July 2015 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 31 Jul '15

31 Jul '15

Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: MBM_CEES2 Title: Modeling Battery Materials CEES2 Description: In this work we will investigate the particles shape for non-stoichiometric as well as with dopants. We will perform theoretical work based on density functional theory using “VASP”, to simulate the equilibrium particle shapes of non-stoichiometric and doped LiMn2O4 particles, with the goal being an optimized particle shape that will provide both stability and good rate capability. Total energy calculations will be performed for different LiMn2O4 stoichiometries and compositions, in which Mn will be substituted with other candidate transition metals such as Ni, Mo, and Ti. This will require total energy calculations of surfaces (slab geometry) as well as corresponding bulk compositions. A second focus will be on investigation of the effect of the support and hence the interface/strain of epitaxial thin films of LiMn2O4 grown on single crystals, such as SrTiO3 and MgO for three crystallographic orientations (111) (100) and (110). Here we will focus on the interplay between Jahn-Teller distortion, Mn dissolution and Strain. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: The systems investigated in this project seem to show some instabilities with respect to the magnetization of the elements such Mn, Co and Ni. I am currently investigating a new approach in getting the lowest electronic ground state of these compounds, using the U-ramping method (DFT+U). With this technique a calculation that used to require a converged state with a specific U value, followed by single point calculation with no spin and with spin, now would require several calculations with U going from 0 to the desired U terminal value with small increments. Hence making these calculations more costly. The AIMD simulations are very demanding and the structures under investigation are still not converged. 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: MD_FeCr
by accounts＠lcrc.anl.gov 30 Jul '15

30 Jul '15

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: Yinbin Miao Applicant's institution: ANL Applicant's division: NE Project Name: MD_FeCr Project title: Molecular Dynamics Simulation of Radiation-induced Microstructural Modifications in Fe-Cr Alloys Associated funding: DoE Other Systems: None Science: Fe-Cr based alloys are regarded as the most important structural materials in both current and prospective nuclear reactors, mainly due to their exceptional radiation tolerance and high-temperature properties. In the extreme conditions such as elevated temperatures and high neutron flux, materials experience a series of modifications at microstructural level. As a result, the macroscopic mechanical and thermal properties are compromised. In order to better understand the fundamentals and mechanisms of these radiation-induced microstructural modifications in Fe-Cr based alloys, Molecular dynamic simulations are proposed to be performed to investigate the defects caused by radiation at atomic level. This effort will provide important information that would guide the development of advanced Fe-Cr based alloys that can be applied for next-generation nuclear systems. Project 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. 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. 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 class of materials. For the calculation, a typical run will need around 4 to 8 nodes . This project will only involve one user. Industry partnership: Project URL: Requested allocation: 450000 Q1: 0 Q2: 0 Q3: 0 Q4: 450000 Justification: Storage requirements: Enough 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 30 Jul '15

30 Jul '15

150k given and note sent to be used on Fusion. - JB On Thu, Jul 30, 2015 at 9:36 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This is a project that started in February, and is now using its time > after a slow start. Seems like a reasonable request. Lets provide the > 150K on Fusion. > > 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 7/29/15, 10:25 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: vmishra (Vivek Mishra) >> Project: QCP_VRTX >> Title: Structure of an isolated vortex near a quantum critical >>point >> Description: We study the structure of an isolated superconducting >>vortex near a quantum critical point. Our results will have a very broad >>impact. >>We extend the well established Eilenberger method for competing orders. >>We need to solve transport like equations for correlation function. I >>have developed and tested the code. Our preliminary results are very >>encouraging. Now we want calculate the local density of states near a >>vortex, which can be directly imaged using tunnelling spectroscopy. >>Technically, we will be solving a set of 32 coupled partial differential >>equations on a grid. Our code uses open mpi and uses some standard >>libraries to solve the differential equations. >> Current: undetermined amount >>Justification: >> >> Requested: 150000 >> >>A specific reason has been given: >>I need some time to address some the points raised by referees in one of >>the paper, we submitted. >> >>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. 30 Jul '15

30 Jul '15

This is a project that started in February, and is now using its time after a slow start. Seems like a reasonable request. Lets provide the 150K on Fusion. 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 7/29/15, 10:25 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: vmishra (Vivek Mishra) > Project: QCP_VRTX > Title: Structure of an isolated vortex near a quantum critical >point > Description: We study the structure of an isolated superconducting >vortex near a quantum critical point. Our results will have a very broad >impact. >We extend the well established Eilenberger method for competing orders. >We need to solve transport like equations for correlation function. I >have developed and tested the code. Our preliminary results are very >encouraging. Now we want calculate the local density of states near a >vortex, which can be directly imaged using tunnelling spectroscopy. >Technically, we will be solving a set of 32 coupled partial differential >equations on a grid. Our code uses open mpi and uses some standard >libraries to solve the differential equations. > Current: undetermined amount >Justification: > > Requested: 150000 > >A specific reason has been given: >I need some time to address some the points raised by referees in one of >the paper, we submitted. > >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 29 Jul '15

29 Jul '15

Hello, A change in allocation has been requested: Requester: vmishra (Vivek Mishra) Project: QCP_VRTX Title: Structure of an isolated vortex near a quantum critical point Description: We study the structure of an isolated superconducting vortex near a quantum critical point. Our results will have a very broad impact. We extend the well established Eilenberger method for competing orders. We need to solve transport like equations for correlation function. I have developed and tested the code. Our preliminary results are very encouraging. Now we want calculate the local density of states near a vortex, which can be directly imaged using tunnelling spectroscopy. Technically, we will be solving a set of 32 coupled partial differential equations on a grid. Our code uses open mpi and uses some standard libraries to solve the differential equations. Current: undetermined amount Justification: Requested: 150000 A specific reason has been given: I need some time to address some the points raised by referees in one of the paper, we submitted. 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 29 Jul '15

29 Jul '15

150k granted and note sent to run on Fusion - JB On Tue, Jul 28, 2015 at 4:50 PM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A change in allocation has been requested: > > Requester: kclau (Kah Chun Lau) > Project: Li_air_battery > Title: Computational studies of Li-Air battery components > Description: In the coming fiscal year (FY2015), we need 1200 000 core-hour to complete our project. We will complete our current on-going work and continue to explore different problems in Li-air batteries based on experimental input from our colleagues at ANL. To complete the current ongoing study (i.e. the effects of K-doping in carbon electrode to facilitate ORR in Li-O2 cell, solvation and solubility of Li2O2 and LiO2 molecule in DME electrolytes), our experience indicates that 100, 000 hours is required. > > For our new study at FY2015, the computational methods will involve largely AIMD (CPMD, VASP, CP2K) and DFT method (Gaussian09, VASP, Quantum Espresso). For Gaussian09, the DFT calculation scales well up to 8-16 processors and for 4-6 nodes is the optimal number of nodes for geometry optimization for system size below 100 atoms. We will require about 200,000 core hours to study the Nuclear Magnetic Resonances (NMR) properties of Li2O2 and LiO2 stoichiometric clusters at different electrolytes in solution phases. > > To extend our previous solvation study on LiO2 in DME electrolyte, we will study extend our study on the stability and solvation of LiO2 in different dielectric media with the representation of various electrolytes-based solution (e.g. DMSO, DMA, ionic liquids) based on both combined AIMD simulation and quantum thermochemistry calculations using VASP and Gaussian09 code. For a single Î“-point calculation with a total atom ~ 300-400 atoms AIMD simulation, a parallel efficiency of ~ 60% -75% can be achieved using 256 cores. Thus to explore a moderately large systems (~ 300 atoms) with simulation time up to ~ 5ps in 1 fs time step, 50 000-100 000 core-hour is needed to perform the tasks for each electrolyte. To study a few chosen bulk electrolytes AIMD simulation, this will need 500 000 core-hour to complete these computational intensive simulations. > > In addition to the studies on electrolytes, we will spend our significant efforts on LiO2 studies that directly related to our ANL colleaguesâ€™ future plan on the experimental studies in LiO2. Based on our understanding of LiO2 crystalline solid, we will carry out a systematic study on various low indexes stoichiometric and non-stoichiometric surfaces of LiO2 (in vacuum and with implicit solvent) to predict its thermodynamic equilibrium Wulff crystalline shapes based on DFT calculations which will take 150 000 core-hour. To extend our basic understanding of the crystal growth of LiO2, we will carry out a systematic study of a promising Li-metal alloy as a template growth for LiO2 crystal. Thus to construct a reasonable DFT model, a simulation cell of about 200-300 atom surface calculations within an optimal DFT accuracy is necessary, and it needs an extra 250 000 core-hour in this problem. > > In conclusion, this will need 1200 000 core-hour (1.2 Million core-hour) to complete all these problems in FY2015. > > Current: undetermined amount > Justification: For the details and evidence how to use the hours effectively, please see the project description and project report (FY2014). Further details of the scaling and the performance of the codes can be found as follows: > (1) VASP: http://cms.mpi.univie.ac.at/vasp/vasp/Performance_parallel_code_on_various_… > (2) CPMD: http://cpmd.org/documentation > (3) Gaussian09: http://www.gaussian.com/g_prod/g09_glance.htm > > > Requested: 200000 > > A specific reason has been given: > To complete an on-going five LiO2 VASP surface simulation (i.e. with system size of ~ 100 atoms for geometry optimization and two unfinished NEB calculations) with different stoichiometries that are needed for manuscript write-up. > > > 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 29 Jul '15

29 Jul '15

100k granted and note sent to use the blues biggpu and or Fusion. - JB On Tue, Jul 28, 2015 at 10:29 AM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A change in allocation has been requested: > > Requester: rbenedek (Roy Benedek) > Project: LiBattModeling > Title: Lithium-Ion Battery Electrode Modeling > Description: We will perform simulations to evaluate substitutions such as Mo and Ru to partially replace Mn in the Li2MnO3 component of xLi2MnO3•(1-x)LiMO2 composites. The simplest choices of M are M=Co and M=Mn0.5Ni0.5. Relevant replacement fractions may lie in the range y=0.25 to 0.50; higher values may result in a structure significantly different from that of xLi2MnO3•(1-x)LiMO2. > > A. Stability. Simulations will be performed to elucidate the structure and stability of Li2(M’yMn1-y)O3, both separately and in xLi2(M’yMn1-y)O3•(1-x)LiMO2 composites. Of interest, for example, would be determination of the pseudo-binary phase diagram of Li2(M’yMn1-y)O3 in the monoclinic structure. Although a full phase diagram calculation (e.g., by the cluster expansion method) would require a huge computational effort, perhaps some features of the phase diagram can be established with only moderate effort. > > B. Migration of M’. Since the migration from the metal layer to the lithium layer in the activated standard material xLi2MnO3•(1-x)LiMO2 leads to degradation, stability of M’ against such degradation is desired. Simulation of the energy along a migration path between octahedral and tetrahedral sites will provide an indication of the stability of M’ candidates in tetrahedral sites. > > C. The performance of M’ in xLi2(M’yMn1-y)O3•(1-x)LiMO2 cathodes depends on the redox energies associated with M’. Simulations of the voltage as a function of delithiation for Li2(M’yMn1-y)O3, both as an isolated system and as part of a composite, will provide an estimate of the capacity and energy density as a function of upper charge voltage. > > Current: undetermined amount > Justification: The VASP software employed in this work is known to provide relatively good scaling, for the types of simulations proposed, up to a number of cores roughly equal to the number of atoms in the periodic cell. Typically, our cells include up to about 400 atoms. > > Requested: 100000 > > A specific reason has been given: > John Low has recently compiled the beta test form of the GPU version of VASP (which we have access to through my VASP license), and tests are desired. My allocation (and that of my collaborator, Hakim Iddir) for the current allocation year, however, are exhausted. I am therefore requesting a supplemental allocation to enable me to test the GPU form of 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 28 Jul '15

28 Jul '15

Hello, A change in allocation has been requested: Requester: kclau (Kah Chun Lau) Project: Li_air_battery Title: Computational studies of Li-Air battery components Description: In the coming fiscal year (FY2015), we need 1200 000 core-hour to complete our project. We will complete our current on-going work and continue to explore different problems in Li-air batteries based on experimental input from our colleagues at ANL. To complete the current ongoing study (i.e. the effects of K-doping in carbon electrode to facilitate ORR in Li-O2 cell, solvation and solubility of Li2O2 and LiO2 molecule in DME electrolytes), our experience indicates that 100, 000 hours is required. For our new study at FY2015, the computational methods will involve largely AIMD (CPMD, VASP, CP2K) and DFT method (Gaussian09, VASP, Quantum Espresso). For Gaussian09, the DFT calculation scales well up to 8-16 processors and for 4-6 nodes is the optimal number of nodes for geometry optimization for system size below 100 atoms. We will require about 200,000 core hours to study the Nuclear Magnetic Resonances (NMR) properties of Li2O2 and LiO2 stoichiometric clusters at different electrolytes in solution phases. To extend our previous solvation study on LiO2 in DME electrolyte, we will study extend our study on the stability and solvation of LiO2 in different dielectric media with the representation of various electrolytes-based solution (e.g. DMSO, DMA, ionic liquids) based on both combined AIMD simulation and quantum thermochemistry calculations using VASP and Gaussian09 code. For a single Γ-point calculation with a total atom ~ 300-400 atoms AIMD simulation, a parallel efficiency of ~ 60% -75% can be achieved using 256 cores. Thus to explore a moderately large systems (~ 300 atoms) with simulation time up to ~ 5ps in 1 fs time step, 50 000-100 000 core-hour is needed to perform the tasks for each electrolyte. To study a few chosen bulk electrolytes AIMD simulation, this will need 500 000 core-hour to complete these computational intensive simulations. In addition to the studies on electrolytes, we will spend our significant efforts on LiO2 studies that directly related to our ANL colleagues’ future plan on the experimental studies in LiO2. Based on our understanding of LiO2 crystalline solid, we will carry out a systematic study on various low indexes stoichiometric and non-stoichiometric surfaces of LiO2 (in vacuum and with implicit solvent) to predict its thermodynamic equilibrium Wulff crystalline shapes based on DFT calculations which will take 150 000 core-hour. To extend our basic understanding of the crystal growth of LiO2, we will carry out a systematic study of a promising Li-metal alloy as a template growth for LiO2 crystal. Thus to construct a reasonable DFT model, a simulation cell of about 200-300 atom surface calculations within an optimal DFT accuracy is necessary, and it needs an extra 250 000 core-hour in this problem. In conclusion, this will need 1200 000 core-hour (1.2 Million core-hour) to complete all these problems in FY2015. Current: undetermined amount Justification: For the details and evidence how to use the hours effectively, please see the project description and project report (FY2014). Further details of the scaling and the performance of the codes can be found as follows: (1) VASP: http://cms.mpi.univie.ac.at/vasp/vasp/Performance_parallel_code_on_various_… (2) CPMD: http://cpmd.org/documentation (3) Gaussian09: http://www.gaussian.com/g_prod/g09_glance.htm Requested: 200000 A specific reason has been given: To complete an on-going five LiO2 VASP surface simulation (i.e. with system size of ~ 100 atoms for geometry optimization and two unfinished NEB calculations) with different stoichiometries that are needed for manuscript write-up. 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 28 Jul '15

28 Jul '15

Hello, A change in allocation has been requested: Requester: rbenedek (Roy Benedek) Project: LiBattModeling Title: Lithium-Ion Battery Electrode Modeling Description: We will perform simulations to evaluate substitutions such as Mo and Ru to partially replace Mn in the Li2MnO3 component of xLi2MnO3•(1-x)LiMO2 composites. The simplest choices of M are M=Co and M=Mn0.5Ni0.5. Relevant replacement fractions may lie in the range y=0.25 to 0.50; higher values may result in a structure significantly different from that of xLi2MnO3•(1-x)LiMO2. A. Stability. Simulations will be performed to elucidate the structure and stability of Li2(M’yMn1-y)O3, both separately and in xLi2(M’yMn1-y)O3•(1-x)LiMO2 composites. Of interest, for example, would be determination of the pseudo-binary phase diagram of Li2(M’yMn1-y)O3 in the monoclinic structure. Although a full phase diagram calculation (e.g., by the cluster expansion method) would require a huge computational effort, perhaps some features of the phase diagram can be established with only moderate effort. B. Migration of M’. Since the migration from the metal layer to the lithium layer in the activated standard material xLi2MnO3•(1-x)LiMO2 leads to degradation, stability of M’ against such degradation is desired. Simulation of the energy along a migration path between octahedral and tetrahedral sites will provide an indication of the stability of M’ candidates in tetrahedral sites. C. The performance of M’ in xLi2(M’yMn1-y)O3•(1-x)LiMO2 cathodes depends on the redox energies associated with M’. Simulations of the voltage as a function of delithiation for Li2(M’yMn1-y)O3, both as an isolated system and as part of a composite, will provide an estimate of the capacity and energy density as a function of upper charge voltage. Current: undetermined amount Justification: The VASP software employed in this work is known to provide relatively good scaling, for the types of simulations proposed, up to a number of cores roughly equal to the number of atoms in the periodic cell. Typically, our cells include up to about 400 atoms. Requested: 100000 A specific reason has been given: John Low has recently compiled the beta test form of the GPU version of VASP (which we have access to through my VASP license), and tests are desired. My allocation (and that of my collaborator, Hakim Iddir) for the current allocation year, however, are exhausted. I am therefore requesting a supplemental allocation to enable me to test the GPU form of VASP. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] Project Request: Solar_EPR
by John Blaas 27 Jul '15

27 Jul '15

Saw no objections so I created the project and granted them 150k to start with - JB On Mon, Jul 27, 2015 at 2:24 PM, John Blaas <wilshire(a)mcs.anl.gov> wrote: > I'll assign it as A:Mat Sci with Larry Curtiss as the POC, unless > anyone objects. > > - JB > > > On Mon, Jul 27, 2015 at 2:15 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: >> In that case we could start them with 150K on Fusion, letting them know >> that is where they should run in FY15. >> >> Ray

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