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

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3
by John Blaas 26 Jul '16

26 Jul '16

Additional 150k granted. JB On Tue, Jul 26, 2016 at 9:29 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Anh’s response seems adequate. I recommend granting the 150K to ReNiO3 > > Ray > > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > > > On 7/25/16, 2:43 PM, "Low, John J." <jlow(a)mcs.anl.gov> wrote: > > Ray, > > Do you need more information from Anh about his request? > > John J. Low > Principal Computational Science Specialist > Computing, Environment and Life Sciences > Building 240, 2143 > 9700 South Cass Avenue > Argonne National Laboratory > Argonne, IL 60439. > 630-252-0045 > www.linkedin.com/pub/john-low/15/8b0/5aa/ > > > ________________________________________ > From: Ngo, Anh Tuan > Sent: Monday, July 25, 2016 2:39 PM > To: Low, John J. > Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 > > Hi John, > We are writing a draft and it will circulate around coauthors. I think we will submit soon. > Thanks, > Anh > ________________________________________ > From: Low, John J. > Sent: Monday, July 25, 2016 2:19 PM > To: Ngo, Anh Tuan > Cc: Bair, Raymond A. > Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 > > Anh, > > Will these calculations lead to a submitted publication before the end of the quarter (9/31/16). > > Any additional details would help. > > I will do what I can. You are likely to get a large fraction of what you request. > > > John J. Low > Principal Computational Science Specialist > Computing, Environment and Life Sciences > Building 240, 2143 > 9700 South Cass Avenue > Argonne National Laboratory > Argonne, IL 60439. > 630-252-0045 > www.linkedin.com/pub/john-low/15/8b0/5aa/ > > > ________________________________________ > From: Ngo, Anh Tuan > Sent: Monday, July 25, 2016 1:33 PM > To: Low, John J. > Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 > > Dear John, > We currently need to address pressures from 3.5 GPa to 5 GPa. We will need to do ~ 22 calculations. > Each calculation will takes roughly 6912 (= 16*6*72) CPU hours and thus we have requested 150000 CPU hours. > Could you please help? > Thanks and best regards, > Anh > ________________________________________ > From: Low, John J. > Sent: Monday, July 25, 2016 12:50 PM > To: Ngo, Anh Tuan > Subject: FW: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 > > Anh Ngo, > > Could you provide more details on how you are going to use the additional time you have requested? > > Examples of the calculations you plan to complete would be useful. > > If you are trying to meet deadlines for a paper, proposal and/or meeting, that would be helpful too. > > Thanks, > > John J. Low > Principal Computational Science Specialist > Computing, Environment and Life Sciences > Building 240, 2143 > 9700 South Cass Avenue > Argonne National Laboratory > Argonne, IL 60439. > 630-252-0045 > www.linkedin.com/pub/john-low/15/8b0/5aa/ > > > ________________________________________ > From: Bair, Raymond A. > Sent: Monday, July 25, 2016 11:20 AM > To: Low, John J. > Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 > > John, > > We need the same info for this project. e.g., what the time is needed for, urgent deadlines, etc. Please check with Ngo. > > Ray > > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > > > On 7/18/16, 10:45 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: ango (Anh Ngo) > Project: ReNiO3 > Title: Structural Evolution of rare earth nickelates under high pressure conditions > Description: Structure optimizations of ReNiO3 (~80 atoms) with different magnetic configurations will be carried out using (2 x 1x 2) bulk unit cells. By comparing different magnetic ordering energies we will conclude which configuration corresponding to the ground state energy. > Once ground state structure is found we will go on to address the structural dependence of ReNiO3 under high pressure. We intend to carry out the density functional theory (DFT) calculations using the VASP package. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. Those programs are currently available on Blues cluster and scale reasonably well on parallel processors. > Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different spin configurations) using GGA+U takes approximately 4608 CPU hours (16*6*48) and we plan roughly 60 of such calculations. For pressure calculations, since ReNiO3 is a correlated complex oxide,Â we will perform density functional theory (DFT) calculations using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the atomic relaxations within the unit cells. This takes roughly 4608 CPU hours (16*6*48) and we plan to run 80 of these calculations. To investigate metal-insulator transition we plan to run additional 66 HSE calculations for the density of state (DOS) at the ambient pressures of 0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 =949248 core hours. > Current: undetermined amount > Justification: VASP package is widely used on Blues and its scaling is well documented. > > Requested: 150000 > > A specific reason has been given: > We need more allocation for this project. > Thanks, > Anh Ngo and Peter Zapol > > 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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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request for the AlN project
by John Blaas 26 Jul '16

26 Jul '16

Granted an additional 200k for Q4. JB On Tue, Jul 26, 2016 at 9:31 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This answers my questions. Recommend granting the requested 200K. > > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > > > On 7/25/16, 3:23 PM, "Low, John J." <jlow(a)mcs.anl.gov> wrote: > > Here is some more information about Anh Tuan Ngo's AlN allocation request. > > > John J. Low > Principal Computational Science Specialist > Computing, Environment and Life Sciences > Building 240, 2143 > 9700 South Cass Avenue > Argonne National Laboratory > Argonne, IL 60439. > 630-252-0045 > www.linkedin.com/pub/john-low/15/8b0/5aa/ > > > ________________________________________ > From: Ngo, Anh Tuan > Sent: Monday, July 25, 2016 3:20 PM > To: Low, John J. > Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request > > Hi John, > We are finalizing this project and will write a paper. We would like to do 8 calculations more with 200 atoms of the (0001) surface of AlN. > Each energy optimization in VASP takes approximately 24576 CPU hours (16*16*96), and hence we will need ~ 200,000 CPU hours more. As you see, we already used all locations we requested at the beginning. > > Thanks for your supports, > Anh > _______________________________________ > From: Low, John J. > Sent: Monday, July 25, 2016 11:54 AMd > To: Ngo, Anh Tuan > Subject: FW: [allocations-admins] [LCRC Accounts] Project Allocation Request > > Anh Ngo, > > Could you provide more details on how you are going to use the additional time you have requested? > > Examples of the calculations you plan to complete would be useful. > > If you are trying to meet deadlines for a paper, proposal and/or meeting, that would be helpful too. > > Thanks, > > John J. Low > Principal Computational Science Specialist > Computing, Environment and Life Sciences > Building 240, 2143 > 9700 South Cass Avenue > Argonne National Laboratory > Argonne, IL 60439. > 630-252-0045 > www.linkedin.com/pub/john-low/15/8b0/5aa/ > > > ________________________________________ > From: Bair, Raymond A. > Sent: Monday, July 25, 2016 11:18 AM > To: Low, John J. > Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request > > John, > > We need more information about what the time is needed for, urgent deadlines, etc. Please check with Ngo. > > Ray > > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > > > On 7/18/16, 8:55 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: ango (Anh Ngo) > Project: AlN > Title: A DFT study of reaction pathways of NH3 decomposition on AlN (0001) surface > Description: Previously, we have performed structure optimizations of the adsorbate-free (0001) surface of AlN and determined reaction pathways for NH3 decomposition using (2 Ã— 2) surface unit cells. Next, we will perform density functional theory (DFT) calculations to determine structure, bonding, and reaction energies of the Al adsorbed species. We will also extend our calculations to other surface orientations, including stepped surfaces. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. The Climbing Nudged Elastic Band (cNEB) method of Henkelman and coworkers will be used to calculate transition states and activation barriers for formation of different surface species. > Each structure in the supported (0001) surface of AlN typically involves ~100 atoms. To obtain accurate reaction energies and barriers, rigorous density functional theory (DFT) calculations are needed. We intend to carry out the DFT calculations using the VASP package. VASP is currently available on Blues cluster and scaling with number of processors is well established. For the MPI version of VASP with the system size of ~100 atoms, a good performance was observed up to 32 processors. > Energy optimization in VASP takes approximately 1000 CPU hours and we plan approximately 200 of such calculations for different adsorbate geometries for each of 3 surface orientations. The Climbing Nudged Elastic Band (cNEB) calculation (with 5 to 7 images) takes approximately 3000 CPU hours and we plan to run 60 of these calculations to find reaction pathways. > So our total request is 1000*200*3 + 60*3000 = 850,000 core hours > > Current: undetermined amount > Justification: VASP performance on Blues is well established, we use the latest version maintained on Blues. > > Requested: 200000 > > A specific reason has been given: > We need more allocation for this project. Thanks > > 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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New LCRC report submitted for support
by support＠lcrc.anl.gov 26 Jul '16

26 Jul '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=support

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Re: [allocations-admins] [LCRC Accounts] Project Request: chargetransport
by John Blaas 26 Jul '16

26 Jul '16

Created and allocation granted. JB On Mon, Jul 25, 2016 at 1:06 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > With Marton’s clarification below, I think we can proceed to create this project with 200K for FY2016. > > Ray > > From: Marton Voeroes <mvoeroes(a)anl.gov> > Date: Monday, July 25, 2016 at 12:05 PM > To: Ray Bair <rbair(a)anl.gov> > Subject: Re: LCRC Project Request: chargetransport > > Dear Ray, > > We received your new LCRC request for the project chargetransport and have a couple of questions. > >>Since we are nearing the end of the fiscal year, the LCRC time that is available is for use between now and September 30th. Are you >requesting 450,000 core-hours to use during that 2.2 month period? If so, we will need to poll the LCRC Allocations Committee for >approval. If 450K was the annual amount needed, then please tell us what is requested for the next 2.2 months. > > Thank you for the clarification. I was a little confused about the end date of the allocation (I apologize, I did not read the instructions carefully), so I was counting on using this until the end of the calendar year. If I could use half of the requested amount through September 30th, that would be great and probably enough for a successful completion of the main objectives. > >>In the proposal it talks about typical runs using tens of hours on a few hundred processors. Does that mean a few hundred cores or a >few hundred nodes? Blues only has 370 nodes, so requesting more than 150 at a time can result in a long wait for your job to start. > > Few hundred cores. With 16 cores per node this means that I would be using 10-20 nodes for an average job. I will also try running larger jobs for certain systems and setups. > > Thank you, > Marton > > -- > Aneesur Rahman Fellow > Materials Science Division > Argonne National Laboratory > > > ----------------------------------------- > > > On 7/20/16, 3:25 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: > > Hello, > > A new project on the LCRC cluster has been requested. Please forward > the information on to the LCRC Allocation sub-committee. > > Applicant's name: Marton Voros > Applicant's institution: ANL > Applicant's division: MSD > Project Name: chargetransport > Project title: Charge transport in energy materials from first principles > Associated funding: LDRD -- Charge Transport in Nanostructured Materials from ab initio Simulations > Other Systems: NERSC, 200.000 hours > Science: The ultimate goal of this project is to understand and engineer charge transfer processes in materials relevant for energy storage and conversion. In the immediate future, we will be looking at disproportionation in Lithium Manganese Oxide (LMO) batteries. It is known that disproportionation is a detrimental process but the atomistic reasons leading to it are yet unknown. Since disproportionation can be imagined as a charge transfer process, our computational program may reveal the atomistic reasons behind disproportionation and help propose strategies to eliminate it. Having understood this process in bulk and slab models of LMO, we will turn towards other oxide materials and we will also look at charge transport across interfaces. > Project description: We will be using first principles methods based on density functional theory. In particular, for simulating oxide cathode materials we are planning to use the plane wave code Quantum Espresso (QE). QE can make use of efficient linear algebra (Lapack, BLAS, Scalapack, BLACS) and FFT libraries, if they are available. QE was shown to efficiently scale to a few hundreds of processors in the case of non-hybrid functional calculations. Hybrid functional calculations can scale up to a few thousands of cores. We will plan to use 80% of our allocation on non-hybrid functional calculations and we will use the remaining 20% of the time to do more expensive (but also more accurate) hybrid functional calculations on selected systems. A typical non-hybrid functional calculation will take several hours of wall clock time (up to tens of hours) on a few hundred processors. There is an efficient restart mechanism in QE allowing use to run smaller jobs. This is useful > if the wall-clock time limit does not allow to finish big calculations in one step. To simulate charge transfer processes, we will first identify sites that localize charges in the form of polaron-like carriers. Then, we will use nudged-elastic band and Marcus-theory-like methods to simulate charge transfer between the sites. > > We will also use cluster models to simulate excited state charge transfer processes. Our preliminary tests showed that NWChem is the best suited code at present to simulate charge transfer in the excited state. NWChem was also shown to scale efficiently to a few hundreds of processors. > > > Industry partnership: > Project URL: > Requested allocation: 450000 > Q1: 0 > Q2: 0 > Q3: 0 > Q4: 450000 > Justification: > Storage requirements: 2 TB. We will need to, at least temporarily, save wave functions and charge densities to enable efficient restarts of QE calculations. Since these quantities are saved on grids and can be several tens of GBs in size, we estimate we will need about 2 TB of storage. > > > 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: copolymer_dsa
by John Blaas 26 Jul '16

26 Jul '16

Created and allocation granted JB On Mon, Jul 25, 2016 at 11:24 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This 96K request seems reasonable. > > Ray > > > ----------------------------------------- > Ray Bair > Argonne National Laboratory > > > On 7/19/16, 1:46 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: Abelardo Ramirez-Hernandez > Applicant's institution: ANL > Applicant's division: MSD > Project Name: copolymer_dsa > Project title: Directed Self-Assembly of Block Copolymers > Associated funding: > Other Systems: > Science: The morphology of a block copolymer thin film is particularly sensitive to its boundary conditions. Lithographic applications of block polymers in the microelectronics and memory device industries require formation of particular complex morphologies. Current fabrication targets envisage the creation of dense arrays of structures with domain sizes in the sub-10 > nm regime. In this project, a coarse grained approach will be used to perform a systematic study of a wide range of polymeric material combinations and conditions, leading to optimal assembly. We will consider the effect of molecular weight, block copolymer film thickness and chain architecture, and degree of incompatibility, etc. Our results will be summarized in the form of generic phase diagrams that should serve as a guide for experiments. > Project description: Our efforts in this project will be focused on the > self-assembly of block copolymer thin films directed by patterned surfaces. Given the relatively large number of parameters involved, a combinatorial search of optimal conditions is necessary. Multiple simulations will be bundled together as ensemble jobs using a coarse grained simulation approach. Ensemble runs performing parameter sweep (chain architecture, polymer-substrate interactions, etc.) will be structured as 24-hour ensemble runs. > Industry partnership: Brewer Science > Project URL: > Requested allocation: 96000 > Q1: 0 > Q2: 0 > Q3: 0 > Q4: 96000 > Justification: > Storage requirements: 1TB > > > The requester has used undetermined amount hours of their initial startup project. > > In addition to approving an initial amount, please specify a Category > and Subcategory for this project. For a list of the current selection > of approved categories, please see: > > https://wiki.lcrc.anl.gov/wiki/Processes/Categories > > Once the Allocation committee has approved the project, please go to > the Project Management page to create it: > > https://accounts.lcrc.anl.gov/projects.php > > Thank You, > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request for the AlN project
by Bair, Raymond A. 26 Jul '16

26 Jul '16

This answers my questions. Recommend granting the requested 200K. ----------------------------------------- Ray Bair Argonne National Laboratory On 7/25/16, 3:23 PM, "Low, John J." <jlow(a)mcs.anl.gov> wrote: Here is some more information about Anh Tuan Ngo's AlN allocation request. John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/ ________________________________________ From: Ngo, Anh Tuan Sent: Monday, July 25, 2016 3:20 PM To: Low, John J. Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request Hi John, We are finalizing this project and will write a paper. We would like to do 8 calculations more with 200 atoms of the (0001) surface of AlN. Each energy optimization in VASP takes approximately 24576 CPU hours (16*16*96), and hence we will need ~ 200,000 CPU hours more. As you see, we already used all locations we requested at the beginning. Thanks for your supports, Anh _______________________________________ From: Low, John J. Sent: Monday, July 25, 2016 11:54 AMd To: Ngo, Anh Tuan Subject: FW: [allocations-admins] [LCRC Accounts] Project Allocation Request Anh Ngo, Could you provide more details on how you are going to use the additional time you have requested? Examples of the calculations you plan to complete would be useful. If you are trying to meet deadlines for a paper, proposal and/or meeting, that would be helpful too. Thanks, John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/ ________________________________________ From: Bair, Raymond A. Sent: Monday, July 25, 2016 11:18 AM To: Low, John J. Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request John, We need more information about what the time is needed for, urgent deadlines, etc. Please check with Ngo. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 7/18/16, 8:55 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: ango (Anh Ngo) Project: AlN Title: A DFT study of reaction pathways of NH3 decomposition on AlN (0001) surface Description: Previously, we have performed structure optimizations of the adsorbate-free (0001) surface of AlN and determined reaction pathways for NH3 decomposition using (2 Ã— 2) surface unit cells. Next, we will perform density functional theory (DFT) calculations to determine structure, bonding, and reaction energies of the Al adsorbed species. We will also extend our calculations to other surface orientations, including stepped surfaces. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. The Climbing Nudged Elastic Band (cNEB) method of Henkelman and coworkers will be used to calculate transition states and activation barriers for formation of different surface species. Each structure in the supported (0001) surface of AlN typically involves ~100 atoms. To obtain accurate reaction energies and barriers, rigorous density functional theory (DFT) calculations are needed. We intend to carry out the DFT calculations using the VASP package. VASP is currently available on Blues cluster and scaling with number of processors is well established. For the MPI version of VASP with the system size of ~100 atoms, a good performance was observed up to 32 processors. Energy optimization in VASP takes approximately 1000 CPU hours and we plan approximately 200 of such calculations for different adsorbate geometries for each of 3 surface orientations. The Climbing Nudged Elastic Band (cNEB) calculation (with 5 to 7 images) takes approximately 3000 CPU hours and we plan to run 60 of these calculations to find reaction pathways. So our total request is 1000*200*3 + 60*3000 = 850,000 core hours Current: undetermined amount Justification: VASP performance on Blues is well established, we use the latest version maintained on Blues. Requested: 200000 A specific reason has been given: We need more allocation for this project. Thanks 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 - ReNiO3
by Bair, Raymond A. 26 Jul '16

26 Jul '16

Anh’s response seems adequate. I recommend granting the 150K to ReNiO3 Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 7/25/16, 2:43 PM, "Low, John J." <jlow(a)mcs.anl.gov> wrote: Ray, Do you need more information from Anh about his request? John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/ ________________________________________ From: Ngo, Anh Tuan Sent: Monday, July 25, 2016 2:39 PM To: Low, John J. Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 Hi John, We are writing a draft and it will circulate around coauthors. I think we will submit soon. Thanks, Anh ________________________________________ From: Low, John J. Sent: Monday, July 25, 2016 2:19 PM To: Ngo, Anh Tuan Cc: Bair, Raymond A. Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 Anh, Will these calculations lead to a submitted publication before the end of the quarter (9/31/16). Any additional details would help. I will do what I can. You are likely to get a large fraction of what you request. John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/ ________________________________________ From: Ngo, Anh Tuan Sent: Monday, July 25, 2016 1:33 PM To: Low, John J. Subject: RE: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 Dear John, We currently need to address pressures from 3.5 GPa to 5 GPa. We will need to do ~ 22 calculations. Each calculation will takes roughly 6912 (= 16*6*72) CPU hours and thus we have requested 150000 CPU hours. Could you please help? Thanks and best regards, Anh ________________________________________ From: Low, John J. Sent: Monday, July 25, 2016 12:50 PM To: Ngo, Anh Tuan Subject: FW: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 Anh Ngo, Could you provide more details on how you are going to use the additional time you have requested? Examples of the calculations you plan to complete would be useful. If you are trying to meet deadlines for a paper, proposal and/or meeting, that would be helpful too. Thanks, John J. Low Principal Computational Science Specialist Computing, Environment and Life Sciences Building 240, 2143 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-0045 www.linkedin.com/pub/john-low/15/8b0/5aa/ ________________________________________ From: Bair, Raymond A. Sent: Monday, July 25, 2016 11:20 AM To: Low, John J. Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request - ReNiO3 John, We need the same info for this project. e.g., what the time is needed for, urgent deadlines, etc. Please check with Ngo. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 7/18/16, 10:45 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: ango (Anh Ngo) Project: ReNiO3 Title: Structural Evolution of rare earth nickelates under high pressure conditions Description: Structure optimizations of ReNiO3 (~80 atoms) with different magnetic configurations will be carried out using (2 x 1x 2) bulk unit cells. By comparing different magnetic ordering energies we will conclude which configuration corresponding to the ground state energy. Once ground state structure is found we will go on to address the structural dependence of ReNiO3 under high pressure. We intend to carry out the density functional theory (DFT) calculations using the VASP package. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. Those programs are currently available on Blues cluster and scale reasonably well on parallel processors. Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different spin configurations) using GGA+U takes approximately 4608 CPU hours (16*6*48) and we plan roughly 60 of such calculations. For pressure calculations, since ReNiO3 is a correlated complex oxide,Â we will perform density functional theory (DFT) calculations using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the atomic relaxations within the unit cells. This takes roughly 4608 CPU hours (16*6*48) and we plan to run 80 of these calculations. To investigate metal-insulator transition we plan to run additional 66 HSE calculations for the density of state (DOS) at the ambient pressures of 0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 =949248 core hours. Current: undetermined amount Justification: VASP package is widely used on Blues and its scaling is well documented. Requested: 150000 A specific reason has been given: We need more allocation for this project. Thanks, Anh Ngo and Peter Zapol This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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New LCRC report submitted for Test
by support＠lcrc.anl.gov 25 Jul '16

25 Jul '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=Test

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Re: [allocations-admins] [LCRC Accounts] Project Request: chargetransport
by Bair, Raymond A. 25 Jul '16

25 Jul '16

With Marton’s clarification below, I think we can proceed to create this project with 200K for FY2016. Ray From: Marton Voeroes <mvoeroes(a)anl.gov> Date: Monday, July 25, 2016 at 12:05 PM To: Ray Bair <rbair(a)anl.gov> Subject: Re: LCRC Project Request: chargetransport Dear Ray, We received your new LCRC request for the project chargetransport and have a couple of questions. >Since we are nearing the end of the fiscal year, the LCRC time that is available is for use between now and September 30th. Are you >requesting 450,000 core-hours to use during that 2.2 month period? If so, we will need to poll the LCRC Allocations Committee for >approval. If 450K was the annual amount needed, then please tell us what is requested for the next 2.2 months. Thank you for the clarification. I was a little confused about the end date of the allocation (I apologize, I did not read the instructions carefully), so I was counting on using this until the end of the calendar year. If I could use half of the requested amount through September 30th, that would be great and probably enough for a successful completion of the main objectives. >In the proposal it talks about typical runs using tens of hours on a few hundred processors. Does that mean a few hundred cores or a >few hundred nodes? Blues only has 370 nodes, so requesting more than 150 at a time can result in a long wait for your job to start. Few hundred cores. With 16 cores per node this means that I would be using 10-20 nodes for an average job. I will also try running larger jobs for certain systems and setups. Thank you, Marton -- Aneesur Rahman Fellow Materials Science Division Argonne National Laboratory ----------------------------------------- On 7/20/16, 3:25 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Marton Voros Applicant's institution: ANL Applicant's division: MSD Project Name: chargetransport Project title: Charge transport in energy materials from first principles Associated funding: LDRD -- Charge Transport in Nanostructured Materials from ab initio Simulations Other Systems: NERSC, 200.000 hours Science: The ultimate goal of this project is to understand and engineer charge transfer processes in materials relevant for energy storage and conversion. In the immediate future, we will be looking at disproportionation in Lithium Manganese Oxide (LMO) batteries. It is known that disproportionation is a detrimental process but the atomistic reasons leading to it are yet unknown. Since disproportionation can be imagined as a charge transfer process, our computational program may reveal the atomistic reasons behind disproportionation and help propose strategies to eliminate it. Having understood this process in bulk and slab models of LMO, we will turn towards other oxide materials and we will also look at charge transport across interfaces. Project description: We will be using first principles methods based on density functional theory. In particular, for simulating oxide cathode materials we are planning to use the plane wave code Quantum Espresso (QE). QE can make use of efficient linear algebra (Lapack, BLAS, Scalapack, BLACS) and FFT libraries, if they are available. QE was shown to efficiently scale to a few hundreds of processors in the case of non-hybrid functional calculations. Hybrid functional calculations can scale up to a few thousands of cores. We will plan to use 80% of our allocation on non-hybrid functional calculations and we will use the remaining 20% of the time to do more expensive (but also more accurate) hybrid functional calculations on selected systems. A typical non-hybrid functional calculation will take several hours of wall clock time (up to tens of hours) on a few hundred processors. There is an efficient restart mechanism in QE allowing use to run smaller jobs. This is useful if the wall-clock time limit does not allow to finish big calculations in one step. To simulate charge transfer processes, we will first identify sites that localize charges in the form of polaron-like carriers. Then, we will use nudged-elastic band and Marcus-theory-like methods to simulate charge transfer between the sites. We will also use cluster models to simulate excited state charge transfer processes. Our preliminary tests showed that NWChem is the best suited code at present to simulate charge transfer in the excited state. NWChem was also shown to scale efficiently to a few hundreds of processors. Industry partnership: Project URL: Requested allocation: 450000 Q1: 0 Q2: 0 Q3: 0 Q4: 450000 Justification: Storage requirements: 2 TB. We will need to, at least temporarily, save wave functions and charge densities to enable efficient restarts of QE calculations. Since these quantities are saved on grids and can be several tens of GBs in size, we estimate we will need about 2 TB of storage. The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Request: copolymer_dsa
by Bair, Raymond A. 25 Jul '16

25 Jul '16

This 96K request seems reasonable. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 7/19/16, 1:46 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: Abelardo Ramirez-Hernandez Applicant's institution: ANL Applicant's division: MSD Project Name: copolymer_dsa Project title: Directed Self-Assembly of Block Copolymers Associated funding: Other Systems: Science: The morphology of a block copolymer thin film is particularly sensitive to its boundary conditions. Lithographic applications of block polymers in the microelectronics and memory device industries require formation of particular complex morphologies. Current fabrication targets envisage the creation of dense arrays of structures with domain sizes in the sub-10 nm regime. In this project, a coarse grained approach will be used to perform a systematic study of a wide range of polymeric material combinations and conditions, leading to optimal assembly. We will consider the effect of molecular weight, block copolymer film thickness and chain architecture, and degree of incompatibility, etc. Our results will be summarized in the form of generic phase diagrams that should serve as a guide for experiments. Project description: Our efforts in this project will be focused on the self-assembly of block copolymer thin films directed by patterned surfaces. Given the relatively large number of parameters involved, a combinatorial search of optimal conditions is necessary. Multiple simulations will be bundled together as ensemble jobs using a coarse grained simulation approach. Ensemble runs performing parameter sweep (chain architecture, polymer-substrate interactions, etc.) will be structured as 24-hour ensemble runs. Industry partnership: Brewer Science Project URL: Requested allocation: 96000 Q1: 0 Q2: 0 Q3: 0 Q4: 96000 Justification: Storage requirements: 1TB The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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