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

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

27 Jul '15

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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Re: [allocations-admins] Project Request: Solar_EPR
by Bair, Raymond A. 27 Jul '15

27 Jul '15

In that case we could start them with 150K on Fusion, letting them know that is where they should run in FY15. Ray On 7/27/15, 1:56 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Low, John J." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jlow(a)mcs.anl.gov> wrote: >Yes! > >See attached. > >It would be nice to get objects or source to build with a faster >interconnect. > >John J. Low >Principal Computational Science Specialist >Computing, Environment and Life Sciences >Building 240, 2143 >9700 South Cass Avenue >Argonne National Laboratory >Argonne, IL 60439. >630-252-0045 >www.linkedin.com/pub/john-low/15/8b0/5aa/ > > > > > > >-----Original Message----- >From: <allocations-admins-bounces(a)lcrc.anl.gov> on behalf of "Bair, >Raymond A." <rbair(a)anl.gov> >Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> >Date: Monday, July 27, 2015 at 1:53 PM >To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> >Subject: Re: [allocations-admins] Project Request: Solar_EPR > >>Can they run on Fusion this quarter? >> >>To burn 400K on Fusion would require using 35 nodes continuously for 60 >>days. Suggest we start them with 150K and see how far they get in 2 >>months. >> >>Suggest POC as Wagner. >> >>----------------------------------------- >>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 7/27/15, 10:36 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf >>of John Blaas" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of >>wilshire(a)mcs.anl.gov> wrote: >> >>>All, >>> >>>I had to enter this one manually since Oleg couldn't get the project >>>site to accept his request so I added it in myself. We'll continue >>>debugging the issue once Ti returns from vacation. >>> >>>========== >>> >>>A new project on the LCRC cluster has been requested. Please forward >>>the information on to the LCRC Allocation sub-committee. >>> >>> >>> Applicant's name: Oleg Poluektov >>>Applicant's institution: ANL >>> Applicant's division: CSE >>> Project Name: Solar_EPR >>> Project title: Solar energy conversion in organic >>>photovoltaics >>> Associated funding: DOE Division of Chemical Sciences, >>>Geosciences, and Biosciences >>> Other Systems: >>> Science: This work is focused on the elucidating the >>>electronic structures of donor-acceptor polymers which are the most >>>promising solar conversion material for organic photovoltaic devices. >>>A key process of the solar energy conversion in organic photovoltaics >>>is the initial charge separation. Stronger delocalization of the >>>positive polaron on the polymer minimizes wasteful charge >>>recombination. The delocalization correlates with solar energy >>>conversion efficiency and is determined by the electronic structures >>>of the organic molecules. The first aim is to use Density Functional >>>Theory (DFT) to evaluate the extent of polaron delocalization on these >>>donor-acceptor polymers. The second aim is to explore the effect of >>>solvent and conformation on the calculated magnetic resonance >>>parameters in order to assess the feasibility of this approach for >>>modeling the bulk polymers. These results will facilitate >>>interpretation of our multifrequency Electron Paramagnetic Resonance >>>(EPR) data of polymer fullerene bulk heterojunction (BHJ) solar cells. >>>This study will provide a rationale for design of efficient BHJ >>>blends. >>> >>> Project description: We are evaluating the effect of modifying >>>the polymer portion of the BHJ solarcells to increase the >>>delocalization of positive polaron, which correlates with solar energy >>>conversion efficiency. Prior work suggested delocalization ranged over >>>multiple subunits; up to 60 A. However, due to our existing >>>computational power we were not able to assess larger structures. >>>Furthermore, test calculations indicated sensitivity to both >>>conformation and external charges. The current work seeks to >>>investigate a series of recently synthesized polymers and to include >>>longer oligomers to test the limits of the delocalization.We intend to >>>run a series of gas-phase model DFT optimizations to determine the low >>>energy polymer conformations using standard ab initio optimization >>>codes such as Gaussian09, GAMESS, or NWCHEM. This will also allow us >>>to generate a set of conformers likely to be present in the >>>experimental samples. The resultant conformations will be used to >>>calculate EPR parameters (g-tensors and hyperfine coupling constants) >>>using Orca 3.0.3. Oligomers of varying length will be investigated to >>>evaluate delocalization ranges and sensitivity of electronic structure >>>parameters to oligomer length. The initial structure building, >>>monomer and dimer test calculations, and analysis of spin densities >>>will be carried out on our lab computers. The optimization subroutines >>>of NWCHEM, Gaussian09, and GAMESS are highly parallelized. Orca 3.0.3 >>>is a highly accurate program for calculating EPR parameters. It has >>>recently been installed on fusion. Benchmarks on a small local >>>workstation with Orca showed good scaling up to 16 processors for the >>>EPR parameter subroutines. Test calculations performed on this small >>>workstation for the largest oligomer we calculated so far took about >>>200 (small basis set) to 20,000 (large basis set) CPU hours for >>>optimization and frequency calculations. The EPR parameter >>>calculation (g-tensor and hyperfine calculations) took 1200 CPU hours. >>>Calculations for 10 oligomers with an anticipated six potential >>>conformations for each requiring 12,000 (200*10*6) for the initial set >>>of calculations and an additional 200,000 CPU hours for the larger >>>basis set calculation for the lowest energy conformation of each >>>oligomer. The EPR parameter calculations will take 72,000 (1200*10*6) >>>CPU hours. This totals to 284,000 CPU hours. Considering that these >>>numbers are for a system slightly smaller in size to those proposed >>>here, 400,000 CPU hours seems to be a reasonable estimate. >>> >>> Industry partnership: >>> Project URL: >>> Requested allocation: 400,000 >>> Q1: 0 >>> Q2: 0 >>> Q3: 0 >>> Q4: 400,000 >>> Justification: >>> Storage requirements: 1TB >>> >>> >>>The requester has used undetermined amount hours of their initial >>>startup project. >>> >>>In addition to approving an initial amount, please specify a Category >>>and Subcategory for this project. For a list of the current selection >>>of approved categories, please see: >>> >>> https://wiki.lcrc.anl.gov/wiki/Processes/Categories >>> >>>Once the Allocation committee has approved the project, please go to >>>the Project Management page to create it: >>> >>>https://accounts.lcrc.anl.gov/projects.php >>> >>>Thank You, >>>The LCRC Accounts System >>>_______________________________________________ >>>allocations-admins mailing list >>>allocations-admins(a)lcrc.anl.gov >>>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins >> >>_______________________________________________ >>allocations-admins mailing list >>allocations-admins(a)lcrc.anl.gov >>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins >

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

27 Jul '15

Project created and allocation granted! - JB On Mon, Jul 27, 2015 at 1:48 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This looks reasonable. OK to approve. POC would be Curtiss. > > ----------------------------------------- > 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 7/23/15, 6:19 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of > accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf > of accounts(a)lcrc.anl.gov> wrote: > >>Hello, >> >>A new project on the LCRC cluster has been requested. Please forward >>the information on to the LCRC Allocation sub-committee. >> >> Applicant's name: Ivan Sadovskyy >>Applicant's institution: ANL >> Applicant's division: MSD >> Project Name: perc >> Project title: Optimizing superconductor transport properties >>through large-scale simulation >> Associated funding: SciDAC >> Other Systems: Cooley @ ALCF, 100000 node-hours >> Science: The SciDAC partnership Optimizing >>superconductor transport properties through large-scale simulation >>(OSCon) was established in September 2012. The main objective of this >>project is to develop and apply novel methods for optimizing >>superconductors for energy applications using large-scale computational >>algorithms and tools. The resulting numerical tools will pave the way for >>a systematic method to design superconductors with high critical >>currents. So far the quest for optimal superconductors with respect to >>largest critical current was only conducted via the Edisonian process of >>laborious experimental trial and error. The overall project is carried >>out in collaboration with SciDAC Institutes using large-scale computation >>and leveraging DOEâ€™s leadership-class computing facilities. >> Project description: -- Solution of the Ginzburg-Landau equations in >>unstructured mesh. Usage of link variables in finite-element method to >>simulate large external magnetic field >>C++/Python >> >>-- Analysis of the vortex dynamics in two-component media (typically >>superconducting and non-superconducting components) near percolation >>threshold >>Python >> >>We plan to test a scalability of the unstructured FE code with link >>variables, which requires ~30000 core-hours. The previous implementation >>of the code in structured grid shows a great performance on GPU-based >>clusters, see http://arxiv.org/abs/1409.8340 for details. >> >>We plan to make a statistical analysis of vortex dynamics in >>two-component media, which requires ~20000 core-hours >> >>Expected number of project members: 2-3 >> >> >> Industry partnership: AMSC, SuperPower >> Project URL: http://oscon-scidac.org/ >> Requested allocation: 50000 >> Q1: 0 >> Q2: 0 >> Q3: 0 >> Q4: 50000 >> Justification: >> Storage requirements: 1 TB should be more then 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 > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins -- John Blaas Sr HPC Systems Administrator Computing, Environment and Life Sciences Building 240, 2141 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-1177

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Re: [allocations-admins] Project Request: Solar_EPR
by Low, John J. 27 Jul '15

27 Jul '15

Yes! See attached. It would be nice to get objects or source to build with a faster interconnect. John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/ -----Original Message----- From: <allocations-admins-bounces(a)lcrc.anl.gov> on behalf of "Bair, Raymond A." <rbair(a)anl.gov> Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Date: Monday, July 27, 2015 at 1:53 PM To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Subject: Re: [allocations-admins] Project Request: Solar_EPR >Can they run on Fusion this quarter? > >To burn 400K on Fusion would require using 35 nodes continuously for 60 >days. Suggest we start them with 150K and see how far they get in 2 >months. > >Suggest POC as Wagner. > >----------------------------------------- >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 7/27/15, 10:36 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf >of John Blaas" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of >wilshire(a)mcs.anl.gov> wrote: > >>All, >> >>I had to enter this one manually since Oleg couldn't get the project >>site to accept his request so I added it in myself. We'll continue >>debugging the issue once Ti returns from vacation. >> >>========== >> >>A new project on the LCRC cluster has been requested. Please forward >>the information on to the LCRC Allocation sub-committee. >> >> >> Applicant's name: Oleg Poluektov >>Applicant's institution: ANL >> Applicant's division: CSE >> Project Name: Solar_EPR >> Project title: Solar energy conversion in organic >>photovoltaics >> Associated funding: DOE Division of Chemical Sciences, >>Geosciences, and Biosciences >> Other Systems: >> Science: This work is focused on the elucidating the >>electronic structures of donor-acceptor polymers which are the most >>promising solar conversion material for organic photovoltaic devices. >>A key process of the solar energy conversion in organic photovoltaics >>is the initial charge separation. Stronger delocalization of the >>positive polaron on the polymer minimizes wasteful charge >>recombination. The delocalization correlates with solar energy >>conversion efficiency and is determined by the electronic structures >>of the organic molecules. The first aim is to use Density Functional >>Theory (DFT) to evaluate the extent of polaron delocalization on these >>donor-acceptor polymers. The second aim is to explore the effect of >>solvent and conformation on the calculated magnetic resonance >>parameters in order to assess the feasibility of this approach for >>modeling the bulk polymers. These results will facilitate >>interpretation of our multifrequency Electron Paramagnetic Resonance >>(EPR) data of polymer fullerene bulk heterojunction (BHJ) solar cells. >>This study will provide a rationale for design of efficient BHJ >>blends. >> >> Project description: We are evaluating the effect of modifying >>the polymer portion of the BHJ solarcells to increase the >>delocalization of positive polaron, which correlates with solar energy >>conversion efficiency. Prior work suggested delocalization ranged over >>multiple subunits; up to 60 A. However, due to our existing >>computational power we were not able to assess larger structures. >>Furthermore, test calculations indicated sensitivity to both >>conformation and external charges. The current work seeks to >>investigate a series of recently synthesized polymers and to include >>longer oligomers to test the limits of the delocalization.We intend to >>run a series of gas-phase model DFT optimizations to determine the low >>energy polymer conformations using standard ab initio optimization >>codes such as Gaussian09, GAMESS, or NWCHEM. This will also allow us >>to generate a set of conformers likely to be present in the >>experimental samples. The resultant conformations will be used to >>calculate EPR parameters (g-tensors and hyperfine coupling constants) >>using Orca 3.0.3. Oligomers of varying length will be investigated to >>evaluate delocalization ranges and sensitivity of electronic structure >>parameters to oligomer length. The initial structure building, >>monomer and dimer test calculations, and analysis of spin densities >>will be carried out on our lab computers. The optimization subroutines >>of NWCHEM, Gaussian09, and GAMESS are highly parallelized. Orca 3.0.3 >>is a highly accurate program for calculating EPR parameters. It has >>recently been installed on fusion. Benchmarks on a small local >>workstation with Orca showed good scaling up to 16 processors for the >>EPR parameter subroutines. Test calculations performed on this small >>workstation for the largest oligomer we calculated so far took about >>200 (small basis set) to 20,000 (large basis set) CPU hours for >>optimization and frequency calculations. The EPR parameter >>calculation (g-tensor and hyperfine calculations) took 1200 CPU hours. >>Calculations for 10 oligomers with an anticipated six potential >>conformations for each requiring 12,000 (200*10*6) for the initial set >>of calculations and an additional 200,000 CPU hours for the larger >>basis set calculation for the lowest energy conformation of each >>oligomer. The EPR parameter calculations will take 72,000 (1200*10*6) >>CPU hours. This totals to 284,000 CPU hours. Considering that these >>numbers are for a system slightly smaller in size to those proposed >>here, 400,000 CPU hours seems to be a reasonable estimate. >> >> Industry partnership: >> Project URL: >> Requested allocation: 400,000 >> Q1: 0 >> Q2: 0 >> Q3: 0 >> Q4: 400,000 >> Justification: >> Storage requirements: 1TB >> >> >>The requester has used undetermined amount hours of their initial >>startup project. >> >>In addition to approving an initial amount, please specify a Category >>and Subcategory for this project. For a list of the current selection >>of approved categories, please see: >> >> https://wiki.lcrc.anl.gov/wiki/Processes/Categories >> >>Once the Allocation committee has approved the project, please go to >>the Project Management page to create it: >> >>https://accounts.lcrc.anl.gov/projects.php >> >>Thank You, >>The LCRC Accounts System >>_______________________________________________ >>allocations-admins mailing list >>allocations-admins(a)lcrc.anl.gov >>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] Project Request: Solar_EPR
by Bair, Raymond A. 27 Jul '15

27 Jul '15

Can they run on Fusion this quarter? To burn 400K on Fusion would require using 35 nodes continuously for 60 days. Suggest we start them with 150K and see how far they get in 2 months. Suggest POC as Wagner. ----------------------------------------- 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 7/27/15, 10:36 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of John Blaas" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of wilshire(a)mcs.anl.gov> wrote: >All, > >I had to enter this one manually since Oleg couldn't get the project >site to accept his request so I added it in myself. We'll continue >debugging the issue once Ti returns from vacation. > >========== > >A new project on the LCRC cluster has been requested. Please forward >the information on to the LCRC Allocation sub-committee. > > > Applicant's name: Oleg Poluektov >Applicant's institution: ANL > Applicant's division: CSE > Project Name: Solar_EPR > Project title: Solar energy conversion in organic photovoltaics > Associated funding: DOE Division of Chemical Sciences, >Geosciences, and Biosciences > Other Systems: > Science: This work is focused on the elucidating the >electronic structures of donor-acceptor polymers which are the most >promising solar conversion material for organic photovoltaic devices. >A key process of the solar energy conversion in organic photovoltaics >is the initial charge separation. Stronger delocalization of the >positive polaron on the polymer minimizes wasteful charge >recombination. The delocalization correlates with solar energy >conversion efficiency and is determined by the electronic structures >of the organic molecules. The first aim is to use Density Functional >Theory (DFT) to evaluate the extent of polaron delocalization on these >donor-acceptor polymers. The second aim is to explore the effect of >solvent and conformation on the calculated magnetic resonance >parameters in order to assess the feasibility of this approach for >modeling the bulk polymers. These results will facilitate >interpretation of our multifrequency Electron Paramagnetic Resonance >(EPR) data of polymer fullerene bulk heterojunction (BHJ) solar cells. >This study will provide a rationale for design of efficient BHJ >blends. > > Project description: We are evaluating the effect of modifying >the polymer portion of the BHJ solarcells to increase the >delocalization of positive polaron, which correlates with solar energy >conversion efficiency. Prior work suggested delocalization ranged over >multiple subunits; up to 60 A. However, due to our existing >computational power we were not able to assess larger structures. >Furthermore, test calculations indicated sensitivity to both >conformation and external charges. The current work seeks to >investigate a series of recently synthesized polymers and to include >longer oligomers to test the limits of the delocalization.We intend to >run a series of gas-phase model DFT optimizations to determine the low >energy polymer conformations using standard ab initio optimization >codes such as Gaussian09, GAMESS, or NWCHEM. This will also allow us >to generate a set of conformers likely to be present in the >experimental samples. The resultant conformations will be used to >calculate EPR parameters (g-tensors and hyperfine coupling constants) >using Orca 3.0.3. Oligomers of varying length will be investigated to >evaluate delocalization ranges and sensitivity of electronic structure >parameters to oligomer length. The initial structure building, >monomer and dimer test calculations, and analysis of spin densities >will be carried out on our lab computers. The optimization subroutines >of NWCHEM, Gaussian09, and GAMESS are highly parallelized. Orca 3.0.3 >is a highly accurate program for calculating EPR parameters. It has >recently been installed on fusion. Benchmarks on a small local >workstation with Orca showed good scaling up to 16 processors for the >EPR parameter subroutines. Test calculations performed on this small >workstation for the largest oligomer we calculated so far took about >200 (small basis set) to 20,000 (large basis set) CPU hours for >optimization and frequency calculations. The EPR parameter >calculation (g-tensor and hyperfine calculations) took 1200 CPU hours. >Calculations for 10 oligomers with an anticipated six potential >conformations for each requiring 12,000 (200*10*6) for the initial set >of calculations and an additional 200,000 CPU hours for the larger >basis set calculation for the lowest energy conformation of each >oligomer. The EPR parameter calculations will take 72,000 (1200*10*6) >CPU hours. This totals to 284,000 CPU hours. Considering that these >numbers are for a system slightly smaller in size to those proposed >here, 400,000 CPU hours seems to be a reasonable estimate. > > Industry partnership: > Project URL: > Requested allocation: 400,000 > Q1: 0 > Q2: 0 > Q3: 0 > Q4: 400,000 > Justification: > Storage requirements: 1TB > > >The requester has used undetermined amount hours of their initial >startup project. > >In addition to approving an initial amount, please specify a Category >and Subcategory for this project. For a list of the current selection >of approved categories, please see: > > https://wiki.lcrc.anl.gov/wiki/Processes/Categories > >Once the Allocation committee has approved the project, please go to >the Project Management page to create it: > >https://accounts.lcrc.anl.gov/projects.php > >Thank You, >The LCRC Accounts System >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Request: perc
by Bair, Raymond A. 27 Jul '15

27 Jul '15

This looks reasonable. OK to approve. POC would be Curtiss. ----------------------------------------- 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 7/23/15, 6:19 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: >Hello, > >A new project on the LCRC cluster has been requested. Please forward >the information on to the LCRC Allocation sub-committee. > > Applicant's name: Ivan Sadovskyy >Applicant's institution: ANL > Applicant's division: MSD > Project Name: perc > Project title: Optimizing superconductor transport properties >through large-scale simulation > Associated funding: SciDAC > Other Systems: Cooley @ ALCF, 100000 node-hours > Science: The SciDAC partnership Optimizing >superconductor transport properties through large-scale simulation >(OSCon) was established in September 2012. The main objective of this >project is to develop and apply novel methods for optimizing >superconductors for energy applications using large-scale computational >algorithms and tools. The resulting numerical tools will pave the way for >a systematic method to design superconductors with high critical >currents. So far the quest for optimal superconductors with respect to >largest critical current was only conducted via the Edisonian process of >laborious experimental trial and error. The overall project is carried >out in collaboration with SciDAC Institutes using large-scale computation >and leveraging DOEâ€™s leadership-class computing facilities. > Project description: -- Solution of the Ginzburg-Landau equations in >unstructured mesh. Usage of link variables in finite-element method to >simulate large external magnetic field >C++/Python > >-- Analysis of the vortex dynamics in two-component media (typically >superconducting and non-superconducting components) near percolation >threshold >Python > >We plan to test a scalability of the unstructured FE code with link >variables, which requires ~30000 core-hours. The previous implementation >of the code in structured grid shows a great performance on GPU-based >clusters, see http://arxiv.org/abs/1409.8340 for details. > >We plan to make a statistical analysis of vortex dynamics in >two-component media, which requires ~20000 core-hours > >Expected number of project members: 2-3 > > > Industry partnership: AMSC, SuperPower > Project URL: http://oscon-scidac.org/ > Requested allocation: 50000 > Q1: 0 > Q2: 0 > Q3: 0 > Q4: 50000 > Justification: > Storage requirements: 1 TB should be more then 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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Project Request: Solar_EPR
by John Blaas 27 Jul '15

27 Jul '15

All, I had to enter this one manually since Oleg couldn't get the project site to accept his request so I added it in myself. We'll continue debugging the issue once Ti returns from vacation. ========== A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Oleg Poluektov Applicant's institution: ANL Applicant's division: CSE Project Name: Solar_EPR Project title: Solar energy conversion in organic photovoltaics Associated funding: DOE Division of Chemical Sciences, Geosciences, and Biosciences Other Systems: Science: This work is focused on the elucidating the electronic structures of donor-acceptor polymers which are the most promising solar conversion material for organic photovoltaic devices. A key process of the solar energy conversion in organic photovoltaics is the initial charge separation. Stronger delocalization of the positive polaron on the polymer minimizes wasteful charge recombination. The delocalization correlates with solar energy conversion efficiency and is determined by the electronic structures of the organic molecules. The first aim is to use Density Functional Theory (DFT) to evaluate the extent of polaron delocalization on these donor-acceptor polymers. The second aim is to explore the effect of solvent and conformation on the calculated magnetic resonance parameters in order to assess the feasibility of this approach for modeling the bulk polymers. These results will facilitate interpretation of our multifrequency Electron Paramagnetic Resonance (EPR) data of polymer fullerene bulk heterojunction (BHJ) solar cells. This study will provide a rationale for design of efficient BHJ blends. Project description: We are evaluating the effect of modifying the polymer portion of the BHJ solarcells to increase the delocalization of positive polaron, which correlates with solar energy conversion efficiency. Prior work suggested delocalization ranged over multiple subunits; up to 60 A. However, due to our existing computational power we were not able to assess larger structures. Furthermore, test calculations indicated sensitivity to both conformation and external charges. The current work seeks to investigate a series of recently synthesized polymers and to include longer oligomers to test the limits of the delocalization.We intend to run a series of gas-phase model DFT optimizations to determine the low energy polymer conformations using standard ab initio optimization codes such as Gaussian09, GAMESS, or NWCHEM. This will also allow us to generate a set of conformers likely to be present in the experimental samples. The resultant conformations will be used to calculate EPR parameters (g-tensors and hyperfine coupling constants) using Orca 3.0.3. Oligomers of varying length will be investigated to evaluate delocalization ranges and sensitivity of electronic structure parameters to oligomer length. The initial structure building, monomer and dimer test calculations, and analysis of spin densities will be carried out on our lab computers. The optimization subroutines of NWCHEM, Gaussian09, and GAMESS are highly parallelized. Orca 3.0.3 is a highly accurate program for calculating EPR parameters. It has recently been installed on fusion. Benchmarks on a small local workstation with Orca showed good scaling up to 16 processors for the EPR parameter subroutines. Test calculations performed on this small workstation for the largest oligomer we calculated so far took about 200 (small basis set) to 20,000 (large basis set) CPU hours for optimization and frequency calculations. The EPR parameter calculation (g-tensor and hyperfine calculations) took 1200 CPU hours. Calculations for 10 oligomers with an anticipated six potential conformations for each requiring 12,000 (200*10*6) for the initial set of calculations and an additional 200,000 CPU hours for the larger basis set calculation for the lowest energy conformation of each oligomer. The EPR parameter calculations will take 72,000 (1200*10*6) CPU hours. This totals to 284,000 CPU hours. Considering that these numbers are for a system slightly smaller in size to those proposed here, 400,000 CPU hours seems to be a reasonable estimate. Industry partnership: Project URL: Requested allocation: 400,000 Q1: 0 Q2: 0 Q3: 0 Q4: 400,000 Justification: Storage requirements: 1TB 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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[LCRC Accounts] Project Request: Test
by accounts＠lcrc.anl.gov 24 Jul '15

24 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: Ti Leggett Applicant's institution: ANL Applicant's division: CLS Project Name: Test Project title: Test Associated funding: Me Other Systems: Science: Test Project description: Test Industry partnership: Project URL: Requested allocation: 1 Q1: 0 Q2: 0 Q3: 0 Q4: 1 Justification: Test Storage requirements: None 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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[LCRC Accounts] Project Request: perc
by accounts＠lcrc.anl.gov 23 Jul '15

23 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: Ivan Sadovskyy Applicant's institution: ANL Applicant's division: MSD Project Name: perc Project title: Optimizing superconductor transport properties through large-scale simulation Associated funding: SciDAC Other Systems: Cooley @ ALCF, 100000 node-hours Science: The SciDAC partnership Optimizing superconductor transport properties through large-scale simulation (OSCon) was established in September 2012. The main objective of this project is to develop and apply novel methods for optimizing superconductors for energy applications using large-scale computational algorithms and tools. The resulting numerical tools will pave the way for a systematic method to design superconductors with high critical currents. So far the quest for optimal superconductors with respect to largest critical current was only conducted via the Edisonian process of laborious experimental trial and error. The overall project is carried out in collaboration with SciDAC Institutes using large-scale computation and leveraging DOE’s leadership-class computing facilities. Project description: -- Solution of the Ginzburg-Landau equations in unstructured mesh. Usage of link variables in finite-element method to simulate large external magnetic field C++/Python -- Analysis of the vortex dynamics in two-component media (typically superconducting and non-superconducting components) near percolation threshold Python We plan to test a scalability of the unstructured FE code with link variables, which requires ~30000 core-hours. The previous implementation of the code in structured grid shows a great performance on GPU-based clusters, see http://arxiv.org/abs/1409.8340 for details. We plan to make a statistical analysis of vortex dynamics in two-component media, which requires ~20000 core-hours Expected number of project members: 2-3 Industry partnership: AMSC, SuperPower Project URL: http://oscon-scidac.org/ Requested allocation: 50000 Q1: 0 Q2: 0 Q3: 0 Q4: 50000 Justification: Storage requirements: 1 TB should be more then 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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New LCRC report submitted for Nek5000
by support＠lcrc.anl.gov 22 Jul '15

22 Jul '15

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2015/?project=Nek5000

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