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

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 12 Jul '16

12 Jul '16

Hello, A change in allocation has been requested: Requester: redfern (Paul Redfern) Project: Redoxshuttles Title: Redox Shuttles and Additives for Lithium-Ion Batteries Description: Over the past year we have calculated solvation free energies of molecular LiO2 and Li2O2 in various solvents were calculated using various explicit and implicit solvent models, as well as ab initio molecular dynamics (AIMD) methods. Best estimates for the solvation energies from these calculations along with calculated lattice energies of Li2O2 and LiO2 were used to determine the solubility of bulk LiO2 and Li2O2. The solubility of LiO2 was found to be about 17 orders higher than that of Li2O2. The effect of finite crystal size of LiO2 and Li2O2 on the solubility was also considered and was found to increase the solubility, although LiO2 is still much more soluble. The difference in solubilities between LiO2 and Li2O2 will likely affect the growth mechanism and resulting morphologies of the products formed during battery discharge, affecting the performance of the battery cell. We also examined production of a lithium superoxide discharge product on the cathod e in a Li-O2 battery. DFT was used to obtain values of material properties not available experimentally such as LiO2 solubility in DME and elastic properties of the particles. The mesoscale model predicts that coarsening, in which large particles grow and small ones disappear, has a substantial effect on the size distribution of the LiO2 particles during the discharge process. The size evolution during discharge is the result of an interplay between this coarsening process as well as growth. The growth through continued deposition of LiO2 has the effect of causing large particles to grow faster and delays the dissolution of small particles. The predicted size evolution is consistent with experimental results for a previously reported cathode material based on activated carbon during discharge and when it is at rest. The model, even without complex microstructure, can capture size and number of LiO2 particles, but not the shape, e.g. toroid formation. Best estimates for the L iO2 solvation energy from these calculations along with a calculated lattice energy of LiO2 were used to determine the solubility of bulk LiO2. The best estimate for the solubility of LiO2 is about 1 mM, although this has very large uncertainties because small differences in the calculated solvation energy leads to large differences in the solubility due to the exponential. For example, a difference of 2 kcal/mol in solvation energy translates to more than 2 orders of magnitude difference in solubility. The solvation energies are difficult to calculate even to 2 kcal/mol in accuracy. This value from density functional calculations is used initially in the model and subsequently a value for solubility is derived from fits to reproduce experimental data. The solubility from these fits is similar to that predicted from the DFT calculations. We intend to evaluate at least 200 electrolytes for Lithium-O2 batteries. The most important challenge in Lithium-Air battery research is finding stable non-aqueous electrolytes which permit reversible cycling of the cell. A solvent should have a high dielectric constant in order to dissolve Li+, low viscosity for fast Li+ transport, high stability, low vapor pressure, high oxygen solubility, high O2 and superoxide transport properties, and low toxicity. Solvents should partially dissolve lithium oxide species in order to reduce clogging and increase charge current rate. Quantum chemical calculations can help identify reaction pathways which affect reversibility. So far organic solvents such as ethers, amides, lactams, oxazolidinones, phosphorus compounds and nitriles have been screened for Lithium-Air batteries based on susceptibility to attack by superoxide anion and pKa. No correlation between simple molecular descriptors and activation free energies was found. Low electro philicity has also been used to identify potential candidates, since they would be less susceptible to attack by superoxide or other anion. Other solvents such as sulfones, sulfoxides and ionic liquids have been examined. Lithium salts like LiTFSI can decompose at the lithium electrode and the resulting CF3 radicals can abstract hydrogens from solvents like ethers. Hydrogens on carbons adjacent to heteroatoms (e.g. O, N, F) are more labile due to the anomeric effect. Superoxide anion can abstract protons from proton source impurities (e.g. water) leading to formation of the strong base HOO- via disproportionation which can then react as a nucleophile with the solvent. Superoxide was found not to react with TEGDME ether (Nazar). We will use hydrogen and proton abstraction from and nucleophilic attack by a strong base on the electrolyte along with advanced descriptors (e.g. Fukui functions, hardness and chemical potential) to screen for stable solvents. Oxygen reduction in the aprotic Li-O2 battery takes place at the boundary between the electrolyte and the cathode so oxygen must dissolve and diffuse in the electrolyte. Unfortunately, aprotic solvents are inadequate in this regard so oxygen enriching materials must be developed. Oxygen enriching materials that have been examined include cobalt porphyrin, iron phthalocyanine, artificial hemoglobin, membranes and perfluorochemicals (PFCs). PFCs have high oxygen solubility, low surface tension and viscosity to enhance O2 diffusivity and Li+ transference number as well as wettability of the cathode surface, high chemical and thermal stability, hydrophobicity and low flammability. In the Li-O2 battery the PFC must be miscible with the polar organic solvent and resistant to nucleophilic attack by superoxide anion radical or HOO-. Miscibility of PFCs with polar organic solvents is increased if LiPFOS is used instead of LiTFSI. Increasing O2 pressure increases O2 diffusivity as well as solubility. We will examine many PFCs for susceptibility to nucleophilic attack by superoxide anion radical and HOO- using DFT calculations. Ab initio calculations will also be done to improve our understanding of interactions between PFCs and O2. Other oxygen enriching materials include reversible oxygen carriers like perfluoro cryptands and crown ethers which are known to have high oxygen carrying capacities, while acyclic perfluoro ethers do not bind O2. DFT calculations will be used to examine perfluoro cryptands and crown ethers. Hybrid ionic liquid fluoro-organic solvent mixtures are also promising as they combine the stability to anion attack of ionic liquids with the high oxygen transport and safety of nonflammable fluoro-organics. We intend to use Gaussian 09 for quantum chemical calculations. In Gaussian 09 the DFT calculations scale well up to 64 processors, however the high-level ab initio methods scale only up to 16 processors. Therefore these calculations do require a longer execution time. Current: undetermined amount Justification: Requested: 50000 A specific reason has been given: I am currently in the middle of calculating transition states and reaction energies for the lithium sulfur battery. This will help our understanding of the underlying mechanisms and hasten the development of safer, more energy dense batteries. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 12 Jul '16

12 Jul '16

This request for 200K looks OK. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 7/12/16, 2:22 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: Hello, A change in allocation has been requested: Requester: svegendla (Prasad Vegendla) Project: CFD-TPM Title: Computational Fluid Dynamics Modeling of Two-phase Boiling Flow and Critical Heat Flux Description: In boiling water reactors, dryout is an important limiting phenomenon in the design of heat exchangers and is associated with the disappearance of the liquid film on the wall in heat exchanger tube. A consequence of this non-wetting heated surface deteriorates the convective heat transfer mechanism resulting in a large rise in the wall temperature of heat flux imposed system such as nuclear reactor fuel rod assemblies. Since dryout is a hydrodynamic phenomenon involving entrainment and redeposition of droplets as well as boiling/evaporation of the liquid, the location of dryout is dynamic and its fluctuation may also give rise to thermal fatigue and corrosion. A large number of experimental and theoretical studies have been conducted over the past several decades to understand and quantify the processes leading to dryout in a heat exchanger tube. * Nek5000 is a highly-scalable open-source transient CFD code developed by MCS-Argonne National Laboratory. This code is based on spectral element method and it is written in basic FORTRAN and C languages. It has more than 200 users world-wide and a long history of development, verification, and validation. * In this project, Nek5000 is used as a platform to develop two-fluid model. * In order to validate the Nek5000 development for two-phase boiling capability, several simulation runs are planned for wide range of pressure, mass flux and wall heat flux. * In FY2015, blues allocated hours are efficiently used for projects of CFD-TPM, NE_RANS and SHARP-IF. * A total of 4 members can use the allocated hours Current: undetermined amount Justification: Nek5000 is a highly scalable tool on fusion. NE users demonstrated good scalability up to several hundred cores. Recent simulations of homogeneous two-fluid boiling model on Fusion cores reported 10% and 58% overhead associated with MPI communication for 128 and 256 cores, respectively. Requested: 200000 A specific reason has been given: To validate NEK5000 two-phase boiling code for multiple bench mark tests. 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 Jul '16

12 Jul '16

Hello, A change in allocation has been requested: Requester: svegendla (Prasad Vegendla) Project: CFD-TPM Title: Computational Fluid Dynamics Modeling of Two-phase Boiling Flow and Critical Heat Flux Description: In boiling water reactors, dryout is an important limiting phenomenon in the design of heat exchangers and is associated with the disappearance of the liquid film on the wall in heat exchanger tube. A consequence of this non-wetting heated surface deteriorates the convective heat transfer mechanism resulting in a large rise in the wall temperature of heat flux imposed system such as nuclear reactor fuel rod assemblies. Since dryout is a hydrodynamic phenomenon involving entrainment and redeposition of droplets as well as boiling/evaporation of the liquid, the location of dryout is dynamic and its fluctuation may also give rise to thermal fatigue and corrosion. A large number of experimental and theoretical studies have been conducted over the past several decades to understand and quantify the processes leading to dryout in a heat exchanger tube. * Nek5000 is a highly-scalable open-source transient CFD code developed by MCS-Argonne National Laboratory. This code is based on spectral element method and it is written in basic FORTRAN and C languages. It has more than 200 users world-wide and a long history of development, verification, and validation. * In this project, Nek5000 is used as a platform to develop two-fluid model. * In order to validate the Nek5000 development for two-phase boiling capability, several simulation runs are planned for wide range of pressure, mass flux and wall heat flux. * In FY2015, blues allocated hours are efficiently used for projects of CFD-TPM, NE_RANS and SHARP-IF. * A total of 4 members can use the allocated hours Current: undetermined amount Justification: Nek5000 is a highly scalable tool on fusion. NE users demonstrated good scalability up to several hundred cores. Recent simulations of homogeneous two-fluid boiling model on Fusion cores reported 10% and 58% overhead associated with MPI communication for 128 and 256 cores, respectively. Requested: 200000 A specific reason has been given: To validate NEK5000 two-phase boiling code for multiple bench mark tests. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Blaas 05 Jul '16

05 Jul '16

Additional time granted. JB On Tue, Jul 5, 2016 at 12:30 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Since this is a paying project and the request is not that large, we should grant the request. > > Later, for FY17 I hope they use their experience to provide a more accurate estimate of the amount of time needed. > > Ray > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > and the University of Chicago > > > On 7/5/16, 12:24 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: > > Hello, > > A change in allocation has been requested: > > Requester: iddir (hakim iddir) > Project: AARC1 > Title: Modeling AARC 2016 > Description: We perform first-principles density functional theory (DFT) at the GGA+U level. The U-ramping method as well as the more computationally expensive method based on the hybrid functional HSE06 as implemented in the VASP code, are employed. Ab-Initio Molecular Dynamics (AIMD) simulations will be performed to access activated states. Computational cells including up to four hundred atoms in the periodic unit are employed. This work is proprietary (confidential). > Current: undetermined amount > Justification: > > Requested: 300000 > > A specific reason has been given: > This project is for a proprietary work. The progress of this project and increased demand for modeling requires additional computer allocation. > > 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 Request: XRayCluster
by John Blaas 05 Jul '16

05 Jul '16

Created and granted 200k. JB On Tue, Jul 5, 2016 at 10:34 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Suggest we approve this for 200K. > > Category: P > SC: Mat Sci > POC: Wagner or Curtiss – need to ask them about this one > > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > > > On 7/1/16, 11:59 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: Phay Ho > Applicant's institution: ANL > Applicant's division: CSE > Project Name: XRayCluster > Project title: Intense x-ray interactions of heterogeneous nanoclusters > Associated funding: DOE > Other Systems: > Science: The x-ray free-electron laser (XFEL) pulses, currently available at the Linac Coherent Light Source (LCLS) and Spring-8 Angstrom Compact Free Electron Laser (SACLA) facilities provide researchers with unprecedented tools to resolve the dynamics of atoms and electrons with atomic resolution. A recent mode of operation involves sequences of two pulses with different photon energies and controllable femtosecond delay between pulses enabling pump-probe experiments to investigate matter under extreme conditions and create real-time “movies” to track the ultrafast processes as they evolve. However, radiation damage induced by high intensity x-ray radiation in these crystals is unavoidable. In particular, x-ray photoionization, inner-shell transitions (Auger and fluorescence) and secondary ionization can take place with high probability within the pulse duration, and these processes can damage the structure of the molecules and potentially limit the u > sefulness of these intense x-ray pulses for molecular structural determination. Our goal is to investigate the fundamental mechanisms of the damage in clusters of varying size, with an ultimate aim of understanding phenomena from molecular to the nanometer scale. > Project description: In order to obtain an atomistic view of the dynamical x-ray damage processes and the subsequent structural distortion on the target system throughout the x-ray pulse, we use a combined Monte-Carlo/Molecular-dynamics (MC/MD) computational model. At first, the rates of all inner-shell transitions and the cross sections of photoionization of each subshell will be obtained with Hartree-Fock-Slater calculation. During the x-ray pulse, the occurrences of the photo-ionization and inner-shell decay processes and the site of their occurrences are treated by Monte-Carlo type methods. Subsequently, the dynamics of the photoelectrons, Auger electrons and the atoms/ions in the systems are tracked using molecular dynamic method. The advantage of this MC/MD model is that it allows us to compute the time-dependent coherent x-ray diffraction pattern of the target system by tracking the position of the delocalized electrons and the configuration (electronic config > uration and charge state) and positions of atoms/ions. > > We plan to investigate the effects of x-ray energy, pulse duration, pulse fluence and particle size (1 to 25 nm) on the complex mechanism of radiation damage with nanoscale doped rare-gas core-shell clusters as our target systems. Our choice of the target systems is motivated by the idea that a sacrificial layer (tamper) is added on the sample to prevent the rapid loss of electrons in the sample during the XFEL, resulting in improvement of the quality of sample's structural information recorded in the scattering patterns. In particular Helium dopant will be investigated for their ability to protect an embedded Xenon cluster. For Xe/He clusters, various particle sizes (core size and dopant thickness) will be examined. Among other things, we will monitor the fluorescence spectrum, x-ray diffraction pattern, charge-state distribution, energy spectra, lattice dynamics, and dynamics of photoelectrons, Auger and secondary electrons in order to gain a more complete dynamical pic > ture of the interaction of intense x-ray pulses with nanoscale materials. The results will aide the development for larger systems, approaching the experimental sizes of 100 nm. > > > Our code includes a modified LAMMPS code to perform MD calculation. LAMMPS is known to have good scalability with MPI/OpenMP parallelization on high-performance computing machines. Our code has been used to investigate the ionization dynamics of homogeneous system on Mira and show excellent scaling efficiency up to 8192 nodes (65536 cores). > > > Since Monte-Carlo sampling is used, each calculation is repeated for many realizations until a numerical convergence is reached for the physical quantity of interest. Thus, many simulations, each uses 8-32 compute nodes, will be bundled as a 128-node job. For this coming quarter, we plan to submit 20 jobs, each will require 6 hours and 128 nodes. This corresponds to a total of 204800 core-hours. In addition, we will need about 1200 core-hours for development. > > Industry partnership: > Project URL: > Requested allocation: 206000 > Q1: 0 > Q2: 0 > Q3: 0 > Q4: 206000 > Justification: > Storage requirements: 1 TB > > > 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 Allocation Request
by Bair, Raymond A. 05 Jul '16

05 Jul '16

Since this is a paying project and the request is not that large, we should grant the request. Later, for FY17 I hope they use their experience to provide a more accurate estimate of the amount of time needed. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 7/5/16, 12:24 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: AARC1 Title: Modeling AARC 2016 Description: We perform first-principles density functional theory (DFT) at the GGA+U level. The U-ramping method as well as the more computationally expensive method based on the hybrid functional HSE06 as implemented in the VASP code, are employed. Ab-Initio Molecular Dynamics (AIMD) simulations will be performed to access activated states. Computational cells including up to four hundred atoms in the periodic unit are employed. This work is proprietary (confidential). Current: undetermined amount Justification: Requested: 300000 A specific reason has been given: This project is for a proprietary work. The progress of this project and increased demand for modeling requires additional computer allocation. 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 05 Jul '16

05 Jul '16

Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: AARC1 Title: Modeling AARC 2016 Description: We perform first-principles density functional theory (DFT) at the GGA+U level. The U-ramping method as well as the more computationally expensive method based on the hybrid functional HSE06 as implemented in the VASP code, are employed. Ab-Initio Molecular Dynamics (AIMD) simulations will be performed to access activated states. Computational cells including up to four hundred atoms in the periodic unit are employed. This work is proprietary (confidential). Current: undetermined amount Justification: Requested: 300000 A specific reason has been given: This project is for a proprietary work. The progress of this project and increased demand for modeling requires additional computer allocation. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

1 0

Re: [allocations-admins] [LCRC Accounts] Project Request: XRayCluster
by Bair, Raymond A. 05 Jul '16

05 Jul '16

Suggest we approve this for 200K. Category: P SC: Mat Sci POC: Wagner or Curtiss – need to ask them about this one ----------------------------------------- Ray Bair Argonne National Laboratory On 7/1/16, 11:59 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: Phay Ho Applicant's institution: ANL Applicant's division: CSE Project Name: XRayCluster Project title: Intense x-ray interactions of heterogeneous nanoclusters Associated funding: DOE Other Systems: Science: The x-ray free-electron laser (XFEL) pulses, currently available at the Linac Coherent Light Source (LCLS) and Spring-8 Angstrom Compact Free Electron Laser (SACLA) facilities provide researchers with unprecedented tools to resolve the dynamics of atoms and electrons with atomic resolution. A recent mode of operation involves sequences of two pulses with different photon energies and controllable femtosecond delay between pulses enabling pump-probe experiments to investigate matter under extreme conditions and create real-time “movies” to track the ultrafast processes as they evolve. However, radiation damage induced by high intensity x-ray radiation in these crystals is unavoidable. In particular, x-ray photoionization, inner-shell transitions (Auger and fluorescence) and secondary ionization can take place with high probability within the pulse duration, and these processes can damage the structure of the molecules and potentially limit the u sefulness of these intense x-ray pulses for molecular structural determination. Our goal is to investigate the fundamental mechanisms of the damage in clusters of varying size, with an ultimate aim of understanding phenomena from molecular to the nanometer scale. Project description: In order to obtain an atomistic view of the dynamical x-ray damage processes and the subsequent structural distortion on the target system throughout the x-ray pulse, we use a combined Monte-Carlo/Molecular-dynamics (MC/MD) computational model. At first, the rates of all inner-shell transitions and the cross sections of photoionization of each subshell will be obtained with Hartree-Fock-Slater calculation. During the x-ray pulse, the occurrences of the photo-ionization and inner-shell decay processes and the site of their occurrences are treated by Monte-Carlo type methods. Subsequently, the dynamics of the photoelectrons, Auger electrons and the atoms/ions in the systems are tracked using molecular dynamic method. The advantage of this MC/MD model is that it allows us to compute the time-dependent coherent x-ray diffraction pattern of the target system by tracking the position of the delocalized electrons and the configuration (electronic config uration and charge state) and positions of atoms/ions. We plan to investigate the effects of x-ray energy, pulse duration, pulse fluence and particle size (1 to 25 nm) on the complex mechanism of radiation damage with nanoscale doped rare-gas core-shell clusters as our target systems. Our choice of the target systems is motivated by the idea that a sacrificial layer (tamper) is added on the sample to prevent the rapid loss of electrons in the sample during the XFEL, resulting in improvement of the quality of sample's structural information recorded in the scattering patterns. In particular Helium dopant will be investigated for their ability to protect an embedded Xenon cluster. For Xe/He clusters, various particle sizes (core size and dopant thickness) will be examined. Among other things, we will monitor the fluorescence spectrum, x-ray diffraction pattern, charge-state distribution, energy spectra, lattice dynamics, and dynamics of photoelectrons, Auger and secondary electrons in order to gain a more complete dynamical pic ture of the interaction of intense x-ray pulses with nanoscale materials. The results will aide the development for larger systems, approaching the experimental sizes of 100 nm. Our code includes a modified LAMMPS code to perform MD calculation. LAMMPS is known to have good scalability with MPI/OpenMP parallelization on high-performance computing machines. Our code has been used to investigate the ionization dynamics of homogeneous system on Mira and show excellent scaling efficiency up to 8192 nodes (65536 cores). Since Monte-Carlo sampling is used, each calculation is repeated for many realizations until a numerical convergence is reached for the physical quantity of interest. Thus, many simulations, each uses 8-32 compute nodes, will be bundled as a 128-node job. For this coming quarter, we plan to submit 20 jobs, each will require 6 hours and 128 nodes. This corresponds to a total of 204800 core-hours. In addition, we will need about 1200 core-hours for development. Industry partnership: Project URL: Requested allocation: 206000 Q1: 0 Q2: 0 Q3: 0 Q4: 206000 Justification: Storage requirements: 1 TB 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: TDSE-APS
by John Blaas 05 Jul '16

05 Jul '16

Ray, This project has been created and time allocated to it. JB On Tue, Jul 5, 2016 at 9:44 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Has this change been made? > > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > > > On 6/27/16, 3:43 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: > > This seems fine at the 51K level. > > Ray > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > and the University of Chicago > > On 6/27/16, 3:40 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: Alvaro VazquezMayagoitia > Applicant's institution: ANL > Applicant's division: LCF > Project Name: TDSE-APS > Project title: Time dependend quantum approaches to support APS X-ray experiments > Associated funding: DOE > Other Systems: Cooley/LCF > Science: In the recent years, the advent of novel laser-based and accelerator-based sources have enabled the generation of very short (few femtosecond) x-ray pulses. While at synchrotrons many studies have been reported about x-ray induced molecular phenomena, i.e. processes in molecules triggered by the absorption of an x-ray photon, only the final products after interaction (electrons, ions, photons) were accesible, missing the key information about the intermediate transient states and the underlying charge transfer mechanisms. Two recent experiments [1,2] at the Linac Coherent Light Source at SLAC have demonstrated the promising perspectives of exploring x-ray induced molecular processes with ultrashort x-ray pulses. Those pulses achieve such temporal resolution that allows to have access to the most fundamental and universal electron relaxations that are involved in molecules after x-ray excitation. From the theoretical point of view, this poses a big ch > allenge. The development of novel numerical models are needed to describe the electron relaxations in molecules at the same foot than x-ray interactions. Theory will play an important role in these first steps, guiding future experiments and identifying the key observables to look at, for example transient effects on the Auger spectrum, charge transfer induced by Auger processes, or the role of coherence in x-ray photochemistry. > > At the AMO group of CSE at ANL, in collaboration with a ALCF group, have taken a first step towards modeling such complex dynamics. A new time-dependent code, mixing time-dependent SchrÃ¶dinger equation solvers with quantum chemistry codes using continuum orbitals, have been developed in order to address the more fundamental questions of ultrashort x-ray pulses interacting with molecules. The time-dependent model is quite numerically heavy, mainly because the dynamics accounts for one or two electrons in the continuum. The parallelization of the code is required and LCRC offer the perfect resources for building up our code. > [1] C. E. Liekhus-Schmaltz, et al. Ultrafast isomerization initiated by x-ray core ionization. Nat. Commun. 6, 8199 (2015) > [2] A. PicÃ³n et al., Hetero-site-specific X-ray pump-probe spectroscopy for femtosecond intramolecular dynamics, Nature Commun. 7, 11652 (2016) > > > Project description: We plan to run ~80 calculations using 1 node each for ~1-10 hrs. We recently added OpenMP to our code and applied vectorization techniques which reduced 10x times the walltime of our calculations. we plan to extend our parallelization with MPI. > > Most of the calculations will be carried out by two summer interns. > Industry partnership: > Project URL: > Requested allocation: 51000 > Q1: 0 > Q2: 0 > Q3: 1000 > Q4: 50000 > Justification: We currently run a binary that computes transitions states between core electrons to continuum states and internal transitions. > We recently modified our serial code to use multiple threads. Our code scales to 32 cores per node. We plan to apply MPI parallelization. > > Storage requirements: 1 TB > > > 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: TDSE-APS
by Bair, Raymond A. 05 Jul '16

05 Jul '16

Has this change been made? ----------------------------------------- Ray Bair Argonne National Laboratory On 6/27/16, 3:43 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: This seems fine at the 51K level. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 6/27/16, 3:40 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: Alvaro VazquezMayagoitia Applicant's institution: ANL Applicant's division: LCF Project Name: TDSE-APS Project title: Time dependend quantum approaches to support APS X-ray experiments Associated funding: DOE Other Systems: Cooley/LCF Science: In the recent years, the advent of novel laser-based and accelerator-based sources have enabled the generation of very short (few femtosecond) x-ray pulses. While at synchrotrons many studies have been reported about x-ray induced molecular phenomena, i.e. processes in molecules triggered by the absorption of an x-ray photon, only the final products after interaction (electrons, ions, photons) were accesible, missing the key information about the intermediate transient states and the underlying charge transfer mechanisms. Two recent experiments [1,2] at the Linac Coherent Light Source at SLAC have demonstrated the promising perspectives of exploring x-ray induced molecular processes with ultrashort x-ray pulses. Those pulses achieve such temporal resolution that allows to have access to the most fundamental and universal electron relaxations that are involved in molecules after x-ray excitation. From the theoretical point of view, this poses a big ch allenge. The development of novel numerical models are needed to describe the electron relaxations in molecules at the same foot than x-ray interactions. Theory will play an important role in these first steps, guiding future experiments and identifying the key observables to look at, for example transient effects on the Auger spectrum, charge transfer induced by Auger processes, or the role of coherence in x-ray photochemistry. At the AMO group of CSE at ANL, in collaboration with a ALCF group, have taken a first step towards modeling such complex dynamics. A new time-dependent code, mixing time-dependent SchrÃ¶dinger equation solvers with quantum chemistry codes using continuum orbitals, have been developed in order to address the more fundamental questions of ultrashort x-ray pulses interacting with molecules. The time-dependent model is quite numerically heavy, mainly because the dynamics accounts for one or two electrons in the continuum. The parallelization of the code is required and LCRC offer the perfect resources for building up our code. [1] C. E. Liekhus-Schmaltz, et al. Ultrafast isomerization initiated by x-ray core ionization. Nat. Commun. 6, 8199 (2015) [2] A. PicÃ³n et al., Hetero-site-specific X-ray pump-probe spectroscopy for femtosecond intramolecular dynamics, Nature Commun. 7, 11652 (2016) Project description: We plan to run ~80 calculations using 1 node each for ~1-10 hrs. We recently added OpenMP to our code and applied vectorization techniques which reduced 10x times the walltime of our calculations. we plan to extend our parallelization with MPI. Most of the calculations will be carried out by two summer interns. Industry partnership: Project URL: Requested allocation: 51000 Q1: 0 Q2: 0 Q3: 1000 Q4: 50000 Justification: We currently run a binary that computes transitions states between core electrons to continuum states and internal transitions. We recently modified our serial code to use multiple threads. Our code scales to 32 cores per node. We plan to apply MPI parallelization. Storage requirements: 1 TB 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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