November 2010 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] [LCRC Accounts] Project Request: aimd_catalysis
by John Valdes 16 Nov '10

16 Nov '10

On Tue, Nov 16, 2010 at 04:27:09PM -0600, Bair, Raymond A. wrote: > This looks like a solid request. > > Lets go ahead with 100K for the first half, hoping that John can use at > least 50K by December 31st. OK. What shall I use for Cat:Subcat; P:Chem? Would POC be Larry Curtiss or someone else? Priority 4 (since John is LCRC/MCS)? John > On 11/16/10 3:57 PM, "John Valdes" <valdes(a)mcs.anl.gov> wrote: > > > We haven't made a decision on this new project request. By that, are > > we saying that this person doesn't know what he's talking about? :) > > > > John > > > > On Fri, Oct 29, 2010 at 02:45:38PM -0500, 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: John J. Low > >> Applicant's institution: ANL > >> Applicant's division: MCS > >> Project Name: aimd_catalysis > >> Project title: Ab Initio Molecular Dynamics for Catalysis of > >> Biomass to Fuels > >> Associated funding: Department of Energy, Office of Science, and Office > >> of Basic Energy Sciences > >> Other Systems: None > >> Science: Since the catalytic conversion of biomass occurs in > >> the aqueous phases, water will be intimately involved with the reaction > >> mechanisms. Ab Initio Molecular Dynamics allows for the quantum mechanical > >> simulation of reaction mechanisms in aqueous phases under reaction conditions > >> such as low pH and high temperature (~500K). Metadynamics accelerates the > >> molecular dynamics along collective variables and enables the mapping of the > >> free energy surfaces from reactants to products with trajectories covering > >> several picoseconds. These trajectories reveal the reaction mechanism and > >> estimate the free energies of activation for competing pathways. This > >> project will model the acid catalyzed decomposition of glucose to > >> hydroxy-methyl furfural (HMF) in water. HMF is precursor to transportation > >> fuels and industrial chemicals. The AIMD of reactions with explicit water > >> molecules is more realistic than the self consistent reaction fields used to > >> predict thermodyn > > am > >> ics in solutions with quantum chemistry because clusters of water hydrogen > >> bond strongly to glucose and mediates hydrogen transfer reactions in aqueous > >> phases. The results of the AIMD will be used to model the effects of mixed > >> solvents on the glucose decomposition reaction and improved yields of fuel > >> from glucose. > >> > >> Supported nanoparticles of metals are used to selectively reduce oxygen > >> content of biomass. The plethora of metastable geometries of these clusters > >> makes it difficult to model the lowest energy reaction pathways on these > >> metal clusters. Metadynamics provides a method to quickly sample the lowest > >> energy geometries of metal clusters and discover the equilibrium geometry > >> automatically. Metadynamics will be used to predict the lowest energy > >> structures of multimetallic nanoparticles with adsorbates. These structures > >> will be the basis of higher level calculations to predict chemistry on these > >> particles. These calculations will lead to improved catalysts for converting > >> biomass to fuel. > >> > >> Project description: We will use CPMD to model reactions in aqueous > >> phases. This program has the very efficient Carr-Parinello algorithm for > >> AIMD and several different methods for thermodynamics sampling including > >> metadynamics, umbrella sampling and the Blue-Moon ensemble. CPMD is an > >> excellent tool for modeling reactions in liquids and sampling phase space. > >> > >> The parallel performance of CPMD is fair. The unit cell for our model of > >> glucose in sulfuric acid contains 230 atoms and a unit cell volume of 2500 > >> ??3. The MPI version of CPMD had a parallel efficiency of 70% on 160 > >> processors for this model. The number of planes in the real space grid > >> limits the number of processors which can be used efficiently by CPMD. We > >> plan to implement a hybrid (MPI/OPENMP) version of CPMD of version which > >> should increase the parallel efficiency of CPMD significantly by allowing > >> multiple processors (up to eight on Fusion) to work on each plane of the real > >> space grid and reducing the overhead from MPI All_to_All communication. > >> A metadynamics run of 10ps is adequate to model a step in the glucose > >> decomposition reaction. Ten picoseconds require 7.3 kilocore-hours. We plan > >> to model 20 reaction pathways in the glucose to HMF reaction mechanism. This > >> work will require approximately 150 kilocore-hours. > >> > >> Simulation time of 10ps will be required to sample the phase space of > >> bimetallic metal clusters. We estimate that each of trajectories will require > >> a kilocore-hour. We plan to model the geometry of ten different metal alloy > >> clusters. We will also simulate these clusters with chemisorbed hydrogen > >> and oxygen. This work will require 50 metadynamics runs or 50 > >> kilocore-hours. > >> > >> Project URL: > >> Requested allocation: 200000 > >> Justification: > >> > >> > >> The requester has used 0 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)lists.lcrc.anl.gov > >> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > > > > _______________________________________________ > > allocations-admins mailing list > > allocations-admins(a)lists.lcrc.anl.gov > > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > > > ----------------------------------------- > Ray Bair > Computing, Environment, and Life Sciences > Argonne National Laboratory > and the University of Chicago > TCS Building 240, Room 4126 > 9700 South Cass Avenue > Argonne, IL 60439 > email: rbair(at)anl.gov > Phone: (630)252-5751 > >

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Re: [allocations-admins] [LCRC Accounts] Project Request: POPAD
by Bair, Raymond A. 16 Nov '10

16 Nov '10

Sounds good. Let's make project requests a topic of our weekly meetings (again). Ray ----- Original Message ----- From: John Valdes [mailto:[email protected]] Sent: Tuesday, November 16, 2010 03:54 PM To: Bair, Raymond A. Cc: allocations-admins(a)lcrc.anl.gov <allocations-admins(a)lcrc.anl.gov> Subject: Re: [allocations-admins] [LCRC Accounts] Project Request: POPAD OK; give them all 80K now? I assume Cat:subcat of P:Clim, POC is Ray Bair, Priority 4 (since he's MCS)? John On Tue, Nov 16, 2010 at 11:36:33AM -0600, Bair, Raymond A. wrote: > This looks like a reasonable request. > > Ray > > ----- Original Message ----- > From: accounts(a)lcrc.anl.gov [mailto:[email protected]] > Sent: Tuesday, November 16, 2010 09:18 AM > To: allocations-admins(a)lcrc.anl.gov <allocations-admins(a)lcrc.anl.gov> > Subject: [allocations-admins] [LCRC Accounts] Project Request: POPAD > > 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: Jong Kim > Applicant's institution: ANL > Applicant's division: MCS > Project Name: POPAD > Project title: Adjoint Development of POP Ocean Model for Climate Modeling Applications > Associated funding: DOE CCPP Program: IMPACTS Project > Other Systems: > Science: The main purpose of the DOE IMPACTS project is to quantify the risks of abrupt climate change during the 21st century. The basic research effort is focused on assessing the near-term prospects for abrupt climate change on decadal time scales. The investigation is based on the NCAR-DOE Community Climate System Model (CCSM). It involves various types of new developments to examine several potentially significant sources of abrupt climate change. The role of ANL is to enhance the CCSM POP Ocean model with tangent linear and adjoint modeling (TLM/ADM) capabilities to allow a detail sensitivity analysis of the POP ocean model. > Project description: In realizing the critical importance of the meridional overturning circulation (MOC) to the global climate variations, an essential element is to fully understand the MOC sensitivity to various forcing variables and modeling parameters. However, there are significant uncertainties in the model configurations such as mixing parameter values and initial and boundary conditions. More systematic computational tools are desirable for robust and efficient modeling experiments. Unfortunately, the computational costs to run large-scale sensitivity studies with conventional approaches such as ensemble approaches or perturbed numerical difference are prohibitively high. As an alternative to the conventional approaches, automatic differentiation (AD) has been applied to enhance the POP ocean model with the derivative computations of the TLM/ADM methods, which requires to extensively test in a coupled CCSM simulation runs and further tune the AD-based sensitivi > ty modelings. In addition to the stabilization of the new TLM/ADM models, a broad range of the sensitivity studies will be performed to investigate the effect of various modeling parameters (initial conditions and forcing variables) to global ocean circulations. In the beginning year, the experiments for less than decadal runs will be mainly performed with low resolution coupled CCSM configuration (global atmosphere grid with about 4 degree and ocean grid with about 3 degree). This CCSM problem sets can simulate multiple decadal runs of integration in a single day using 8 cores on fusion. Since the project involves a continued development of the adjoint POP model, the work would require significant short runs for debugging procedures. A higher processors runs are not expected in the current year. Mainly written in Fortran 90, each of modeling component of the CCSM modeling system requires a C compiler and the MPI library to run, which is linked with Perl script. > > Project URL: > Requested allocation: 80000 > Justification: > > > The requester has used 0 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)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins >

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Re: [allocations-admins] [LCRC Accounts] Project Request: aimd_catalysis
by Bair, Raymond A. 16 Nov '10

16 Nov '10

This looks like a solid request. Lets go ahead with 100K for the first half, hoping that John can use at least 50K by December 31st. Ray On 11/16/10 3:57 PM, "John Valdes" <valdes(a)mcs.anl.gov> wrote: > We haven't made a decision on this new project request. By that, are > we saying that this person doesn't know what he's talking about? :) > > John > > On Fri, Oct 29, 2010 at 02:45:38PM -0500, 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: John J. Low >> Applicant's institution: ANL >> Applicant's division: MCS >> Project Name: aimd_catalysis >> Project title: Ab Initio Molecular Dynamics for Catalysis of >> Biomass to Fuels >> Associated funding: Department of Energy, Office of Science, and Office >> of Basic Energy Sciences >> Other Systems: None >> Science: Since the catalytic conversion of biomass occurs in >> the aqueous phases, water will be intimately involved with the reaction >> mechanisms. Ab Initio Molecular Dynamics allows for the quantum mechanical >> simulation of reaction mechanisms in aqueous phases under reaction conditions >> such as low pH and high temperature (~500K). Metadynamics accelerates the >> molecular dynamics along collective variables and enables the mapping of the >> free energy surfaces from reactants to products with trajectories covering >> several picoseconds. These trajectories reveal the reaction mechanism and >> estimate the free energies of activation for competing pathways. This >> project will model the acid catalyzed decomposition of glucose to >> hydroxy-methyl furfural (HMF) in water. HMF is precursor to transportation >> fuels and industrial chemicals. The AIMD of reactions with explicit water >> molecules is more realistic than the self consistent reaction fields used to >> predict thermodyn > am >> ics in solutions with quantum chemistry because clusters of water hydrogen >> bond strongly to glucose and mediates hydrogen transfer reactions in aqueous >> phases. The results of the AIMD will be used to model the effects of mixed >> solvents on the glucose decomposition reaction and improved yields of fuel >> from glucose. >> >> Supported nanoparticles of metals are used to selectively reduce oxygen >> content of biomass. The plethora of metastable geometries of these clusters >> makes it difficult to model the lowest energy reaction pathways on these >> metal clusters. Metadynamics provides a method to quickly sample the lowest >> energy geometries of metal clusters and discover the equilibrium geometry >> automatically. Metadynamics will be used to predict the lowest energy >> structures of multimetallic nanoparticles with adsorbates. These structures >> will be the basis of higher level calculations to predict chemistry on these >> particles. These calculations will lead to improved catalysts for converting >> biomass to fuel. >> >> Project description: We will use CPMD to model reactions in aqueous >> phases. This program has the very efficient Carr-Parinello algorithm for >> AIMD and several different methods for thermodynamics sampling including >> metadynamics, umbrella sampling and the Blue-Moon ensemble. CPMD is an >> excellent tool for modeling reactions in liquids and sampling phase space. >> >> The parallel performance of CPMD is fair. The unit cell for our model of >> glucose in sulfuric acid contains 230 atoms and a unit cell volume of 2500 >> ??3. The MPI version of CPMD had a parallel efficiency of 70% on 160 >> processors for this model. The number of planes in the real space grid >> limits the number of processors which can be used efficiently by CPMD. We >> plan to implement a hybrid (MPI/OPENMP) version of CPMD of version which >> should increase the parallel efficiency of CPMD significantly by allowing >> multiple processors (up to eight on Fusion) to work on each plane of the real >> space grid and reducing the overhead from MPI All_to_All communication. >> A metadynamics run of 10ps is adequate to model a step in the glucose >> decomposition reaction. Ten picoseconds require 7.3 kilocore-hours. We plan >> to model 20 reaction pathways in the glucose to HMF reaction mechanism. This >> work will require approximately 150 kilocore-hours. >> >> Simulation time of 10ps will be required to sample the phase space of >> bimetallic metal clusters. We estimate that each of trajectories will require >> a kilocore-hour. We plan to model the geometry of ten different metal alloy >> clusters. We will also simulate these clusters with chemisorbed hydrogen >> and oxygen. This work will require 50 metadynamics runs or 50 >> kilocore-hours. >> >> Project URL: >> Requested allocation: 200000 >> Justification: >> >> >> The requester has used 0 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)lists.lcrc.anl.gov >> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4126 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751

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Re: [allocations-admins] [LCRC Accounts] Project Request: aimd_catalysis
by John Valdes 16 Nov '10

16 Nov '10

We haven't made a decision on this new project request. By that, are we saying that this person doesn't know what he's talking about? :) John On Fri, Oct 29, 2010 at 02:45:38PM -0500, 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: John J. Low > Applicant's institution: ANL > Applicant's division: MCS > Project Name: aimd_catalysis > Project title: Ab Initio Molecular Dynamics for Catalysis of Biomass to Fuels > Associated funding: Department of Energy, Office of Science, and Office of Basic Energy Sciences > Other Systems: None > Science: Since the catalytic conversion of biomass occurs in the aqueous phases, water will be intimately involved with the reaction mechanisms. Ab Initio Molecular Dynamics allows for the quantum mechanical simulation of reaction mechanisms in aqueous phases under reaction conditions such as low pH and high temperature (~500K). Metadynamics accelerates the molecular dynamics along collective variables and enables the mapping of the free energy surfaces from reactants to products with trajectories covering several picoseconds. These trajectories reveal the reaction mechanism and estimate the free energies of activation for competing pathways. This project will model the acid catalyzed decomposition of glucose to hydroxy-methyl furfural (HMF) in water. HMF is precursor to transportation fuels and industrial chemicals. The AIMD of reactions with explicit water molecules is more realistic than the self consistent reaction fields used to predict thermodynam > ics in solutions with quantum chemistry because clusters of water hydrogen bond strongly to glucose and mediates hydrogen transfer reactions in aqueous phases. The results of the AIMD will be used to model the effects of mixed solvents on the glucose decomposition reaction and improved yields of fuel from glucose. > > Supported nanoparticles of metals are used to selectively reduce oxygen content of biomass. The plethora of metastable geometries of these clusters makes it difficult to model the lowest energy reaction pathways on these metal clusters. Metadynamics provides a method to quickly sample the lowest energy geometries of metal clusters and discover the equilibrium geometry automatically. Metadynamics will be used to predict the lowest energy structures of multimetallic nanoparticles with adsorbates. These structures will be the basis of higher level calculations to predict chemistry on these particles. These calculations will lead to improved catalysts for converting biomass to fuel. > > Project description: We will use CPMD to model reactions in aqueous phases. This program has the very efficient Carr-Parinello algorithm for AIMD and several different methods for thermodynamics sampling including metadynamics, umbrella sampling and the Blue-Moon ensemble. CPMD is an excellent tool for modeling reactions in liquids and sampling phase space. > > The parallel performance of CPMD is fair. The unit cell for our model of glucose in sulfuric acid contains 230 atoms and a unit cell volume of 2500 ??3. The MPI version of CPMD had a parallel efficiency of 70% on 160 processors for this model. The number of planes in the real space grid limits the number of processors which can be used efficiently by CPMD. We plan to implement a hybrid (MPI/OPENMP) version of CPMD of version which should increase the parallel efficiency of CPMD significantly by allowing multiple processors (up to eight on Fusion) to work on each plane of the real space grid and reducing the overhead from MPI All_to_All communication. > A metadynamics run of 10ps is adequate to model a step in the glucose decomposition reaction. Ten picoseconds require 7.3 kilocore-hours. We plan to model 20 reaction pathways in the glucose to HMF reaction mechanism. This work will require approximately 150 kilocore-hours. > > Simulation time of 10ps will be required to sample the phase space of bimetallic metal clusters. We estimate that each of trajectories will require a kilocore-hour. We plan to model the geometry of ten different metal alloy clusters. We will also simulate these clusters with chemisorbed hydrogen and oxygen. This work will require 50 metadynamics runs or 50 kilocore-hours. > > Project URL: > Requested allocation: 200000 > Justification: > > > The requester has used 0 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)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Request: POPAD
by John Valdes 16 Nov '10

16 Nov '10

OK; give them all 80K now? I assume Cat:subcat of P:Clim, POC is Ray Bair, Priority 4 (since he's MCS)? John On Tue, Nov 16, 2010 at 11:36:33AM -0600, Bair, Raymond A. wrote: > This looks like a reasonable request. > > Ray > > ----- Original Message ----- > From: accounts(a)lcrc.anl.gov [mailto:[email protected]] > Sent: Tuesday, November 16, 2010 09:18 AM > To: allocations-admins(a)lcrc.anl.gov <allocations-admins(a)lcrc.anl.gov> > Subject: [allocations-admins] [LCRC Accounts] Project Request: POPAD > > 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: Jong Kim > Applicant's institution: ANL > Applicant's division: MCS > Project Name: POPAD > Project title: Adjoint Development of POP Ocean Model for Climate Modeling Applications > Associated funding: DOE CCPP Program: IMPACTS Project > Other Systems: > Science: The main purpose of the DOE IMPACTS project is to quantify the risks of abrupt climate change during the 21st century. The basic research effort is focused on assessing the near-term prospects for abrupt climate change on decadal time scales. The investigation is based on the NCAR-DOE Community Climate System Model (CCSM). It involves various types of new developments to examine several potentially significant sources of abrupt climate change. The role of ANL is to enhance the CCSM POP Ocean model with tangent linear and adjoint modeling (TLM/ADM) capabilities to allow a detail sensitivity analysis of the POP ocean model. > Project description: In realizing the critical importance of the meridional overturning circulation (MOC) to the global climate variations, an essential element is to fully understand the MOC sensitivity to various forcing variables and modeling parameters. However, there are significant uncertainties in the model configurations such as mixing parameter values and initial and boundary conditions. More systematic computational tools are desirable for robust and efficient modeling experiments. Unfortunately, the computational costs to run large-scale sensitivity studies with conventional approaches such as ensemble approaches or perturbed numerical difference are prohibitively high. As an alternative to the conventional approaches, automatic differentiation (AD) has been applied to enhance the POP ocean model with the derivative computations of the TLM/ADM methods, which requires to extensively test in a coupled CCSM simulation runs and further tune the AD-based sensitivi > ty modelings. In addition to the stabilization of the new TLM/ADM models, a broad range of the sensitivity studies will be performed to investigate the effect of various modeling parameters (initial conditions and forcing variables) to global ocean circulations. In the beginning year, the experiments for less than decadal runs will be mainly performed with low resolution coupled CCSM configuration (global atmosphere grid with about 4 degree and ocean grid with about 3 degree). This CCSM problem sets can simulate multiple decadal runs of integration in a single day using 8 cores on fusion. Since the project involves a continued development of the adjoint POP model, the work would require significant short runs for debugging procedures. A higher processors runs are not expected in the current year. Mainly written in Fortran 90, each of modeling component of the CCSM modeling system requires a C compiler and the MPI library to run, which is linked with Perl script. > > Project URL: > Requested allocation: 80000 > Justification: > > > The requester has used 0 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)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins >

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[LCRC Accounts] Project Request: POPAD
by accounts＠lcrc.anl.gov 16 Nov '10

16 Nov '10

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: Jong Kim Applicant's institution: ANL Applicant's division: MCS Project Name: POPAD Project title: Adjoint Development of POP Ocean Model for Climate Modeling Applications Associated funding: DOE CCPP Program: IMPACTS Project Other Systems: Science: The main purpose of the DOE IMPACTS project is to quantify the risks of abrupt climate change during the 21st century. The basic research effort is focused on assessing the near-term prospects for abrupt climate change on decadal time scales. The investigation is based on the NCAR-DOE Community Climate System Model (CCSM). It involves various types of new developments to examine several potentially significant sources of abrupt climate change. The role of ANL is to enhance the CCSM POP Ocean model with tangent linear and adjoint modeling (TLM/ADM) capabilities to allow a detail sensitivity analysis of the POP ocean model. Project description: In realizing the critical importance of the meridional overturning circulation (MOC) to the global climate variations, an essential element is to fully understand the MOC sensitivity to various forcing variables and modeling parameters. However, there are significant uncertainties in the model configurations such as mixing parameter values and initial and boundary conditions. More systematic computational tools are desirable for robust and efficient modeling experiments. Unfortunately, the computational costs to run large-scale sensitivity studies with conventional approaches such as ensemble approaches or perturbed numerical difference are prohibitively high. As an alternative to the conventional approaches, automatic differentiation (AD) has been applied to enhance the POP ocean model with the derivative computations of the TLM/ADM methods, which requires to extensively test in a coupled CCSM simulation runs and further tune the AD-based sensitivi ty modelings. In addition to the stabilization of the new TLM/ADM models, a broad range of the sensitivity studies will be performed to investigate the effect of various modeling parameters (initial conditions and forcing variables) to global ocean circulations. In the beginning year, the experiments for less than decadal runs will be mainly performed with low resolution coupled CCSM configuration (global atmosphere grid with about 4 degree and ocean grid with about 3 degree). This CCSM problem sets can simulate multiple decadal runs of integration in a single day using 8 cores on fusion. Since the project involves a continued development of the adjoint POP model, the work would require significant short runs for debugging procedures. A higher processors runs are not expected in the current year. Mainly written in Fortran 90, each of modeling component of the CCSM modeling system requires a C compiler and the MPI library to run, which is linked with Perl script. Project URL: Requested allocation: 80000 Justification: The requester has used 0 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 Bair, Raymond A. 15 Nov '10

15 Nov '10

This seems fine, since they are simply requesting an advance on their allocation. Ray Bair Chief Computational Scientist, CELS Computing, Environment, and Life Sciences Argonne National Laboratory, and The University of Chicago Sent from my A4 On Nov 15, 2010, at 10:50 AM, "accounts(a)lcrc.anl.gov" <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A change in allocation has been requested: > > Requester: tslee (Tsung-Shung Lee) > Project: EBAC > Title: Analysis of Nucleon Resonances > Description: The objectives of Analysis of Nucleon Resonances (N*) are twofold. The first is to perform dynamical coupled-channels analysis of meson production reaction data for extracting the parameters of nucleon resonances. The second objective is to develop theoretical interpretations of the determined resonance parameters in terms of hadron structure calculations such as the constituent quark model and Lattice QCD calculations. > > This project will provide information for understanding the non-perturbative aspects of QCD. > In particular, the extracted N-N* form factors will reveal the dynamical origins of quark confinement and the meson cloud associated with the spontaneously breaking of chiral symmetry. > > This project is needed to reach milestones HP3 and HP7 by 2012 set in DOE's long-range plan > of 2010. > > Current: undetermined amount > Justification: The analysis will be carried out by solving a large set of coupled integral equation in momentum-space an performing chi-squared fits , with > about 200 parameters, to very extensive world data of pion-nucleon scattering and electromagnetic meson production reactions. > > The calculation at each energy and each set of parameters involve an inversion of an about 1000*1000 complex matrix. This has to be repeated > The calculation at each energy and each set of parameters involve an inversion of an about 1000*1000 complex matrix. This has to be repeated many times in searching the best-fit parameters in > chi-squared fit to very extensive data (about 60,000 data points) using MINUIT > > > > Requested: 250000 > > A specific reason has been given: > Since Oct.1, 2010, we have drastically incrased our computation : 160 processors, > , 12 hours for each job, which is about a factor of 4 of our normal computation, This task is needed > since we are fitting a large amount of data by varing about 100 parameters in > chi**2 fit using MINUIT. This fitting > is expected to end in January, After that we will return to our normal computation. We thus request advancing > 100,000 hrs. of the allocated time to > this period. No new allocation for 2011 is requested. > > This needs to be approved and the final allocation amount decided upon. > > Thank You, > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lists.lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 15 Nov '10

15 Nov '10

Hello, A change in allocation has been requested: Requester: tslee (Tsung-Shung Lee) Project: EBAC Title: Analysis of Nucleon Resonances Description: The objectives of Analysis of Nucleon Resonances (N*) are twofold. The first is to perform dynamical coupled-channels analysis of meson production reaction data for extracting the parameters of nucleon resonances. The second objective is to develop theoretical interpretations of the determined resonance parameters in terms of hadron structure calculations such as the constituent quark model and Lattice QCD calculations. This project will provide information for understanding the non-perturbative aspects of QCD. In particular, the extracted N-N* form factors will reveal the dynamical origins of quark confinement and the meson cloud associated with the spontaneously breaking of chiral symmetry. This project is needed to reach milestones HP3 and HP7 by 2012 set in DOE's long-range plan of 2010. Current: undetermined amount Justification: The analysis will be carried out by solving a large set of coupled integral equation in momentum-space an performing chi-squared fits , with about 200 parameters, to very extensive world data of pion-nucleon scattering and electromagnetic meson production reactions. The calculation at each energy and each set of parameters involve an inversion of an about 1000*1000 complex matrix. This has to be repeated The calculation at each energy and each set of parameters involve an inversion of an about 1000*1000 complex matrix. This has to be repeated many times in searching the best-fit parameters in chi-squared fit to very extensive data (about 60,000 data points) using MINUIT Requested: 250000 A specific reason has been given: Since Oct.1, 2010, we have drastically incrased our computation : 160 processors, , 12 hours for each job, which is about a factor of 4 of our normal computation, This task is needed since we are fitting a large amount of data by varing about 100 parameters in chi**2 fit using MINUIT. This fitting is expected to end in January, After that we will return to our normal computation. We thus request advancing 100,000 hrs. of the allocated time to this period. No new allocation for 2011 is requested. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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