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

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Roberts, John E. 30 May '17

30 May '17

This time has been granted. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 5/30/17, 11:46 AM, "allocations-admins on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Lets stick with the 200k ----------------------------------------- Ray Bair Argonne National Laboratory On 5/30/17, 11:16 AM, "allocations-admins on behalf of Roberts, John E." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jeroberts(a)anl.gov> wrote: Ray, Looks like this person sent in another request today asking for 300K instead of the initial 200K from the 25th. Thanks. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 5/30/17, 10:42 AM, "allocations-admins on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Let’s grant the 200K hours for Q3, so he can finish the computations for the July meeting. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/25/17, 8:18 PM, "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: tslee (Tsung-Shung Lee) Project: anl-dcc Title: Dynamical coupled-channel analysis of hadrons at Argonne Description: In 2015-2016, we have improved our 8-channel analysis which is needed to extract nucleon resonances from data of pi-N and gamma-N reactions. In 2017, we need to continue this effort to extract N-N*form factors for testing the models of hadron structure. In addition, we will apply the finite-volume Hamiltonian method to develop the procedures for relating the nucleon resonances extracted from our dynamical model to the Lattice QCD calculations. In 2016, we have constructed a coupled-channel model including the strangeness S=-1 channels for extracting the hyperon resonances from data of Kaon-nucleon reactions. In 2017, we will continue to apply this model to make predictions for new experiments on kaon-nucleon and kaon-deuteron reactions at the new hadron facility J-PARC in Japan. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: The calculation of nucleon resonances in neutrino-deuteron reactions requires a lot of cpu to integrate over the final 4-body phase space, as required by the current experiments on neutrino oscillations at Fermi Lab and KEK. The time allocated will not be sufficient to complete the calculations. These results are needed for discussions in a collaboration meeting in July, 2017 for analyzing the forthcoming data from Fermi Lab and KEK. 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 _______________________________________________ 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 Roberts, John E. 30 May '17

30 May '17

This time has been granted. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 5/30/17, 10:49 AM, "allocations-admins on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Project SNI4 has now submitted its FY2016 project report, and it looks OK. They are requesting 200K, which I interpret as 100K for Q3 and 100K for Q4. So please enter that request and grant the 100K for Q3. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/25/17, 6:42 PM, "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: myhu (Michael Hu) Project: SnI4 Title: Modeling of the structure and vibrational dynamics of materials at High Pressure Description: Static and dynamic First-principles electronic structure calculations will be performed to characterize the structure and vibrations of both the SnI4 and EuFe2As2 systems. The VASP code will be used primarily for geometry optimization. In previous work molecular dynamics were also performed with the VASP code. From our experience, on a small system consisted of 32SnI4 molecules in a cubic box(160 atoms) using only one k-point in the simulation, the scaling of VASP was quite reasonable up to 64 CPUS. In the new study, we wish to study to investigate system size effect to the vibrational frequencies. For this purpose, we wish to use the update Qbox code implemented with the ultrasoft pseduopotential (QBall). QBall/Qbox have been demonstrated to scale well on large computer cluster,s particularly on the IBM Blue/gene. Our first goal is to swtup QBall on the cluster and test the scalabiity on increasing the system size incrementally. In the primitive cell o f SnI4 there are 4 molecules (20 atoms), we believe a model consisted of 3x3x4 or 4x4x4 replicate of the unit cell should be feasible. Since the Sn and I atoms in the high pressure FCC phase is positionally disordered, we shall employed the special quasi-random structure method (SQS) to generate the model. This is different from our previous study in which the structure obtained from the compression of the low pressure structure with molecular dynamics calculations was used. We expect the SQS will give a better representation of the disorder solid. For the EuFe2As2 calculations, a proper account of the van der Waals interaction between the u-Fe-As layers is essential. We will use a non-published version of Qbox from the author F. Gygi that included the non-local van der Waals functional. First-principles molecular dynamics calculations will be performed in the pressure range from 0 - 15 GPa. Will investigate the change of chemical bonding using Bader's quantum theory of atoms-in-molecule e analysis of the charge density. The Fe and Eu VDOS as a function of pressure will be computed and compare with experiments. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: For the remaining two quarters of FY2017. We will try to get qBox working on blues and continue the work on SnI4, SnSe, and other projects. 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. 30 May '17

30 May '17

Lets stick with the 200k ----------------------------------------- Ray Bair Argonne National Laboratory On 5/30/17, 11:16 AM, "allocations-admins on behalf of Roberts, John E." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jeroberts(a)anl.gov> wrote: Ray, Looks like this person sent in another request today asking for 300K instead of the initial 200K from the 25th. Thanks. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 5/30/17, 10:42 AM, "allocations-admins on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Let’s grant the 200K hours for Q3, so he can finish the computations for the July meeting. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/25/17, 8:18 PM, "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: tslee (Tsung-Shung Lee) Project: anl-dcc Title: Dynamical coupled-channel analysis of hadrons at Argonne Description: In 2015-2016, we have improved our 8-channel analysis which is needed to extract nucleon resonances from data of pi-N and gamma-N reactions. In 2017, we need to continue this effort to extract N-N*form factors for testing the models of hadron structure. In addition, we will apply the finite-volume Hamiltonian method to develop the procedures for relating the nucleon resonances extracted from our dynamical model to the Lattice QCD calculations. In 2016, we have constructed a coupled-channel model including the strangeness S=-1 channels for extracting the hyperon resonances from data of Kaon-nucleon reactions. In 2017, we will continue to apply this model to make predictions for new experiments on kaon-nucleon and kaon-deuteron reactions at the new hadron facility J-PARC in Japan. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: The calculation of nucleon resonances in neutrino-deuteron reactions requires a lot of cpu to integrate over the final 4-body phase space, as required by the current experiments on neutrino oscillations at Fermi Lab and KEK. The time allocated will not be sufficient to complete the calculations. These results are needed for discussions in a collaboration meeting in July, 2017 for analyzing the forthcoming data from Fermi Lab and KEK. 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 _______________________________________________ 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 Roberts, John E. 30 May '17

30 May '17

Ray, Looks like this person sent in another request today asking for 300K instead of the initial 200K from the 25th. Thanks. -- John Roberts Argonne National Laboratory CELS Systems jeroberts(a)anl.gov On 5/30/17, 10:42 AM, "allocations-admins on behalf of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of rbair(a)anl.gov> wrote: Let’s grant the 200K hours for Q3, so he can finish the computations for the July meeting. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/25/17, 8:18 PM, "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: tslee (Tsung-Shung Lee) Project: anl-dcc Title: Dynamical coupled-channel analysis of hadrons at Argonne Description: In 2015-2016, we have improved our 8-channel analysis which is needed to extract nucleon resonances from data of pi-N and gamma-N reactions. In 2017, we need to continue this effort to extract N-N*form factors for testing the models of hadron structure. In addition, we will apply the finite-volume Hamiltonian method to develop the procedures for relating the nucleon resonances extracted from our dynamical model to the Lattice QCD calculations. In 2016, we have constructed a coupled-channel model including the strangeness S=-1 channels for extracting the hyperon resonances from data of Kaon-nucleon reactions. In 2017, we will continue to apply this model to make predictions for new experiments on kaon-nucleon and kaon-deuteron reactions at the new hadron facility J-PARC in Japan. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: The calculation of nucleon resonances in neutrino-deuteron reactions requires a lot of cpu to integrate over the final 4-body phase space, as required by the current experiments on neutrino oscillations at Fermi Lab and KEK. The time allocated will not be sufficient to complete the calculations. These results are needed for discussions in a collaboration meeting in July, 2017 for analyzing the forthcoming data from Fermi Lab and KEK. 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. 30 May '17

30 May '17

Project SNI4 has now submitted its FY2016 project report, and it looks OK. They are requesting 200K, which I interpret as 100K for Q3 and 100K for Q4. So please enter that request and grant the 100K for Q3. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/25/17, 6:42 PM, "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: myhu (Michael Hu) Project: SnI4 Title: Modeling of the structure and vibrational dynamics of materials at High Pressure Description: Static and dynamic First-principles electronic structure calculations will be performed to characterize the structure and vibrations of both the SnI4 and EuFe2As2 systems. The VASP code will be used primarily for geometry optimization. In previous work molecular dynamics were also performed with the VASP code. From our experience, on a small system consisted of 32SnI4 molecules in a cubic box(160 atoms) using only one k-point in the simulation, the scaling of VASP was quite reasonable up to 64 CPUS. In the new study, we wish to study to investigate system size effect to the vibrational frequencies. For this purpose, we wish to use the update Qbox code implemented with the ultrasoft pseduopotential (QBall). QBall/Qbox have been demonstrated to scale well on large computer cluster,s particularly on the IBM Blue/gene. Our first goal is to swtup QBall on the cluster and test the scalabiity on increasing the system size incrementally. In the primitive cell o f SnI4 there are 4 molecules (20 atoms), we believe a model consisted of 3x3x4 or 4x4x4 replicate of the unit cell should be feasible. Since the Sn and I atoms in the high pressure FCC phase is positionally disordered, we shall employed the special quasi-random structure method (SQS) to generate the model. This is different from our previous study in which the structure obtained from the compression of the low pressure structure with molecular dynamics calculations was used. We expect the SQS will give a better representation of the disorder solid. For the EuFe2As2 calculations, a proper account of the van der Waals interaction between the u-Fe-As layers is essential. We will use a non-published version of Qbox from the author F. Gygi that included the non-local van der Waals functional. First-principles molecular dynamics calculations will be performed in the pressure range from 0 - 15 GPa. Will investigate the change of chemical bonding using Bader's quantum theory of atoms-in-molecule e analysis of the charge density. The Fe and Eu VDOS as a function of pressure will be computed and compare with experiments. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: For the remaining two quarters of FY2017. We will try to get qBox working on blues and continue the work on SnI4, SnSe, and other projects. 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. 30 May '17

30 May '17

Dear Michael Hu, We are interpreting this request as 200K hours divided as 100K for Q3 (April-June) an 100K for Q4 (July-Sep.). Let us know if that is not correct. You would see 2 separate grants of time, one soon, and one in about a month. Also, thank you for the FY2016 project report. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/25/17, 6:42 PM, "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: myhu (Michael Hu) Project: SnI4 Title: Modeling of the structure and vibrational dynamics of materials at High Pressure Description: Static and dynamic First-principles electronic structure calculations will be performed to characterize the structure and vibrations of both the SnI4 and EuFe2As2 systems. The VASP code will be used primarily for geometry optimization. In previous work molecular dynamics were also performed with the VASP code. From our experience, on a small system consisted of 32SnI4 molecules in a cubic box(160 atoms) using only one k-point in the simulation, the scaling of VASP was quite reasonable up to 64 CPUS. In the new study, we wish to study to investigate system size effect to the vibrational frequencies. For this purpose, we wish to use the update Qbox code implemented with the ultrasoft pseduopotential (QBall). QBall/Qbox have been demonstrated to scale well on large computer cluster,s particularly on the IBM Blue/gene. Our first goal is to swtup QBall on the cluster and test the scalabiity on increasing the system size incrementally. In the primitive cell o f SnI4 there are 4 molecules (20 atoms), we believe a model consisted of 3x3x4 or 4x4x4 replicate of the unit cell should be feasible. Since the Sn and I atoms in the high pressure FCC phase is positionally disordered, we shall employed the special quasi-random structure method (SQS) to generate the model. This is different from our previous study in which the structure obtained from the compression of the low pressure structure with molecular dynamics calculations was used. We expect the SQS will give a better representation of the disorder solid. For the EuFe2As2 calculations, a proper account of the van der Waals interaction between the u-Fe-As layers is essential. We will use a non-published version of Qbox from the author F. Gygi that included the non-local van der Waals functional. First-principles molecular dynamics calculations will be performed in the pressure range from 0 - 15 GPa. Will investigate the change of chemical bonding using Bader's quantum theory of atoms-in-molecule e analysis of the charge density. The Fe and Eu VDOS as a function of pressure will be computed and compare with experiments. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: For the remaining two quarters of FY2017. We will try to get qBox working on blues and continue the work on SnI4, SnSe, and other projects. 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. 30 May '17

30 May '17

Let’s grant the 200K hours for Q3, so he can finish the computations for the July meeting. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 5/25/17, 8:18 PM, "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: tslee (Tsung-Shung Lee) Project: anl-dcc Title: Dynamical coupled-channel analysis of hadrons at Argonne Description: In 2015-2016, we have improved our 8-channel analysis which is needed to extract nucleon resonances from data of pi-N and gamma-N reactions. In 2017, we need to continue this effort to extract N-N*form factors for testing the models of hadron structure. In addition, we will apply the finite-volume Hamiltonian method to develop the procedures for relating the nucleon resonances extracted from our dynamical model to the Lattice QCD calculations. In 2016, we have constructed a coupled-channel model including the strangeness S=-1 channels for extracting the hyperon resonances from data of Kaon-nucleon reactions. In 2017, we will continue to apply this model to make predictions for new experiments on kaon-nucleon and kaon-deuteron reactions at the new hadron facility J-PARC in Japan. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: The calculation of nucleon resonances in neutrino-deuteron reactions requires a lot of cpu to integrate over the final 4-body phase space, as required by the current experiments on neutrino oscillations at Fermi Lab and KEK. The time allocated will not be sufficient to complete the calculations. These results are needed for discussions in a collaboration meeting in July, 2017 for analyzing the forthcoming data from Fermi Lab and KEK. 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 30 May '17

30 May '17

Hello, A change in allocation has been requested: Requester: tslee (Tsung-Shung Lee) Project: anl-dcc Title: Dynamical coupled-channel analysis of hadrons at Argonne Description: In 2015-2016, we have improved our 8-channel analysis which is needed to extract nucleon resonances from data of pi-N and gamma-N reactions. In 2017, we need to continue this effort to extract N-N*form factors for testing the models of hadron structure. In addition, we will apply the finite-volume Hamiltonian method to develop the procedures for relating the nucleon resonances extracted from our dynamical model to the Lattice QCD calculations. In 2016, we have constructed a coupled-channel model including the strangeness S=-1 channels for extracting the hyperon resonances from data of Kaon-nucleon reactions. In 2017, we will continue to apply this model to make predictions for new experiments on kaon-nucleon and kaon-deuteron reactions at the new hadron facility J-PARC in Japan. Current: undetermined amount Justification: Requested: 300000 A specific reason has been given: The reasons of our request are given bellow: For this FY, as of May 24, our project (anl-dcc) has used 68,919.94 hours. We did not use most of the allocations for the first half of this FY, most of the 68,919.94 hours are used recently in production runs. The initial allocation time for Mar-Sept, 2017 is 106,500 hours, and only 3,770.67 hours have left. We request additional 300,000 hours to complete the following two calculations: 1. ANL-Osaka coupled-channel analysis: For one submitted computation job, we use 11 node [x 16 cores/node for Blues] x 12 hours ~ 2112 hours. To perform chi**2-fits to new data, we need to run this job about 80 times for this FY (about 30 times by July 1). So we need additional about 150,000 hours for this FY (65,000 hours by July 1). 2. Neutrino-deuteron reactions with nucleon resonances: We deal with 7-dimensional phase-space integral with a standard Monte-Carlo integration. For each submitted computation job, we use 10 nodes, each of which has 16 cores, and run 12 hours. To get acceptable statistics, we need to run this job 5 times and hence about 10^4 hours are needed to get results for a single neutrino energy. We need to calculate at 8 different neutrino energies, and 2 different channels (pi^+, pi^0 productions). This amounts to about 150,000 hours (75,000 hours before July 1). This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 25 May '17

25 May '17

Hello, A change in allocation has been requested: Requester: tslee (Tsung-Shung Lee) Project: anl-dcc Title: Dynamical coupled-channel analysis of hadrons at Argonne Description: In 2015-2016, we have improved our 8-channel analysis which is needed to extract nucleon resonances from data of pi-N and gamma-N reactions. In 2017, we need to continue this effort to extract N-N*form factors for testing the models of hadron structure. In addition, we will apply the finite-volume Hamiltonian method to develop the procedures for relating the nucleon resonances extracted from our dynamical model to the Lattice QCD calculations. In 2016, we have constructed a coupled-channel model including the strangeness S=-1 channels for extracting the hyperon resonances from data of Kaon-nucleon reactions. In 2017, we will continue to apply this model to make predictions for new experiments on kaon-nucleon and kaon-deuteron reactions at the new hadron facility J-PARC in Japan. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: The calculation of nucleon resonances in neutrino-deuteron reactions requires a lot of cpu to integrate over the final 4-body phase space, as required by the current experiments on neutrino oscillations at Fermi Lab and KEK. The time allocated will not be sufficient to complete the calculations. These results are needed for discussions in a collaboration meeting in July, 2017 for analyzing the forthcoming data from Fermi Lab and KEK. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 25 May '17

25 May '17

Hello, A change in allocation has been requested: Requester: myhu (Michael Hu) Project: SnI4 Title: Modeling of the structure and vibrational dynamics of materials at High Pressure Description: Static and dynamic First-principles electronic structure calculations will be performed to characterize the structure and vibrations of both the SnI4 and EuFe2As2 systems. The VASP code will be used primarily for geometry optimization. In previous work molecular dynamics were also performed with the VASP code. From our experience, on a small system consisted of 32SnI4 molecules in a cubic box(160 atoms) using only one k-point in the simulation, the scaling of VASP was quite reasonable up to 64 CPUS. In the new study, we wish to study to investigate system size effect to the vibrational frequencies. For this purpose, we wish to use the update Qbox code implemented with the ultrasoft pseduopotential (QBall). QBall/Qbox have been demonstrated to scale well on large computer cluster,s particularly on the IBM Blue/gene. Our first goal is to swtup QBall on the cluster and test the scalabiity on increasing the system size incrementally. In the primitive cell o f SnI4 there are 4 molecules (20 atoms), we believe a model consisted of 3x3x4 or 4x4x4 replicate of the unit cell should be feasible. Since the Sn and I atoms in the high pressure FCC phase is positionally disordered, we shall employed the special quasi-random structure method (SQS) to generate the model. This is different from our previous study in which the structure obtained from the compression of the low pressure structure with molecular dynamics calculations was used. We expect the SQS will give a better representation of the disorder solid. For the EuFe2As2 calculations, a proper account of the van der Waals interaction between the u-Fe-As layers is essential. We will use a non-published version of Qbox from the author F. Gygi that included the non-local van der Waals functional. First-principles molecular dynamics calculations will be performed in the pressure range from 0 - 15 GPa. Will investigate the change of chemical bonding using Bader's quantum theory of atoms-in-molecule e analysis of the charge density. The Fe and Eu VDOS as a function of pressure will be computed and compare with experiments. Current: undetermined amount Justification: Requested: 200000 A specific reason has been given: For the remaining two quarters of FY2017. We will try to get qBox working on blues and continue the work on SnI4, SnSe, and other projects. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

1 0