May 2017 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 18 May '17

18 May '17

Hello, A change in allocation has been requested: Requester: rajeev (Rajeev Surendran Assary) Project: Cat_Biomass Title: Computational Studies of Biomass Catalysis Description: At present, the project is an integral part of the computational modeling as part of the Computational Biomass Pyrolysis consortium funded by Energy Efficiency and Renewable Energy (EERE). Main challenges facing the biomass conversion reactions are a plethora of undesired reactions and lack of efficient catalysts for various chemical reactions associated with biomass conversion process. Various reactions include dehydration, rehydration, isomerization, aldol/retro aldol reaction, ring opening/closing, carbon-carbon coupling, hydrogenation, and hydrodeoxygenation reactions. A detailed understanding of the chemistry of both desired and undesired reactions, together with the understanding of catalysis is essential for catalyst design for efficient biomass conversion. Our principle objective is identify guidelines to search for efficient C-O bond cleaving and C-C bond forming catalysts from first principles to assist experimentalists to discover efficient catalyst s. This project involves mainly application of existing computational modeling techniques to explore the chemistry and discovery of catalysts. The methods employed are state of the art and accurate to make in situ prediction possible. The computational chemistry approach is based on the accurate principles such as density functional theory and ab initio methods. Software packages such as Gaussian 09, Quantum Espresso, and CPMD were the main tools employed for this information. Following specific problems will be addressed using first principle-based simulations. 1. Catalytic Deactivation of HZSM5 zeolite: Activity: Develop a model for this process (molecular to mesoscale scale) to predict catalyst deactivation for selected model compounds. (b) Quantitative structure activity Relationships of bio-oil surrogates with HZSM5: dev Adsorption and Kinetics of aromatics and low molecular weight carbohydrates. (c) Develop models that enables to predict the adsorption and kinetics of bio-oil surrogates using QSAR type approach Verify this experimentally(d) Mechanistic understanding of acid catalyzed Levoglucosenone to Hydroxy Methyl Furfural; (LGO-HMF) conversion Current: undetermined amount Justification: Efficiency: Gaussian 09/VASP software is scalable up to 64 processes. Here main bottle neck is large number of calculations and long execution times than the parelliization. CPMD and CP2K are high performance software packages, scalable to 64 nodes. Requested: 750000 A specific reason has been given: We request allocation to perform periodic DFT calculations of Mo2C-catalyzed biomass reactions. These computations and results are essential to meet our annual milestones on the EERE funded project. Thank you for considering this request. 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: PHYSTART
by accounts＠lcrc.anl.gov 17 May '17

17 May '17

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: Torben Lauritsen Applicant's institution: ANL Applicant's division: PHY Project Name: PHYSTART Project title: Tracking and sorting of GRETINA/DGS data Associated funding: DOE Other Systems: none Science: Analysis of data from GRETINA and DGS/DFMA Project description: We will explore if we can track and sort data from the GRETINA detector array efficiently on your system. Likewise we will see if we can process data from our digital data acquisition systems better on your cluster compared to linux machines in physics division. Data storage, and especially long term storage to tape, on your cluster will also be evaluated. We will supply our own software but need the ROOT package from CERN **This is a request for a startup project**. --------------------------------------- Not sure if this form is the right one for that Industry partnership: none Project URL: http://wiki.anl.gov/gretina_at_anl Requested allocation: 8000 Q1: 0 Q2: 0 Q3: 1000 Q4: 7000 Justification: none Storage requirements: 100TB needed for data files to be processed and files produced in the process 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 Request: ACPC
by Roberts, John E. 16 May '17

16 May '17

Project created and time granted. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 5/12/17, 9:24 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Small request. We could approve 50K usable through 9/30/17 Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 5/12/17, 7:27 AM, "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: Scott Collis Applicant's institution: ANL Applicant's division: EVS Project Name: ACPC Project title: Understanding storm tracks near Houston in support of the Aerosols, Clouds, Precipitation and Climate initiative Associated funding: DoE CESD: ARM CMDV. Other Systems: None Science: The Aerosols, Clouds, Precipitation and Climate aims to look at the evolution of storms as the move from pristine to polluted environments. The team is proposing a field campaign in Houston, TX. This very short project will process and map 15 years of NEXRAD data from the area and perform cell tracking to derive a climatology of storm tracks. This will be used in site-ing decisions and will also form a neat publishable project in as of itself. Project description: All work will be performed using Py-ART and the new Tracky storm tracking toolkit. Data is already staged. The problem is pleasantly parallel, we have several million radar volumes and the problem can be reduced on a volume by volume basis. Recent experiments have shown that this problem is particularly amenable to the underused Haswell nodes. We have a long history of this kind of work, making good use of the Cluster for work for both DoE and DHS. We expect three project members. Py-ART is optimized thread-safe C code with a Python Glue. We use IPCluster for job management. Industry partnership: None Project URL: http://asr.science.energy.gov/meetings/stm/2017/presentations/380.pdf Requested allocation: 50000 Q1: 0 Q2: 0 Q3: 25000 Q4: 25000 Justification: Storage requirements: We have our own 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 Allocation Request - HER_OER
by Roberts, John E. 16 May '17

16 May '17

This time has been granted. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 5/12/17, 11:13 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: It seems OK to approve the additional 20K Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 5/12/17, 9:47 AM, "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: rhadt (Ryan Hadt) Project: HER_OER Title: Geometric and electronic structure contributions to oxygen and hydrogen evolution reactions Description: Our focus is currently on understanding the geometric and electronic structure contributions to the formation of low- and high-valent intermediates involved in the HER or OER. In the former, this typically involves the protonation of highly reduced metal centers to form metal-hydride species. The metal-hydride species can be protonated again to evolve hydrogen. However, the mechanism of H-H bond formation is not well defined, and can involve homolytic or heterolytic pathways. In OER, high-valent metal-oxo species can react through radical coupling, H-atom abstraction from water, or nucleophilic attack. We will therefore focus on better understanding the geometric and electronic structures of the low- and high-valent precursors as well as catalytically active species and how these contribute to the various mechanisms of H-H and O-O bond formation. Our research also involves the direct spectroscopic characterization of the precusors to the catalytically activ e. T hus, these calculations can be directly correlated and compared to experimental data. The specific calculations will be carried out as follows. We will run gas-phase DFT geometry optimizations on all key species involved in catalytic cycles. Frequency and wave function stability checks will be required for all geometries. Single point calculations will be carried out to determine DFT energies at the basis set limit. This will allow for the calculation of redox potentials and pKas. Additional single point calculations (including time-dependent DFT) will be carried out to directly correlate the electronic structure to experimental data (e.g., UV-vis, electron paramagnetic resonance (EPR), X-ray absorption and emission (XAS/XES)). Lastly, potential energy surfaces (PESs) will be carried out to directly monitor electronic structure evolution during bond-forming and bond-breaking reactions. PES generation will involve a series of constrained geometry optimizations around the transition state, and thus requires the same calculations as indicated above for ground state species. All geometry optimizations, frequency calculations, and stability checks will be carried out in Gaussian09 (G09). Single point energy calculations will also be carried out using G09. Orca 3.0.3 is an imperative program for the calculation of UV-vis, EPR, XAS, and XES parameters for direct comparison to our experimental data. Our experience indicates that ~40,000 CPU hours are necessary for geometry optimizations of ground states and PESs, ~20,000 CPU hours are necessary for frequency calculations and transition state searches, ~10,000 CPU hours are necessary of stability checks, and ~30,000 CPU hours are necessary for additional single point energy and properties calculations. Thus, we request 100,000 CPU hours. Current: undetermined amount Justification: Requested: 20000 A specific reason has been given: Additional computational projects beyond those originally proposed have come up. Note these projects are also under the main scope of the proposal. 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 - HER_OER
by Bair, Raymond A. 12 May '17

12 May '17

It seems OK to approve the additional 20K Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 5/12/17, 9:47 AM, "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: rhadt (Ryan Hadt) Project: HER_OER Title: Geometric and electronic structure contributions to oxygen and hydrogen evolution reactions Description: Our focus is currently on understanding the geometric and electronic structure contributions to the formation of low- and high-valent intermediates involved in the HER or OER. In the former, this typically involves the protonation of highly reduced metal centers to form metal-hydride species. The metal-hydride species can be protonated again to evolve hydrogen. However, the mechanism of H-H bond formation is not well defined, and can involve homolytic or heterolytic pathways. In OER, high-valent metal-oxo species can react through radical coupling, H-atom abstraction from water, or nucleophilic attack. We will therefore focus on better understanding the geometric and electronic structures of the low- and high-valent precursors as well as catalytically active species and how these contribute to the various mechanisms of H-H and O-O bond formation. Our research also involves the direct spectroscopic characterization of the precusors to the catalytically active. T hus, these calculations can be directly correlated and compared to experimental data. The specific calculations will be carried out as follows. We will run gas-phase DFT geometry optimizations on all key species involved in catalytic cycles. Frequency and wave function stability checks will be required for all geometries. Single point calculations will be carried out to determine DFT energies at the basis set limit. This will allow for the calculation of redox potentials and pKas. Additional single point calculations (including time-dependent DFT) will be carried out to directly correlate the electronic structure to experimental data (e.g., UV-vis, electron paramagnetic resonance (EPR), X-ray absorption and emission (XAS/XES)). Lastly, potential energy surfaces (PESs) will be carried out to directly monitor electronic structure evolution during bond-forming and bond-breaking reactions. PES generation will involve a series of constrained geometry optimizations around the transition state, and thus requires the same calculations as indicated above for ground state species. All geometry optimizations, frequency calculations, and stability checks will be carried out in Gaussian09 (G09). Single point energy calculations will also be carried out using G09. Orca 3.0.3 is an imperative program for the calculation of UV-vis, EPR, XAS, and XES parameters for direct comparison to our experimental data. Our experience indicates that ~40,000 CPU hours are necessary for geometry optimizations of ground states and PESs, ~20,000 CPU hours are necessary for frequency calculations and transition state searches, ~10,000 CPU hours are necessary of stability checks, and ~30,000 CPU hours are necessary for additional single point energy and properties calculations. Thus, we request 100,000 CPU hours. Current: undetermined amount Justification: Requested: 20000 A specific reason has been given: Additional computational projects beyond those originally proposed have come up. Note these projects are also under the main scope of the proposal. 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 12 May '17

12 May '17

Hello, A change in allocation has been requested: Requester: rhadt (Ryan Hadt) Project: HER_OER Title: Geometric and electronic structure contributions to oxygen and hydrogen evolution reactions Description: Our focus is currently on understanding the geometric and electronic structure contributions to the formation of low- and high-valent intermediates involved in the HER or OER. In the former, this typically involves the protonation of highly reduced metal centers to form metal-hydride species. The metal-hydride species can be protonated again to evolve hydrogen. However, the mechanism of H-H bond formation is not well defined, and can involve homolytic or heterolytic pathways. In OER, high-valent metal-oxo species can react through radical coupling, H-atom abstraction from water, or nucleophilic attack. We will therefore focus on better understanding the geometric and electronic structures of the low- and high-valent precursors as well as catalytically active species and how these contribute to the various mechanisms of H-H and O-O bond formation. Our research also involves the direct spectroscopic characterization of the precusors to the catalytically active. T hus, these calculations can be directly correlated and compared to experimental data. The specific calculations will be carried out as follows. We will run gas-phase DFT geometry optimizations on all key species involved in catalytic cycles. Frequency and wave function stability checks will be required for all geometries. Single point calculations will be carried out to determine DFT energies at the basis set limit. This will allow for the calculation of redox potentials and pKas. Additional single point calculations (including time-dependent DFT) will be carried out to directly correlate the electronic structure to experimental data (e.g., UV-vis, electron paramagnetic resonance (EPR), X-ray absorption and emission (XAS/XES)). Lastly, potential energy surfaces (PESs) will be carried out to directly monitor electronic structure evolution during bond-forming and bond-breaking reactions. PES generation will involve a series of constrained geometry optimizations around the transition state, and thus requires the same calculations as indicated above for ground state species. All geometry optimizations, frequency calculations, and stability checks will be carried out in Gaussian09 (G09). Single point energy calculations will also be carried out using G09. Orca 3.0.3 is an imperative program for the calculation of UV-vis, EPR, XAS, and XES parameters for direct comparison to our experimental data. Our experience indicates that ~40,000 CPU hours are necessary for geometry optimizations of ground states and PESs, ~20,000 CPU hours are necessary for frequency calculations and transition state searches, ~10,000 CPU hours are necessary of stability checks, and ~30,000 CPU hours are necessary for additional single point energy and properties calculations. Thus, we request 100,000 CPU hours. Current: undetermined amount Justification: Requested: 20000 A specific reason has been given: Additional computational projects beyond those originally proposed have come up. Note these projects are also under the main scope of the proposal. 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 Request: ACPC
by Bair, Raymond A. 12 May '17

12 May '17

Small request. We could approve 50K usable through 9/30/17 Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 5/12/17, 7:27 AM, "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: Scott Collis Applicant's institution: ANL Applicant's division: EVS Project Name: ACPC Project title: Understanding storm tracks near Houston in support of the Aerosols, Clouds, Precipitation and Climate initiative Associated funding: DoE CESD: ARM CMDV. Other Systems: None Science: The Aerosols, Clouds, Precipitation and Climate aims to look at the evolution of storms as the move from pristine to polluted environments. The team is proposing a field campaign in Houston, TX. This very short project will process and map 15 years of NEXRAD data from the area and perform cell tracking to derive a climatology of storm tracks. This will be used in site-ing decisions and will also form a neat publishable project in as of itself. Project description: All work will be performed using Py-ART and the new Tracky storm tracking toolkit. Data is already staged. The problem is pleasantly parallel, we have several million radar volumes and the problem can be reduced on a volume by volume basis. Recent experiments have shown that this problem is particularly amenable to the underused Haswell nodes. We have a long history of this kind of work, making good use of the Cluster for work for both DoE and DHS. We expect three project members. Py-ART is optimized thread-safe C code with a Python Glue. We use IPCluster for job management. Industry partnership: None Project URL: http://asr.science.energy.gov/meetings/stm/2017/presentations/380.pdf Requested allocation: 50000 Q1: 0 Q2: 0 Q3: 25000 Q4: 25000 Justification: Storage requirements: We have our own 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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[LCRC Accounts] Project Request: ACPC
by accounts＠lcrc.anl.gov 12 May '17

12 May '17

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: Scott Collis Applicant's institution: ANL Applicant's division: EVS Project Name: ACPC Project title: Understanding storm tracks near Houston in support of the Aerosols, Clouds, Precipitation and Climate initiative Associated funding: DoE CESD: ARM CMDV. Other Systems: None Science: The Aerosols, Clouds, Precipitation and Climate aims to look at the evolution of storms as the move from pristine to polluted environments. The team is proposing a field campaign in Houston, TX. This very short project will process and map 15 years of NEXRAD data from the area and perform cell tracking to derive a climatology of storm tracks. This will be used in site-ing decisions and will also form a neat publishable project in as of itself. Project description: All work will be performed using Py-ART and the new Tracky storm tracking toolkit. Data is already staged. The problem is pleasantly parallel, we have several million radar volumes and the problem can be reduced on a volume by volume basis. Recent experiments have shown that this problem is particularly amenable to the underused Haswell nodes. We have a long history of this kind of work, making good use of the Cluster for work for both DoE and DHS. We expect three project members. Py-ART is optimized thread-safe C code with a Python Glue. We use IPCluster for job management. Industry partnership: None Project URL: http://asr.science.energy.gov/meetings/stm/2017/presentations/380.pdf Requested allocation: 50000 Q1: 0 Q2: 0 Q3: 25000 Q4: 25000 Justification: Storage requirements: We have our own 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 Roberts, John E. 10 May '17

10 May '17

This time has been granted. Thanks. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 5/8/17, 10:40 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Looks like an acceptable argument to me. Recommend we add 150K. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 5/8/17, 9:22 AM, "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: njackson (Nicholas Jackson) Project: zwitterion-brushes Title: Structural Changes in Zwitterionic Brushes Description: The computational model I will use for these simulations is atomistic molecular dynamics in the GROMACS package, which is compiled on Blues and utilizes MPI parallelization to accelerate the evaluation of the time-consuming kspace electrostatics calculations. GROMACS is the ideal software package for these calculations, as previous preliminary calculations of mine on atomistic polyelectrolytes on Blues exhibit a 10-fold increase in speed relative to the popular LAMMPS code for system sizes of ~100K atoms, achieving approximately 5ns/day for a given trajectory. System sizes will be approximately ~100K atoms. I will be running my simulation at 6 salt ion concentrations, and will need to simulate 30 ns of simulation time for each trajectory to capture the relevant relaxation processes. I intend for my simulations to occupy 5 nodes. I will be the sole project member. Current: undetermined amount Justification: Requested: 170000 A specific reason has been given: Previous hours were underutilized because our experimental collaborators suddenly notified us of the need to re-do their scattering data with a finer resolution technique (RSoXS) in order to confirm their results. Consequently, our hours were not used on the intensive all-atom study described above because of our lack of confidence in the experimental results, and the amount of input time required to run such simulations. However, in the past week, supportive RSoXS results have confirmed pre-existing neutron scattering results, and we have switched our model from an all-atom model to a more coarse-grained model. The simulation inputs are ready to run (check /lcrc/project/zwitterion-brushes/zwitter/*) at no-salt, varying monovalent salt, and varying trivalent salt conditions. An increase in hours beyond 5,000 would be greatly appreciated. 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. 08 May '17

08 May '17

Looks like an acceptable argument to me. Recommend we add 150K. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 5/8/17, 9:22 AM, "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: njackson (Nicholas Jackson) Project: zwitterion-brushes Title: Structural Changes in Zwitterionic Brushes Description: The computational model I will use for these simulations is atomistic molecular dynamics in the GROMACS package, which is compiled on Blues and utilizes MPI parallelization to accelerate the evaluation of the time-consuming kspace electrostatics calculations. GROMACS is the ideal software package for these calculations, as previous preliminary calculations of mine on atomistic polyelectrolytes on Blues exhibit a 10-fold increase in speed relative to the popular LAMMPS code for system sizes of ~100K atoms, achieving approximately 5ns/day for a given trajectory. System sizes will be approximately ~100K atoms. I will be running my simulation at 6 salt ion concentrations, and will need to simulate 30 ns of simulation time for each trajectory to capture the relevant relaxation processes. I intend for my simulations to occupy 5 nodes. I will be the sole project member. Current: undetermined amount Justification: Requested: 170000 A specific reason has been given: Previous hours were underutilized because our experimental collaborators suddenly notified us of the need to re-do their scattering data with a finer resolution technique (RSoXS) in order to confirm their results. Consequently, our hours were not used on the intensive all-atom study described above because of our lack of confidence in the experimental results, and the amount of input time required to run such simulations. However, in the past week, supportive RSoXS results have confirmed pre-existing neutron scattering results, and we have switched our model from an all-atom model to a more coarse-grained model. The simulation inputs are ready to run (check /lcrc/project/zwitterion-brushes/zwitter/*) at no-salt, varying monovalent salt, and varying trivalent salt conditions. An increase in hours beyond 5,000 would be greatly appreciated. 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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