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

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Roberts, John E. 10 Jul '17

10 Jul '17

This time has been granted. Thanks. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 7/10/17, 11:05 AM, "allocations-admins on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: I propose that we add 200K to project Materials_Genome_SCs Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 7/10/17, 10:42 AM, "Sanchez Botana, Antia" <abotana(a)anl.gov> wrote: Ray, Thanks a lot for your response. I just did the calculation and 200k hours would be safe for me, I just was not sure how easy it was to get the additional allocation. The last runs I mentioned in the request (that I need to run on biggpu) are the ones that consume by far the most. Thanks again Antia ________________________________________ From: Bair, Raymond A. Sent: Monday, July 10, 2017 9:36 AM To: Sanchez Botana, Antia Cc: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request Dear Anita Sanchez Botana, We can add the requested 100K core-hours to your project, but will that be enough to finish your project (at least the FY2017 part, i.e., through Sept. 30)? If not, can you estimate the number of runs needed in FY2017 and the core-hours per run, to get a total? Regards, Ray ----------------------------------------- Ray Bair Chief Computational Scientist for Applications 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 7/7/17, 11:18 AM, "allocations-admins 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: botana (Antia Sanchez Botana) Project: Materials_Genome_SCs Title: Materials Genome Approach for Discovery of HTS Description: We intend to create a framework for designing novel superconductors combining first principles electronic-structure tools, materials databases, and evolutionary algorithms, capable of exploring large configurational spaces. We will continue applying this framework to transition metal nitrochlorides (TNCl (T= Ti, Zr, Hf)) and layered nickelates. We will use different doping mechanisms and atomic substitutions to design novel compositions. We will intensively use DFT codes such as VASP, WIEN2k and Quantum Espresso as well as crystal structure prediction methods that merge ab initio total energy calculations and a specific evolutionary algorithm like USPEX. Jobs requesting up to 10 nodes will be launched for a typical DFT-based calculation. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: I am currently running high priority calculations that need to be performed in the biggpu nodes given the scratch storage on the rest of the nodes of 15gb that is not enough for these (large files output of 50gb are produced). As a consequence, I am being charged twice and hence already consumed half of my allocation for the current quarter in only one week. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 10 Jul '17

10 Jul '17

I propose that we add 200K to project Materials_Genome_SCs Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 7/10/17, 10:42 AM, "Sanchez Botana, Antia" <abotana(a)anl.gov> wrote: Ray, Thanks a lot for your response. I just did the calculation and 200k hours would be safe for me, I just was not sure how easy it was to get the additional allocation. The last runs I mentioned in the request (that I need to run on biggpu) are the ones that consume by far the most. Thanks again Antia ________________________________________ From: Bair, Raymond A. Sent: Monday, July 10, 2017 9:36 AM To: Sanchez Botana, Antia Cc: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request Dear Anita Sanchez Botana, We can add the requested 100K core-hours to your project, but will that be enough to finish your project (at least the FY2017 part, i.e., through Sept. 30)? If not, can you estimate the number of runs needed in FY2017 and the core-hours per run, to get a total? Regards, Ray ----------------------------------------- Ray Bair Chief Computational Scientist for Applications 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 7/7/17, 11:18 AM, "allocations-admins 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: botana (Antia Sanchez Botana) Project: Materials_Genome_SCs Title: Materials Genome Approach for Discovery of HTS Description: We intend to create a framework for designing novel superconductors combining first principles electronic-structure tools, materials databases, and evolutionary algorithms, capable of exploring large configurational spaces. We will continue applying this framework to transition metal nitrochlorides (TNCl (T= Ti, Zr, Hf)) and layered nickelates. We will use different doping mechanisms and atomic substitutions to design novel compositions. We will intensively use DFT codes such as VASP, WIEN2k and Quantum Espresso as well as crystal structure prediction methods that merge ab initio total energy calculations and a specific evolutionary algorithm like USPEX. Jobs requesting up to 10 nodes will be launched for a typical DFT-based calculation. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: I am currently running high priority calculations that need to be performed in the biggpu nodes given the scratch storage on the rest of the nodes of 15gb that is not enough for these (large files output of 50gb are produced). As a consequence, I am being charged twice and hence already consumed half of my allocation for the current quarter in only one week. 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 Sanchez Botana, Antia 10 Jul '17

10 Jul '17

Ray, Thanks a lot for your response. I just did the calculation and 200k hours would be safe for me, I just was not sure how easy it was to get the additional allocation. The last runs I mentioned in the request (that I need to run on biggpu) are the ones that consume by far the most. Thanks again Antia ________________________________ From: Bair, Raymond A. Sent: Monday, July 10, 2017 9:36 AM To: Sanchez Botana, Antia Cc: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request Dear Anita Sanchez Botana, We can add the requested 100K core-hours to your project, but will that be enough to finish your project (at least the FY2017 part, i.e., through Sept. 30)? If not, can you estimate the number of runs needed in FY2017 and the core-hours per run, to get a total? Regards, Ray ----------------------------------------- Ray Bair Chief Computational Scientist for Applications 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 7/7/17, 11:18 AM, "allocations-admins 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: botana (Antia Sanchez Botana) Project: Materials_Genome_SCs Title: Materials Genome Approach for Discovery of HTS Description: We intend to create a framework for designing novel superconductors combining first principles electronic-structure tools, materials databases, and evolutionary algorithms, capable of exploring large configurational spaces. We will continue applying this framework to transition metal nitrochlorides (TNCl (T= Ti, Zr, Hf)) and layered nickelates. We will use different doping mechanisms and atomic substitutions to design novel compositions. We will intensively use DFT codes such as VASP, WIEN2k and Quantum Espresso as well as crystal structure prediction methods that merge ab initio total energy calculations and a specific evolutionary algorithm like USPEX. Jobs requesting up to 10 nodes will be launched for a typical DFT-based calculation. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: I am currently running high priority calculations that need to be performed in the biggpu nodes given the scratch storage on the rest of the nodes of 15gb that is not enough for these (large files output of 50gb are produced). As a consequence, I am being charged twice and hence already consumed half of my allocation for the current quarter in only one week. 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 Bair, Raymond A. 10 Jul '17

10 Jul '17

Dear Anita Sanchez Botana, We can add the requested 100K core-hours to your project, but will that be enough to finish your project (at least the FY2017 part, i.e., through Sept. 30)? If not, can you estimate the number of runs needed in FY2017 and the core-hours per run, to get a total? Regards, Ray ----------------------------------------- Ray Bair Chief Computational Scientist for Applications 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 7/7/17, 11:18 AM, "allocations-admins 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: botana (Antia Sanchez Botana) Project: Materials_Genome_SCs Title: Materials Genome Approach for Discovery of HTS Description: We intend to create a framework for designing novel superconductors combining first principles electronic-structure tools, materials databases, and evolutionary algorithms, capable of exploring large configurational spaces. We will continue applying this framework to transition metal nitrochlorides (TNCl (T= Ti, Zr, Hf)) and layered nickelates. We will use different doping mechanisms and atomic substitutions to design novel compositions. We will intensively use DFT codes such as VASP, WIEN2k and Quantum Espresso as well as crystal structure prediction methods that merge ab initio total energy calculations and a specific evolutionary algorithm like USPEX. Jobs requesting up to 10 nodes will be launched for a typical DFT-based calculation. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: I am currently running high priority calculations that need to be performed in the biggpu nodes given the scratch storage on the rest of the nodes of 15gb that is not enough for these (large files output of 50gb are produced). As a consequence, I am being charged twice and hence already consumed half of my allocation for the current quarter in only one week. 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 07 Jul '17

07 Jul '17

Hello, A change in allocation has been requested: Requester: botana (Antia Sanchez Botana) Project: Materials_Genome_SCs Title: Materials Genome Approach for Discovery of HTS Description: We intend to create a framework for designing novel superconductors combining first principles electronic-structure tools, materials databases, and evolutionary algorithms, capable of exploring large configurational spaces. We will continue applying this framework to transition metal nitrochlorides (TNCl (T= Ti, Zr, Hf)) and layered nickelates. We will use different doping mechanisms and atomic substitutions to design novel compositions. We will intensively use DFT codes such as VASP, WIEN2k and Quantum Espresso as well as crystal structure prediction methods that merge ab initio total energy calculations and a specific evolutionary algorithm like USPEX. Jobs requesting up to 10 nodes will be launched for a typical DFT-based calculation. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: I am currently running high priority calculations that need to be performed in the biggpu nodes given the scratch storage on the rest of the nodes of 15gb that is not enough for these (large files output of 50gb are produced). As a consequence, I am being charged twice and hence already consumed half of my allocation for the current quarter in only one week. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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