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

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 30 Jan '16

30 Jan '16

Hello, A change in allocation has been requested: Requester: jlopez (Juan Lopez-Encarnacion) Project: Comp_Soft_Catalysts Title: Soft Catalysts for Green Chemistry and Energy applications Description: In the FY2016, the computational plan will continue focus on exploration the catalytic performance of different type of Ta-Hydride/POP, and early metals-based/POP catalysts in term of reducing the energy barriers on the reaction mechanism of two specific chemical reactions. One of the targeted processes with Ta-Hydride/POP (solid catalyst) is the mechanism for dissociation of gas-phase N2 on the presence of H2 gas (i.e., one of the challenging problem in catalysis, because the high temperature and high pressure required in the current industrial process for ammonia synthesis from air). In addition, we are planning to explore early metals based POP catalyst to test hydrogenation reactions of alkenes to alkanes. Based on our preliminary results, we expect the Ta-hydride and early metals-based reaction centers embedded on POP supports to reduce the relevant reaction barriers as compared to those of the more common supports, e.g., silica or alumina based. The struc tural and electronic aspects of reactants, intermediates, transition states, and products will be explored and characterized using state-of-the-art density functional theory. The number of atoms treated at a time will vary from a few to a few tens (e.g., in organometallic parents of the single-metal reaction centers and substrates), from tens to about a hundred (e.g., molecular models of the POP alone, and intermediates complexes which involve interactions of substrates with the catalyst). The mechanistic aspects of the reactions will be evaluated and characterized using generalized-gradient-approximation and transition state theory as implemented on NWChem. The requested time is based on estimates performed on Fusion (see below). The methods used to study the kinetics aspects, especially; searching of transition state structures (nudge-elastic-band theory and/or constraint-optimization technique) and normal mode analysis (harmonic-approximation) of our atomic systems require considerably computational power/time. The expected number of project members is three (3) or more. Current: undetermined amount Justification: The scaling efficiency on Fusion was tested using the code SIESTA in the full optimization of the atomic structure and cell volume of a crystalline porous organic polymer, which contain a total of 584 atoms: 192 atoms of H (5 numerical basis function per each H), 360 atoms of C (13 numerical basis function per each C), and 32 atoms of O (13 numerical basis function per each O) in its unit cell; a total of 6,056 basis functions. Substantial speed-up is achieved with the increase in the number of cores: Cores Average elapsed time per optimization step (min) 16 4.38 32 2.70 64 2.34 128 1.68 Requested: 200000 A specific reason has been given: My current allocation is negative and we still need to run several jobs as soon as possible, thank you. *Comp_Soft_Catalysts -13209 [jlopez@flogin2 TS-2to3-w-Li]$ qsub run.pbs Notice: Project "Comp_Soft_Catalysts" has a negative allocation balance; your job will run at the lowest priority. qsub: Job exceeds queue resource limits MSG=cannot satisfy queue max walltime requirement 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: OP_GCIsimulations
by Aithal, Shashikant M. 29 Jan '16

29 Jan '16

I agree - it is not a small project, resource-wise. Shashi ________________________________________ From: allocations-admins-bounces(a)lcrc.anl.gov [allocations-admins-bounces(a)lcrc.anl.gov] on behalf of Bair, Raymond A. [rbair(a)anl.gov] Sent: Friday, January 29, 2016 3:53 PM To: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Request: OP_GCIsimulations I presume that Sibendu knows that we do not support 4 processor jobs. Besides that, this new project looks OK for 100K approval. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 1/29/16, 12:50 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: Sibendu Som >Applicant's institution: ANL > Applicant's division: Energy Systems > Project Name: OP_GCIsimulations > Project title: Optimizing Gasoline Compression Ignition in Opposed Piston Engine Configuration with CFD > Associated funding: DOE ARPAE-E > Other Systems: Achates Power Inc. (API), Delphi > Science: Under this ARPA-E project we have proposed to develop and demonstrate a multi-cylinder opposed piston (OP) engine operating on gasoline fuel with compression ignition. Combustion development shall be performed on a single cylinder version of Opposed Piston Gasoline Compression Ignition (OPGCI) engine heavily guided by Computational Fluid Dynamics (CFD) simulations. Engineering requirements with opposed piston motion together with scientific challenges involved in efficiently combusting gasoline fuel in this engine architecture will be tackled using high-fidelity combustion simulations and massive optimization studies. Based on our simulations, the new engine is expected to demonstrate a 30% improvement in brake thermal efficiency (BTE) over conventional light-duty diesel engines. This level of improvement with cost-effectiveness over modern diesel engines will be disruptive to the transportation industry and in-line with ARPA-E goals. > Project description: Computational method: Finite volume > >Programming model: CONVERGE code from Convergent Science Inc. > >Scalability issues, Performance achieved either on LCRC or other systems: All the simulations will involve less than 1 million cells and we expect that they will not be run on more than 32 processors. We do not expect any scalability issues for this problem size > >Experiments planned: Single cylinder opposed piston engine experiments under gasoline compression ignition mode will be performed at Argonne. Multi-cylinder engine experiments will be performed at API and spray experiments will be performed at Delphi for the injection system design. > >Software requirement: Converge software (already installed on the cluster), Matlab and Ensight (Already installed on project members laptops) >Technical details: ANLâ€™s task descriptions and outcomes are provided below. >1) Injection system and spray optimization: Gasoline direct injection will be simulated to obtain boundary conditions for spray simulations. The fuel sprays will first be correlated against experimental data for liquid and vapor penetration, and cone angle. This validated fuel spray set-up will be used further for optimizing the orifice diameter, injection angle, number of injections, injector orientation etc. Since the spray formation governs the ignition and emission characteristics, it will be critical to obtain a robust set-up. >2) Piston bowl optimization: Open cycle simulations will be performed first to understand the gas exchange process through the intake and exhaust ports. Since these ports are rather non-traditional (as opposed to traditional cylinder head), it is expected that a good match with experimental data will be time consuming. Once we develop confidence on these open cycle calculations, the data will be mapped to perform closed cycle simulations for combustion chamber/bowl optimization. The piston bowl plays a critical role in initializing the tumble and swirl for this engine and a good design will enable us to obtain the efficiency improvements mentioned above. Based on CFD, the piston bowl design will be optimized and API will then manufacture the engine. >3) Determination of injection and combustion strategy: The injection and combustion strategy will be co-optimized to obtain the maximum efficiency benefits. This phase will be supported by experimental data from Argonne, API, and Delphi. >It should be noted that all the results of CFD simulations are expected to be published. However, API may decide not to publish the piston bowl designs. > >Size of calculations run on and/or planned for LCRC: Typical job size will be 4-16 processors and higher fidelity jobs will be run on 32 processors. > >Efficiency of the code: we have demonstrated that the code scales well up to 4096 processors, however, this level of scalability is not required on this project > >Expected number of project members: 5-6 > Industry partnership: Achates Power Inc., Delphi > Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html > Requested allocation: 425000 > Q1: 0 > Q2: 100000 > Q3: 200000 > Q4: 125000 > Justification: None > 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 Request: OP_GCIsimulations
by Bair, Raymond A. 29 Jan '16

29 Jan '16

I presume that Sibendu knows that we do not support 4 processor jobs. Besides that, this new project looks OK for 100K approval. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 1/29/16, 12:50 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: Sibendu Som >Applicant's institution: ANL > Applicant's division: Energy Systems > Project Name: OP_GCIsimulations > Project title: Optimizing Gasoline Compression Ignition in Opposed Piston Engine Configuration with CFD > Associated funding: DOE ARPAE-E > Other Systems: Achates Power Inc. (API), Delphi > Science: Under this ARPA-E project we have proposed to develop and demonstrate a multi-cylinder opposed piston (OP) engine operating on gasoline fuel with compression ignition. Combustion development shall be performed on a single cylinder version of Opposed Piston Gasoline Compression Ignition (OPGCI) engine heavily guided by Computational Fluid Dynamics (CFD) simulations. Engineering requirements with opposed piston motion together with scientific challenges involved in efficiently combusting gasoline fuel in this engine architecture will be tackled using high-fidelity combustion simulations and massive optimization studies. Based on our simulations, the new engine is expected to demonstrate a 30% improvement in brake thermal efficiency (BTE) over conventional light-duty diesel engines. This level of improvement with cost-effectiveness over modern diesel engines will be disruptive to the transportation industry and in-line with ARPA-E goals. > Project description: Computational method: Finite volume > >Programming model: CONVERGE code from Convergent Science Inc. > >Scalability issues, Performance achieved either on LCRC or other systems: All the simulations will involve less than 1 million cells and we expect that they will not be run on more than 32 processors. We do not expect any scalability issues for this problem size > >Experiments planned: Single cylinder opposed piston engine experiments under gasoline compression ignition mode will be performed at Argonne. Multi-cylinder engine experiments will be performed at API and spray experiments will be performed at Delphi for the injection system design. > >Software requirement: Converge software (already installed on the cluster), Matlab and Ensight (Already installed on project members laptops) >Technical details: ANLâ€™s task descriptions and outcomes are provided below. >1) Injection system and spray optimization: Gasoline direct injection will be simulated to obtain boundary conditions for spray simulations. The fuel sprays will first be correlated against experimental data for liquid and vapor penetration, and cone angle. This validated fuel spray set-up will be used further for optimizing the orifice diameter, injection angle, number of injections, injector orientation etc. Since the spray formation governs the ignition and emission characteristics, it will be critical to obtain a robust set-up. >2) Piston bowl optimization: Open cycle simulations will be performed first to understand the gas exchange process through the intake and exhaust ports. Since these ports are rather non-traditional (as opposed to traditional cylinder head), it is expected that a good match with experimental data will be time consuming. Once we develop confidence on these open cycle calculations, the data will be mapped to perform closed cycle simulations for combustion chamber/bowl optimization. The piston bowl plays a critical role in initializing the tumble and swirl for this engine and a good design will enable us to obtain the efficiency improvements mentioned above. Based on CFD, the piston bowl design will be optimized and API will then manufacture the engine. >3) Determination of injection and combustion strategy: The injection and combustion strategy will be co-optimized to obtain the maximum efficiency benefits. This phase will be supported by experimental data from Argonne, API, and Delphi. >It should be noted that all the results of CFD simulations are expected to be published. However, API may decide not to publish the piston bowl designs. > >Size of calculations run on and/or planned for LCRC: Typical job size will be 4-16 processors and higher fidelity jobs will be run on 32 processors. > >Efficiency of the code: we have demonstrated that the code scales well up to 4096 processors, however, this level of scalability is not required on this project > >Expected number of project members: 5-6 > Industry partnership: Achates Power Inc., Delphi > Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html > Requested allocation: 425000 > Q1: 0 > Q2: 100000 > Q3: 200000 > Q4: 125000 > Justification: None > 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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[LCRC Accounts] Project Request: OP_GCIsimulations
by accounts＠lcrc.anl.gov 29 Jan '16

29 Jan '16

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: Sibendu Som Applicant's institution: ANL Applicant's division: Energy Systems Project Name: OP_GCIsimulations Project title: Optimizing Gasoline Compression Ignition in Opposed Piston Engine Configuration with CFD Associated funding: DOE ARPAE-E Other Systems: Achates Power Inc. (API), Delphi Science: Under this ARPA-E project we have proposed to develop and demonstrate a multi-cylinder opposed piston (OP) engine operating on gasoline fuel with compression ignition. Combustion development shall be performed on a single cylinder version of Opposed Piston Gasoline Compression Ignition (OPGCI) engine heavily guided by Computational Fluid Dynamics (CFD) simulations. Engineering requirements with opposed piston motion together with scientific challenges involved in efficiently combusting gasoline fuel in this engine architecture will be tackled using high-fidelity combustion simulations and massive optimization studies. Based on our simulations, the new engine is expected to demonstrate a 30% improvement in brake thermal efficiency (BTE) over conventional light-duty diesel engines. This level of improvement with cost-effectiveness over modern diesel engines will be disruptive to the transportation industry and in-line with ARPA-E goals. Project description: Computational method: Finite volume Programming model: CONVERGE code from Convergent Science Inc. Scalability issues, Performance achieved either on LCRC or other systems: All the simulations will involve less than 1 million cells and we expect that they will not be run on more than 32 processors. We do not expect any scalability issues for this problem size Experiments planned: Single cylinder opposed piston engine experiments under gasoline compression ignition mode will be performed at Argonne. Multi-cylinder engine experiments will be performed at API and spray experiments will be performed at Delphi for the injection system design. Software requirement: Converge software (already installed on the cluster), Matlab and Ensight (Already installed on project members laptops) Technical details: ANL’s task descriptions and outcomes are provided below. 1) Injection system and spray optimization: Gasoline direct injection will be simulated to obtain boundary conditions for spray simulations. The fuel sprays will first be correlated against experimental data for liquid and vapor penetration, and cone angle. This validated fuel spray set-up will be used further for optimizing the orifice diameter, injection angle, number of injections, injector orientation etc. Since the spray formation governs the ignition and emission characteristics, it will be critical to obtain a robust set-up. 2) Piston bowl optimization: Open cycle simulations will be performed first to understand the gas exchange process through the intake and exhaust ports. Since these ports are rather non-traditional (as opposed to traditional cylinder head), it is expected that a good match with experimental data will be time consuming. Once we develop confidence on these open cycle calculations, the data will be mapped to perform closed cycle simulations for combustion chamber/bowl optimization. The piston bowl plays a critical role in initializing the tumble and swirl for this engine and a good design will enable us to obtain the efficiency improvements mentioned above. Based on CFD, the piston bowl design will be optimized and API will then manufacture the engine. 3) Determination of injection and combustion strategy: The injection and combustion strategy will be co-optimized to obtain the maximum efficiency benefits. This phase will be supported by experimental data from Argonne, API, and Delphi. It should be noted that all the results of CFD simulations are expected to be published. However, API may decide not to publish the piston bowl designs. Size of calculations run on and/or planned for LCRC: Typical job size will be 4-16 processors and higher fidelity jobs will be run on 32 processors. Efficiency of the code: we have demonstrated that the code scales well up to 4096 processors, however, this level of scalability is not required on this project Expected number of project members: 5-6 Industry partnership: Achates Power Inc., Delphi Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Requested allocation: 425000 Q1: 0 Q2: 100000 Q3: 200000 Q4: 125000 Justification: None 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 Allocation Request
by John Blaas 28 Jan '16

28 Jan '16

Additional allocation of 100k granted - JB On Tue, Jan 26, 2016 at 4:34 PM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A change in allocation has been requested: > > Requester: jlow (John J. Low) > Project: lcrc-app-engr > Title: LCRC Application Engineer support work > Description: This project will be used by the LCRC application engineers to do support work for users of the LCRC cluster. This support might be in the form of installation and debugging of both LCRC core and user applications, benchmarking and performance analysis, user startup help, etc. > > Current: undetermined amount > Justification: > > Requested: 100000 > > A specific reason has been given: > Shashi is running long and large jobs in this project and is using up this allocation! I need some time (~10000 core hours) to test builds of software. > > 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
by John Blaas 28 Jan '16

28 Jan '16

100k granted to CEES-II-Wolverton for Q2 - JB On Thu, Jan 28, 2016 at 9:40 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This seems reasonable. Lets approve 100K for Q2. They plan to use Fusion. > > Ray > > > > > > On 1/27/16, 10:00 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: wolverto (Chris Wolverton) >> Project: CEES-II-Wolverton >> Title: DFT Computation of Hybrid and Li-ion Battery Materials >> Description: 1. Thermodynamics studies including electronic structure >>calculations, phase transformation calculations for new Li-ion and hybrid >>Li-ion/Li-O2 battery chemistries. >>2. Kinetics studies including defect formation energy calculations, >>ab-initio molecular dynamics, nudged elastic band calculations and >>kinetic Monte Carlo simulations for Li/O transport in hybrid materials >>including Li-Fe-O and Li-Mn-O. >>3. New high-throughput DFT discovery of novel hybrid Metal-ion/Metal-O2 >>battery chemistries, novel battery anode/cathode materials. >>4. Structure predictions of new phases observed in the >>charging/discharging of transition metal oxides. >> >>Computational methods employed will largely be DFT-based, multiprocessor >>jobs. >> Current: undetermined amount >>Justification: Our group has considerable experience with high-throughput >>DFT computation, and have demonstrated this in the Open Quantum Materials >>Database (OQMD). OQMD is available online at oqmd.org, and consists of a >>database of >300,000 DFT calculations of known and hypothetical inorganic >>materials. >> >> Requested: 100000 >> >>A specific reason has been given: >>We have run out of all our CPU hours for this quarter on LCRC, but it is >>my understanding that we could ask for 100k extra (or more) on Fusion. We >>currently run jobs on Blues, but I don't mind to switch to another >>server) for the remainder of this quarter. I am requesting 100k, but we >>could certainly use more than this, so if 250k is available, that would >>be most helpful. >> >>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 - glassforms
by John Blaas 28 Jan '16

28 Jan '16

200k granted for the remainder of Q2. - JB On Thu, Jan 28, 2016 at 9:43 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Likewise, lets approve Peter's 200K request for glassforms, expecting that > he will move to the HAswell nodes when they become available. > > Ray > > > > On 1/28/16, 9:39 AM, "Zapol, Peter" <zapol(a)anl.gov> wrote: > >>Ray, >> >>Thank you for the information. Meanwhile, could we get some allocation >>increase for glassforms on blues/fusion since we have to run calculations >>for the project? If 200K is not available, could you allocate some >>smaller amount? >> >>Thanks, >>Peter >> >>-----Original Message----- >>From: Bair, Raymond A. >>Sent: Thursday, January 28, 2016 9:37 AM >>To: Zapol, Peter >>Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation >>Request >> >>Peter, >> >>We hope to release the Haswell nodes to general use soon. We are working >>with Intel to sort out a message latency problem. >> >>Ray >> >> >> >>On 1/27/16, 5:50 PM, "Zapol, Peter" <zapol(a)anl.gov> wrote: >> >>>Ray, >>> >>>Yes, it is mostly 32 core jobs, sometimes 64. >>> >>>Thanks, >>>Peter >>> >>>-----Original Message----- >>>From: Bair, Raymond A. >>>Sent: Wednesday, January 27, 2016 3:14 PM >>>To: Zapol, Peter >>>Cc: LCRC Allocations Admins >>>Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation >>>Request >>> >>>Peter, >>> >>>On second thought, your 32-core jobs you describe in the project >>>request may be ideal for the new 32-core Haswell nodes we have. Will >>>32-core jobs be a major fraction of the time you requested in that mode? >>> >>>Ray >>> >>>----------------------------------------- >>>Ray Bair >>>Argonne National Laboratory >>> and the University of Chicago >>> >>> >>> >>> >>> >>> >>> >>> >>>On 1/27/16, 2:48 PM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: >>> >>>>Peter, >>>> >>>>Blues is very full, especially with all the requests for more time >>>>coming in. Would you be able to run the glassforms computations on >>>>Fusion? >>>> >>>>Ray >>>> >>>> >>>> >>>> >>>>On 1/25/16, 4:47 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: zapol (Peter Zapol) >>>>> Project: glassforms >>>>> Title: First-principles Calculations of Mineral and Glass >>>>>Dissolution >>>>> Description: The first-principles calculations will be carried out >>>>>using the electronic-structure code VASP. NEB calculations will be >>>>>performed to calculate the reaction pathways for a variety of >>>>>composing elements under acidic, neutral and basic conditions. A >>>>>single optimization calculation takes 48 hours on 32 processors. Last >>>>>year, we have performed calculations on glass with B, Si and Na. This >>>>>year, we will add Al and K to these components. We are considering 60 >>>>>supercell samplings of silicate glasses including multiple components >>>>>(Si, Al, B, Na, K). The calculation for possible reactants, >>>>>intermediates, products will take about 200,000 core hours. It takes >>>>>about 50 hours on 160 processors (5 images) to calculate a reaction >>>>>barrier along the reaction pathway. The total estimated computer time >>>>>for barrier calculation is >>>>>640,000 core hours. kMC simulation will be performed to simulate the >>>>>dissolution process of glass for 5 different temperatures and 4 >>>>>different pH valu es for 72 hours (each simulation should run 50 >>>>>times in order to get the statistical results). That requires 90,000 >>>>>core hours. In sum, the total requested allocation for this project >>>>>is >>>>>930,000 core hours. >>>>> Current: undetermined amount >>>>>Justification: This project will primarily use the density functional >>>>>theory (DFT) implemented in electronic structure code VASP. The >>>>>system sizes of our calculations ranges from 100 to 300 atoms. VASP >>>>>has been tested to scale very well in parallel processing on Blues. >>>>>The optimum number of processors used for these systems is 16-64 >>>>>processors per calculation. The kMC simulation code is written in >>>>>Fortran. >>>>> >>>>> >>>>> Requested: 250000 >>>>> >>>>>A specific reason has been given: >>>>>We have received considerably smaller allocation than our request and >>>>>as a result run out of resources. If possible, please consider >>>>>granting us additional 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] Project Request: MCLHC
by John Blaas 28 Jan '16

28 Jan '16

MCLHC has been created and 200k granted for the remainder of Q2 - JB On Thu, Jan 28, 2016 at 9:42 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > The 30 new Haswell nodes will add ~5M core hours for the last 7.5 months, > so we have the time to allocate. > > Lets approve the 200K for MCLHC, which will run on Blues Sandy Bridge. > > Ray > > > > On 1/27/16, 3:17 PM, "Gao, Jun" <jgao(a)anl.gov> wrote: > >>Dear Ray, >> >>Every job is suppose to run on one node with all 16 cores. The wall time >>for >>each job could range between a few to ~50 hours. >> >> Best, >> >> Jun >>________________________________________ >>From: Bair, Raymond A. >>Sent: Wednesday, January 27, 2016 15:10 >>To: Gao, Jun >>Subject: Re: Project Request: MCLHC >> >>Also, can you tell us the typical size of a job: number of cores and >>number of hours per job? >> >>Ray >> >>----------------------------------------- >>Ray Bair >>Argonne National Laboratory >> and the University of Chicago >> >> >> >> >> >> >> >> >>On 1/27/16, 2:53 PM, "Gao, Jun" <jgao(a)anl.gov> wrote: >> >>>Dear Ray, >>> >>>I think so. I have only tested it on Blues. What are the major >>>differences? I though we are told to only use Blues. Thanks! >>> >>> Best, >>> >>> Jun >>>________________________________________ >>>From: Bair, Raymond A. >>>Sent: Wednesday, January 27, 2016 14:45 >>>To: Gao, Jun >>>Cc: LCRC Allocations Admins >>>Subject: Re: Project Request: MCLHC >>> >>>Dear Jun Gao, >>> >>>Is this a project that could be run on either Fusion or Blues? >>> >>>Regards, >>> >>>Ray >>> >>>----------------------------------------- >>>Ray Bair >>>Computing, Environment, and Life Sciences >>>Argonne National Laboratory >>> and the University of Chicago >>>TCS Building 240, Room 4122 >>>9700 South Cass Avenue >>>Argonne, IL 60439 >>>email: rbair(at)anl.gov >>>Phone: (630)252-5751 >>> >>> >>> >>> >>> >>>On 1/27/16, 1:20 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: Jun Gao >>>>Applicant's institution: ANL >>>> Applicant's division: HEP >>>> Project Name: MCLHC >>>> Project title: Monte Carlo simulation with high-order QCD >>>>effects for LHC application >>>> Associated funding: DOE, DE-AC02-06CH11357 >>>> Other Systems: None >>>> Science: The project is aiming at providing precision >>>>theoretical predictions for standard candle processes at the CERN Large >>>>Hadron Collider. The core part of the project is to calculate high-order >>>>QCD (NNLO and beyond) corrections for processes involving top quark or >>>>jets utilizing large scale Monte Carlo simulation. >>>> Project description: computational methods: MC simulation >>>>programming model: SM of particle physics, pQCD >>>>experiments planned: CMS and ATLAS >>>>software requirements: GNU Fortran >>>>sizes of calculations: parallel job on 16 cores >>>>expected number of project members: 1 >>>> >>>> Industry partnership: >>>> Project URL: >>>> Requested allocation: 480000 >>>> Q1: 0 >>>> Q2: 300000 >>>> Q3: 100000 >>>> Q4: 80000 >>>> 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-admin

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request - glassforms
by Bair, Raymond A. 28 Jan '16

28 Jan '16

Likewise, lets approve Peter's 200K request for glassforms, expecting that he will move to the HAswell nodes when they become available. Ray On 1/28/16, 9:39 AM, "Zapol, Peter" <zapol(a)anl.gov> wrote: >Ray, > >Thank you for the information. Meanwhile, could we get some allocation >increase for glassforms on blues/fusion since we have to run calculations >for the project? If 200K is not available, could you allocate some >smaller amount? > >Thanks, >Peter > >-----Original Message----- >From: Bair, Raymond A. >Sent: Thursday, January 28, 2016 9:37 AM >To: Zapol, Peter >Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation >Request > >Peter, > >We hope to release the Haswell nodes to general use soon. We are working >with Intel to sort out a message latency problem. > >Ray > > > >On 1/27/16, 5:50 PM, "Zapol, Peter" <zapol(a)anl.gov> wrote: > >>Ray, >> >>Yes, it is mostly 32 core jobs, sometimes 64. >> >>Thanks, >>Peter >> >>-----Original Message----- >>From: Bair, Raymond A. >>Sent: Wednesday, January 27, 2016 3:14 PM >>To: Zapol, Peter >>Cc: LCRC Allocations Admins >>Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation >>Request >> >>Peter, >> >>On second thought, your 32-core jobs you describe in the project >>request may be ideal for the new 32-core Haswell nodes we have. Will >>32-core jobs be a major fraction of the time you requested in that mode? >> >>Ray >> >>----------------------------------------- >>Ray Bair >>Argonne National Laboratory >> and the University of Chicago >> >> >> >> >> >> >> >> >>On 1/27/16, 2:48 PM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: >> >>>Peter, >>> >>>Blues is very full, especially with all the requests for more time >>>coming in. Would you be able to run the glassforms computations on >>>Fusion? >>> >>>Ray >>> >>> >>> >>> >>>On 1/25/16, 4:47 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: zapol (Peter Zapol) >>>> Project: glassforms >>>> Title: First-principles Calculations of Mineral and Glass >>>>Dissolution >>>> Description: The first-principles calculations will be carried out >>>>using the electronic-structure code VASP. NEB calculations will be >>>>performed to calculate the reaction pathways for a variety of >>>>composing elements under acidic, neutral and basic conditions. A >>>>single optimization calculation takes 48 hours on 32 processors. Last >>>>year, we have performed calculations on glass with B, Si and Na. This >>>>year, we will add Al and K to these components. We are considering 60 >>>>supercell samplings of silicate glasses including multiple components >>>>(Si, Al, B, Na, K). The calculation for possible reactants, >>>>intermediates, products will take about 200,000 core hours. It takes >>>>about 50 hours on 160 processors (5 images) to calculate a reaction >>>>barrier along the reaction pathway. The total estimated computer time >>>>for barrier calculation is >>>>640,000 core hours. kMC simulation will be performed to simulate the >>>>dissolution process of glass for 5 different temperatures and 4 >>>>different pH valu es for 72 hours (each simulation should run 50 >>>>times in order to get the statistical results). That requires 90,000 >>>>core hours. In sum, the total requested allocation for this project >>>>is >>>>930,000 core hours. >>>> Current: undetermined amount >>>>Justification: This project will primarily use the density functional >>>>theory (DFT) implemented in electronic structure code VASP. The >>>>system sizes of our calculations ranges from 100 to 300 atoms. VASP >>>>has been tested to scale very well in parallel processing on Blues. >>>>The optimum number of processors used for these systems is 16-64 >>>>processors per calculation. The kMC simulation code is written in >>>>Fortran. >>>> >>>> >>>> Requested: 250000 >>>> >>>>A specific reason has been given: >>>>We have received considerably smaller allocation than our request and >>>>as a result run out of resources. If possible, please consider >>>>granting us additional 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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Re: [allocations-admins] Project Request: MCLHC
by Bair, Raymond A. 28 Jan '16

28 Jan '16

The 30 new Haswell nodes will add ~5M core hours for the last 7.5 months, so we have the time to allocate. Lets approve the 200K for MCLHC, which will run on Blues Sandy Bridge. Ray On 1/27/16, 3:17 PM, "Gao, Jun" <jgao(a)anl.gov> wrote: >Dear Ray, > >Every job is suppose to run on one node with all 16 cores. The wall time >for >each job could range between a few to ~50 hours. > > Best, > > Jun >________________________________________ >From: Bair, Raymond A. >Sent: Wednesday, January 27, 2016 15:10 >To: Gao, Jun >Subject: Re: Project Request: MCLHC > >Also, can you tell us the typical size of a job: number of cores and >number of hours per job? > >Ray > >----------------------------------------- >Ray Bair >Argonne National Laboratory > and the University of Chicago > > > > > > > > >On 1/27/16, 2:53 PM, "Gao, Jun" <jgao(a)anl.gov> wrote: > >>Dear Ray, >> >>I think so. I have only tested it on Blues. What are the major >>differences? I though we are told to only use Blues. Thanks! >> >> Best, >> >> Jun >>________________________________________ >>From: Bair, Raymond A. >>Sent: Wednesday, January 27, 2016 14:45 >>To: Gao, Jun >>Cc: LCRC Allocations Admins >>Subject: Re: Project Request: MCLHC >> >>Dear Jun Gao, >> >>Is this a project that could be run on either Fusion or Blues? >> >>Regards, >> >>Ray >> >>----------------------------------------- >>Ray Bair >>Computing, Environment, and Life Sciences >>Argonne National Laboratory >> and the University of Chicago >>TCS Building 240, Room 4122 >>9700 South Cass Avenue >>Argonne, IL 60439 >>email: rbair(at)anl.gov >>Phone: (630)252-5751 >> >> >> >> >> >>On 1/27/16, 1:20 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: Jun Gao >>>Applicant's institution: ANL >>> Applicant's division: HEP >>> Project Name: MCLHC >>> Project title: Monte Carlo simulation with high-order QCD >>>effects for LHC application >>> Associated funding: DOE, DE-AC02-06CH11357 >>> Other Systems: None >>> Science: The project is aiming at providing precision >>>theoretical predictions for standard candle processes at the CERN Large >>>Hadron Collider. The core part of the project is to calculate high-order >>>QCD (NNLO and beyond) corrections for processes involving top quark or >>>jets utilizing large scale Monte Carlo simulation. >>> Project description: computational methods: MC simulation >>>programming model: SM of particle physics, pQCD >>>experiments planned: CMS and ATLAS >>>software requirements: GNU Fortran >>>sizes of calculations: parallel job on 16 cores >>>expected number of project members: 1 >>> >>> Industry partnership: >>> Project URL: >>> Requested allocation: 480000 >>> Q1: 0 >>> Q2: 300000 >>> Q3: 100000 >>> Q4: 80000 >>> 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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