/core 144 cores = 561 Gflops = 3.9 Gflops/core 288 cores = 1219 Gflops = 4.2 Gflops/core We use a custom assignment of tasks to nodes in order to minimize communications. Earlier recoding reduced the number of global reductions in the routines, which use most of the CPU time, by a factor of 2. The new Complex Langevin codes are still serial, but they will be parallelized in the same manner as the RHMC codes. Algorithm changes are under consideration. There is also the possibility that we will prepare an OpenMP version in preparation for running on Cori II at NERSC. Requested: 350000 A specific reason has been given: 300000 is to finish simulations currently underway on our Walking Technicolor project. 50000 is for our finite density QCD simulations. 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 10 Mar '16

10 Mar '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: 345000 A specific reason has been given: An additional allocation is requested to complete the first-principle study of the Fe migration mechanism during the delithiation of the hybrid Li-ion/Li-O2 material: Li5FeO4. The first phase of this study which focuses on the Fe migration barrier evolution on Li removal has been accomplished using computational resources from LCRC. The next phase will mainly aim at the Fe migration barrier evolution on both Li and O removals. Thermodynamic and kinetic calculations will be done for all the configurations of each step in the Li/O removal. The estimated CPU hours needed would be 10(step number)X5(configuration number)X(192X24(kinetic calculations: Nudged Elastic Band method)+96*24(thermodynamic calculations))=345,000 CPU hours. 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. 09 Mar '16

09 Mar '16

This seems OK. Suggest that we approve 50K for March. 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 3/7/16, 5:25 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: svegendla (Prasad Vegendla) > Project: CFD-TPM > Title: Computational Fluid Dynamics Modeling of Two-phase Boiling Flow and Critical Heat Flux > Description: In boiling water reactors, dryout is an important limiting phenomenon in the design of heat exchangers and is associated with the disappearance of the liquid film on the wall in heat exchanger tube. A consequence of this non-wetting heated surface deteriorates the convective heat transfer mechanism resulting in a large rise in the wall temperature of heat flux imposed system such as nuclear reactor fuel rod assemblies. Since dryout is a hydrodynamic phenomenon involving entrainment and redeposition of droplets as well as boiling/evaporation of the liquid, the location of dryout is dynamic and its fluctuation may also give rise to thermal fatigue and corrosion. A large number of experimental and theoretical studies have been conducted over the past several decades to understand and quantify the processes leading to dryout in a heat exchanger tube. > >* Nek5000 is a highly-scalable open-source transient CFD code developed by MCS-Argonne National Laboratory. This code is based on spectral element method and it is written in basic FORTRAN and C languages. It has more than 200 users world-wide and a long history of development, verification, and validation. > >* In this project, Nek5000 is used as a platform to develop two-fluid model. > >* In order to validate the Nek5000 development for two-phase boiling capability, several simulation runs are planned for wide range of pressure, mass flux and wall heat flux. > >* In FY2015, blues allocated hours are efficiently used for projects of CFD-TPM, NE_RANS and SHARP-IF. > >* A total of 4 members can use the allocated hours > Current: undetermined amount >Justification: Nek5000 is a highly scalable tool on fusion. NE users demonstrated good scalability up to several hundred cores. Recent simulations of homogeneous two-fluid boiling model on Fusion cores reported 10% and 58% overhead associated with MPI communication for 128 and 256 cores, respectively. > > > Requested: 50000 > >A specific reason has been given: >Our project uses more than anticipated computing hours. For the rest of this month, it would be useful to run couple of simulations to meet some of our deadlines. > > > >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 07 Mar '16

07 Mar '16

Hello, A change in allocation has been requested: Requester: svegendla (Prasad Vegendla) Project: CFD-TPM Title: Computational Fluid Dynamics Modeling of Two-phase Boiling Flow and Critical Heat Flux Description: In boiling water reactors, dryout is an important limiting phenomenon in the design of heat exchangers and is associated with the disappearance of the liquid film on the wall in heat exchanger tube. A consequence of this non-wetting heated surface deteriorates the convective heat transfer mechanism resulting in a large rise in the wall temperature of heat flux imposed system such as nuclear reactor fuel rod assemblies. Since dryout is a hydrodynamic phenomenon involving entrainment and redeposition of droplets as well as boiling/evaporation of the liquid, the location of dryout is dynamic and its fluctuation may also give rise to thermal fatigue and corrosion. A large number of experimental and theoretical studies have been conducted over the past several decades to understand and quantify the processes leading to dryout in a heat exchanger tube. * Nek5000 is a highly-scalable open-source transient CFD code developed by MCS-Argonne National Laboratory. This code is based on spectral element method and it is written in basic FORTRAN and C languages. It has more than 200 users world-wide and a long history of development, verification, and validation. * In this project, Nek5000 is used as a platform to develop two-fluid model. * In order to validate the Nek5000 development for two-phase boiling capability, several simulation runs are planned for wide range of pressure, mass flux and wall heat flux. * In FY2015, blues allocated hours are efficiently used for projects of CFD-TPM, NE_RANS and SHARP-IF. * A total of 4 members can use the allocated hours Current: undetermined amount Justification: Nek5000 is a highly scalable tool on fusion. NE users demonstrated good scalability up to several hundred cores. Recent simulations of homogeneous two-fluid boiling model on Fusion cores reported 10% and 58% overhead associated with MPI communication for 128 and 256 cores, respectively. Requested: 50000 A specific reason has been given: Our project uses more than anticipated computing hours. For the rest of this month, it would be useful to run couple of simulations to meet some of our deadlines. 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 John Blaas 07 Mar '16

07 Mar '16

I'll grant 150k tomorrow should no one have any comments. JB On Mon, Mar 7, 2016 at 4:52 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Ping. > > > > > > On 3/2/16, 9:55 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: > >>He has averaged 100K per month. Perhaps 150K is more appropriate here. >>Comments? >> >>Ray >> >> >> >>On 3/2/16, 5:14 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: miao (Yinbin Miao) >>> Project: MD_FeCr >>> Title: Molecular Dynamics Simulation of Radiation-induced >>>Microstructural Modifications in Fe-Cr Alloys >>> Description: In this proposed project, molecular dynamics simulation >>>will be used to investigate the microstructural modifications induced by >>>irradiation. LAMMPS code will be used to realize the MD simulation. >>>Multiple embedded atom method potentials will be used. The results will >>>be compared with the experimental post-irradiation examination (PIE) data >>>I or my group members collected or will collect in another DoE funded >>>project. LAMMPS is based on the fundamental Newton mechanics to predict >>>the behaviors of each atom in a system containing up to millions of >>>atoms. The positions and velocities of all the atoms along with their >>>interactions are captured by the code. A typical system contains one >>>million atoms and will be simulated up to 10 ns with a time step of 1 fs. >>>MPI was used to enhance the parallel efficiency for LAMMPS code. The same >>>code has been run on both LCRC clusters and the Taub cluster in >>>University of Illinois, for similar objectives in other classes of mate >>> rials. For the calculation, a typical run will need around 4 to 8 nodes >>>for approximately 24 hours. This project will only involve one user. >>> Current: undetermined amount >>>Justification: The code used in this project, LAMMPS, is a well-developed >>>and well-maintained MPI-based parallel code. The code is actively updated >>>and supported by Sandia National Lab. The code has been widely used by >>>the molecular simulation community. The efficiency has been widely tested >>>and accepted. Details can be found in the following link: >>>http://lammps.sandia.gov/bench.html. >>> >>> Requested: 200000 >>> >>>A specific reason has been given: >>>I only have ~40k hours left now, but my project need more time before the >>>end of this quarter. >>> >>>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 > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://li

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 07 Mar '16

07 Mar '16

Ping. On 3/2/16, 9:55 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: >He has averaged 100K per month. Perhaps 150K is more appropriate here. >Comments? > >Ray > > > >On 3/2/16, 5:14 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: miao (Yinbin Miao) >> Project: MD_FeCr >> Title: Molecular Dynamics Simulation of Radiation-induced >>Microstructural Modifications in Fe-Cr Alloys >> Description: In this proposed project, molecular dynamics simulation >>will be used to investigate the microstructural modifications induced by >>irradiation. LAMMPS code will be used to realize the MD simulation. >>Multiple embedded atom method potentials will be used. The results will >>be compared with the experimental post-irradiation examination (PIE) data >>I or my group members collected or will collect in another DoE funded >>project. LAMMPS is based on the fundamental Newton mechanics to predict >>the behaviors of each atom in a system containing up to millions of >>atoms. The positions and velocities of all the atoms along with their >>interactions are captured by the code. A typical system contains one >>million atoms and will be simulated up to 10 ns with a time step of 1 fs. >>MPI was used to enhance the parallel efficiency for LAMMPS code. The same >>code has been run on both LCRC clusters and the Taub cluster in >>University of Illinois, for similar objectives in other classes of mate >> rials. For the calculation, a typical run will need around 4 to 8 nodes >>for approximately 24 hours. This project will only involve one user. >> Current: undetermined amount >>Justification: The code used in this project, LAMMPS, is a well-developed >>and well-maintained MPI-based parallel code. The code is actively updated >>and supported by Sandia National Lab. The code has been widely used by >>the molecular simulation community. The efficiency has been widely tested >>and accepted. Details can be found in the following link: >>http://lammps.sandia.gov/bench.html. >> >> Requested: 200000 >> >>A specific reason has been given: >>I only have ~40k hours left now, but my project need more time before the >>end of this quarter. >> >>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 John Blaas 07 Mar '16

07 Mar '16

Granted 125k for the remainder of Q2 JB On Fri, Mar 4, 2016 at 9:10 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Since time has been lost, I suggest we approve this request. > > Ray > > > > > > > > > On 3/3/16, 3:14 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: 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: 125000 >> >>A specific reason has been given: >>Numerous issues with Fusion made some long jobs to get stuck without producing any output. This consumed thousands of hours with unproductive result. If possible I would like to use additional time during the next month to complete some of the calculations already initiated, such as phonon spectra which are very time consuming. >> >>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. 04 Mar '16

04 Mar '16

Since time has been lost, I suggest we approve this request. Ray On 3/3/16, 3:14 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: 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: 125000 > >A specific reason has been given: >Numerous issues with Fusion made some long jobs to get stuck without producing any output. This consumed thousands of hours with unproductive result. If possible I would like to use additional time during the next month to complete some of the calculations already initiated, such as phonon spectra which are very time consuming. > >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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