March 2015 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] Problem with the revised allocations spreadsheet
by Leggett, Torrance I. 27 Mar '15

27 Mar '15

I've uploaded the revised spreadsheet with changes to OPV, ApsRenewalLattice, and nano-soft-assembly as well as a scaling factor. It doesn't include the new projects but I can add them if needed. https://wiki.lcrc.anl.gov/wiki/Projects/AllocationCommittee/20150314 From: <Aithal>, "Shashikant M." <aithal(a)cels.anl.gov<mailto:[email protected]>> Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov<mailto:[email protected]>> Date: Thursday, March 26, 2015 at 7:53 PM To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov<mailto:[email protected]>> Subject: Re: [allocations-admins] Problem with the revised allocations spreadsheet I don't think the allocation committee should shy away from coming up with a policy to address this matter. Since every directorate is represented in the committee and the allocation process is open and transparent, there should be no reason why we should not try to implement some fairness doctrine. We could have an excel spreadsheet which shows the various directorates (and the divisions) and their total requested time for this half-yearly allocation - if there is disproportionate usage we let the committee see the disparity and judge for themselves. If some DD/ALD feels aggrieved, they can always make an appeal to the committee and justify why they should get preferential treatment. One could argue that cutting back on time for smaller projects could stifle burgeoning projects and prevent them from becoming the next "strategic" lab initiative. Shashi ________________________________________ From: allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> [allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]>] on behalf of Bair, Raymond A. [rbair(a)anl.gov<mailto:[email protected]>] Sent: Thursday, March 26, 2015 5:39 PM To: LCRC Allocations Admins Subject: Re: [allocations-admins] Problem with the revised allocations spreadsheet We judge each project by its individual merit. While there is a certain appeal to trying to balance utilization among groups, it would foment squabbles. Coming up with group or division or directorate shares depends on coming up with a fair metric. All the metrics (I can think of) for computing the shares are controversial. Some might say that a directorate's/division's/group's share should be proportional to the overhead they bring to the Lab, since LCRC is funded by overhead. Others might want a measure of how much computing their researchers are funded to do, e.g., programmatic and LDRD funds. Then people would argue that some have other computing resources and should lose share. It gets messy fast. On the other hand, pushing some projects onto Fusion is a plausible idea. It would be good to propose two scenarios (1) without pushing projects to Fusion, and (2) with pushing projects to Fusion. If we provide SprayFlameLES with 500K instead of the requested 2.85M, then we have 8.7M hours more to allocate on Fusion, enough to make up the difference. If we do this we need to tell certain projects to run only on Fusion, and we will need a list of suggested projects before the meeting starts. Who could easily move? Most LCRC staff projects would need to be on the list. Ray On 3/26/15, 4:21 PM, "Aithal, Shashikant M." <aithal(a)cels.anl.gov<mailto:[email protected]>> wrote: Ray: I think, we should take a closer look at groups who use large allocations and scale them back more severely, or we don't leave Fusion exclusively for industry projects but open it up to everyone. Shashi ________________________________________ From: allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]> [allocations-admins-bounces(a)lcrc.anl.gov<mailto:[email protected]>] on behalf of Bair, Raymond A. [rbair(a)anl.gov<mailto:[email protected]>] Sent: Thursday, March 26, 2015 4:06 PM To: LCRC Allocations Admins Subject: [allocations-admins] Problem with the revised allocations spreadsheet All of the formulas for sums (row 162) are incorrect. The correct total for column AE (New Decisions) was 34,597,000 not 20,797,000! The value in cell A3 is incorrect. Should be 2015. (Makes no difference since 2014 and 2015 are not leap years.) Most of the industry projects are listed twice, on both the Data page and the Industry page. biodiesel-combustion CAT-engine-modeling cavitation-modeling dual-fuel-sprays LES-Engine LES-sprays We should also move the new project spray-flame-les to Industry (2.85M request). Correct? What should we do now? I have suggestions bsed on past practice. See attached spreadsheet for numbers. Reducing ApsRenewalLattice to 2M, and OPV to 500K. Doing the above changes the total to 27,497,000. Now 26% over-allocated. If we keep the priority 0-2 projects as they are, and scale the rest down to no less than 100K (for the 2nd half), then the scale factor is 71%. See attached spreadsheet. My revised total, percent allocation (relative to 100%), and scale factor are at the bottom of column AE Comments and suggestions? 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 _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov<mailto:[email protected]> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov<mailto:[email protected]> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov<mailto:[email protected]> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] Problem with the revised allocations spreadsheet
by Aithal, Shashikant M. 26 Mar '15

26 Mar '15

I don't think the allocation committee should shy away from coming up with a policy to address this matter. Since every directorate is represented in the committee and the allocation process is open and transparent, there should be no reason why we should not try to implement some fairness doctrine. We could have an excel spreadsheet which shows the various directorates (and the divisions) and their total requested time for this half-yearly allocation - if there is disproportionate usage we let the committee see the disparity and judge for themselves. If some DD/ALD feels aggrieved, they can always make an appeal to the committee and justify why they should get preferential treatment. One could argue that cutting back on time for smaller projects could stifle burgeoning projects and prevent them from becoming the next "strategic" lab initiative. 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: Thursday, March 26, 2015 5:39 PM To: LCRC Allocations Admins Subject: Re: [allocations-admins] Problem with the revised allocations spreadsheet We judge each project by its individual merit. While there is a certain appeal to trying to balance utilization among groups, it would foment squabbles. Coming up with group or division or directorate shares depends on coming up with a fair metric. All the metrics (I can think of) for computing the shares are controversial. Some might say that a directorate's/division's/group's share should be proportional to the overhead they bring to the Lab, since LCRC is funded by overhead. Others might want a measure of how much computing their researchers are funded to do, e.g., programmatic and LDRD funds. Then people would argue that some have other computing resources and should lose share. It gets messy fast. On the other hand, pushing some projects onto Fusion is a plausible idea. It would be good to propose two scenarios (1) without pushing projects to Fusion, and (2) with pushing projects to Fusion. If we provide SprayFlameLES with 500K instead of the requested 2.85M, then we have 8.7M hours more to allocate on Fusion, enough to make up the difference. If we do this we need to tell certain projects to run only on Fusion, and we will need a list of suggested projects before the meeting starts. Who could easily move? Most LCRC staff projects would need to be on the list. Ray On 3/26/15, 4:21 PM, "Aithal, Shashikant M." <aithal(a)cels.anl.gov> wrote: >Ray: > >I think, we should take a closer look at groups who use large allocations >and scale them back more severely, or we don't leave Fusion exclusively >for industry projects but open it up to everyone. > >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: Thursday, March 26, 2015 4:06 PM >To: LCRC Allocations Admins >Subject: [allocations-admins] Problem with the revised allocations >spreadsheet > >All of the formulas for sums (row 162) are incorrect. The correct total >for column AE (New Decisions) was 34,597,000 not 20,797,000! > >The value in cell A3 is incorrect. Should be 2015. (Makes no difference >since 2014 and 2015 are not leap years.) > >Most of the industry projects are listed twice, on both the Data page and >the Industry page. > > > > > biodiesel-combustion > > > CAT-engine-modeling > > > cavitation-modeling > > > dual-fuel-sprays > > > LES-Engine > > > LES-sprays > >We should also move the new project spray-flame-les to Industry (2.85M >request). Correct? > >What should we do now? I have suggestions bsed on past practice. See >attached spreadsheet for numbers. > >Reducing ApsRenewalLattice to 2M, and OPV to 500K. > >Doing the above changes the total to 27,497,000. Now 26% over-allocated. > >If we keep the priority 0-2 projects as they are, and scale the rest down >to no less than 100K (for the 2nd half), then the scale factor is 71%. > >See attached spreadsheet. > >My revised total, percent allocation (relative to 100%), and scale factor >are at the bottom of column AE > > >Comments and suggestions? > >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 > > > >_______________________________________________ >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] Problem with the revised allocations spreadsheet
by Bair, Raymond A. 26 Mar '15

26 Mar '15

Here is a revised spreadsheet moving SprayFlame-LES to industry and correcting the sums and summary percentages. I now see that SprayFlame-LES is marked as priority 1 because it is part of a strategic initiative, so I restored the allocation. That leaves 6.35M hours to allocate on Fusion; more if the committee reduces SprayFlame-LES. This is just enough to cover the deficit on Blues. Ray On 3/26/15, 4:06 PM, "Bair, Raymond A." <rbair(a)anl.gov> wrote: >All of the formulas for sums (row 162) are incorrect. The correct total >for column AE (New Decisions) was 34,597,000 not 20,797,000! > >The value in cell A3 is incorrect. Should be 2015. (Makes no difference >since 2014 and 2015 are not leap years.) > >Most of the industry projects are listed twice, on both the Data page and >the Industry page. > > > > > biodiesel-combustion > > > CAT-engine-modeling > > > cavitation-modeling > > > dual-fuel-sprays > > > LES-Engine > > > LES-sprays > >We should also move the new project spray-flame-les to Industry (2.85M >request). Correct? > >What should we do now? I have suggestions bsed on past practice. See >attached spreadsheet for numbers. > >Reducing ApsRenewalLattice to 2M, and OPV to 500K. > >Doing the above changes the total to 27,497,000. Now 26% over-allocated. > >If we keep the priority 0-2 projects as they are, and scale the rest down >to no less than 100K (for the 2nd half), then the scale factor is 71%. > >See attached spreadsheet. > >My revised total, percent allocation (relative to 100%), and scale factor >are at the bottom of column AE > > >Comments and suggestions? > >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 > > >

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Re: [allocations-admins] Problem with the revised allocations spreadsheet
by Bair, Raymond A. 26 Mar '15

26 Mar '15

We judge each project by its individual merit. While there is a certain appeal to trying to balance utilization among groups, it would foment squabbles. Coming up with group or division or directorate shares depends on coming up with a fair metric. All the metrics (I can think of) for computing the shares are controversial. Some might say that a directorate's/division's/group's share should be proportional to the overhead they bring to the Lab, since LCRC is funded by overhead. Others might want a measure of how much computing their researchers are funded to do, e.g., programmatic and LDRD funds. Then people would argue that some have other computing resources and should lose share. It gets messy fast. On the other hand, pushing some projects onto Fusion is a plausible idea. It would be good to propose two scenarios (1) without pushing projects to Fusion, and (2) with pushing projects to Fusion. If we provide SprayFlameLES with 500K instead of the requested 2.85M, then we have 8.7M hours more to allocate on Fusion, enough to make up the difference. If we do this we need to tell certain projects to run only on Fusion, and we will need a list of suggested projects before the meeting starts. Who could easily move? Most LCRC staff projects would need to be on the list. Ray On 3/26/15, 4:21 PM, "Aithal, Shashikant M." <aithal(a)cels.anl.gov> wrote: >Ray: > >I think, we should take a closer look at groups who use large allocations >and scale them back more severely, or we don't leave Fusion exclusively >for industry projects but open it up to everyone. > >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: Thursday, March 26, 2015 4:06 PM >To: LCRC Allocations Admins >Subject: [allocations-admins] Problem with the revised allocations >spreadsheet > >All of the formulas for sums (row 162) are incorrect. The correct total >for column AE (New Decisions) was 34,597,000 not 20,797,000! > >The value in cell A3 is incorrect. Should be 2015. (Makes no difference >since 2014 and 2015 are not leap years.) > >Most of the industry projects are listed twice, on both the Data page and >the Industry page. > > > > > biodiesel-combustion > > > CAT-engine-modeling > > > cavitation-modeling > > > dual-fuel-sprays > > > LES-Engine > > > LES-sprays > >We should also move the new project spray-flame-les to Industry (2.85M >request). Correct? > >What should we do now? I have suggestions bsed on past practice. See >attached spreadsheet for numbers. > >Reducing ApsRenewalLattice to 2M, and OPV to 500K. > >Doing the above changes the total to 27,497,000. Now 26% over-allocated. > >If we keep the priority 0-2 projects as they are, and scale the rest down >to no less than 100K (for the 2nd half), then the scale factor is 71%. > >See attached spreadsheet. > >My revised total, percent allocation (relative to 100%), and scale factor >are at the bottom of column AE > > >Comments and suggestions? > >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 > > > >_______________________________________________ >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] Problem with the revised allocations spreadsheet
by Aithal, Shashikant M. 26 Mar '15

26 Mar '15

Ray: I think, we should take a closer look at groups who use large allocations and scale them back more severely, or we don't leave Fusion exclusively for industry projects but open it up to everyone. 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: Thursday, March 26, 2015 4:06 PM To: LCRC Allocations Admins Subject: [allocations-admins] Problem with the revised allocations spreadsheet All of the formulas for sums (row 162) are incorrect. The correct total for column AE (New Decisions) was 34,597,000 not 20,797,000! The value in cell A3 is incorrect. Should be 2015. (Makes no difference since 2014 and 2015 are not leap years.) Most of the industry projects are listed twice, on both the Data page and the Industry page. biodiesel-combustion CAT-engine-modeling cavitation-modeling dual-fuel-sprays LES-Engine LES-sprays We should also move the new project spray-flame-les to Industry (2.85M request). Correct? What should we do now? I have suggestions bsed on past practice. See attached spreadsheet for numbers. Reducing ApsRenewalLattice to 2M, and OPV to 500K. Doing the above changes the total to 27,497,000. Now 26% over-allocated. If we keep the priority 0-2 projects as they are, and scale the rest down to no less than 100K (for the 2nd half), then the scale factor is 71%. See attached spreadsheet. My revised total, percent allocation (relative to 100%), and scale factor are at the bottom of column AE Comments and suggestions? 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

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Problem with the revised allocations spreadsheet
by Bair, Raymond A. 26 Mar '15

26 Mar '15

All of the formulas for sums (row 162) are incorrect. The correct total for column AE (New Decisions) was 34,597,000 not 20,797,000! The value in cell A3 is incorrect. Should be 2015. (Makes no difference since 2014 and 2015 are not leap years.) Most of the industry projects are listed twice, on both the Data page and the Industry page. biodiesel-combustion CAT-engine-modeling cavitation-modeling dual-fuel-sprays LES-Engine LES-sprays We should also move the new project spray-flame-les to Industry (2.85M request). Correct? What should we do now? I have suggestions bsed on past practice. See attached spreadsheet for numbers. Reducing ApsRenewalLattice to 2M, and OPV to 500K. Doing the above changes the total to 27,497,000. Now 26% over-allocated. If we keep the priority 0-2 projects as they are, and scale the rest down to no less than 100K (for the 2nd half), then the scale factor is 71%. See attached spreadsheet. My revised total, percent allocation (relative to 100%), and scale factor are at the bottom of column AE Comments and suggestions? 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

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Re: [allocations-admins] FW: FW: [LCRC Accounts] Project Request: NeutrinoSim
by Bair, Raymond A. 26 Mar '15

26 Mar '15

That would be Steve Pieper, I think. 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 3/26/15, 7:53 AM, "Low, John J." <jlow(a)mcs.anl.gov> wrote: >Me POC? Sure, why not! > >I am not sure about the priority. Perhaps Ray should answer that >question. > >The categories look OK to me. > >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/ > > > > > > >-----Original Message----- >From: John Blaas <wilshire(a)mcs.anl.gov> >Date: Wednesday, March 25, 2015 at 7:55 PM >To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov>, "Low, John >J." <jlow(a)mcs.anl.gov> >Subject: Re: [allocations-admins] FW: FW: [LCRC Accounts] Project Request: >NeutrinoSim > >>I assume you will want to be the POC for this project? >> >>Also for the following >> >>Priority? 4 >>Category? Physical Sciences >>Subcat? Physics >> >>- JB >> >>On Wed, Mar 25, 2015 at 4:58 PM, Low, John J. <jlow(a)mcs.anl.gov> wrote: >>> As discussed in today¹s meeting please allocate 50K core-hours to >>> NeutrinoSim. >>> >>> 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/ > >_______________________________________________ >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] FW: FW: [LCRC Accounts] Project Request: NeutrinoSim
by Low, John J. 26 Mar '15

26 Mar '15

Me POC? Sure, why not! I am not sure about the priority. Perhaps Ray should answer that question. The categories look OK to me. 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/ -----Original Message----- From: John Blaas <wilshire(a)mcs.anl.gov> Date: Wednesday, March 25, 2015 at 7:55 PM To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov>, "Low, John J." <jlow(a)mcs.anl.gov> Subject: Re: [allocations-admins] FW: FW: [LCRC Accounts] Project Request: NeutrinoSim >I assume you will want to be the POC for this project? > >Also for the following > >Priority? 4 >Category? Physical Sciences >Subcat? Physics > >- JB > >On Wed, Mar 25, 2015 at 4:58 PM, Low, John J. <jlow(a)mcs.anl.gov> wrote: >> As discussed in today’s meeting please allocate 50K core-hours to >> NeutrinoSim. >> >> 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/

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Re: [allocations-admins] FW: FW: [LCRC Accounts] Project Request: NeutrinoSim
by John Blaas 25 Mar '15

25 Mar '15

I assume you will want to be the POC for this project? Also for the following Priority? 4 Category? Physical Sciences Subcat? Physics - JB On Wed, Mar 25, 2015 at 4:58 PM, Low, John J. <jlow(a)mcs.anl.gov> wrote: > As discussed in today’s meeting please allocate 50K core-hours to > NeutrinoSim. > > 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/

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[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 25 Mar '15

25 Mar '15

Hello, A change in allocation has been requested: Requester: perezsalas (Ursula Perez Salas) Project: lipidmovement Title: Curvature Effect on the Movement of Lipids Within and Between Membranes Description: We have used coarse-grained simulations utilizing the MARTINI force field to create a unilamellar lipid vesicle, 30nm in diameter, solvated in water consisting of 1M particles. This vesicle size is similar to those used in neutron scattering experiments to which we want to compare the simulations results. In our previous project we calculated the free energy profile of a single lipid (DPPC) across a flat bilayer as well as a vesicle (curved membrane) using the umbrella sampling technique. Our preliminary results show an increase in the energy barrier of lipid flip-flop across the membrane in the curved case compared to the flat bilayer which indicate slower flip-flop rates. We now plan to add cholesterol to the system at extremely low and high concentrations, which will eventually partition into the lipid (DPPC) vesicle. We will then calculate the free energy profile for cholesterol across the bilayer at each concentration and also comparing to the case of a flat membrane. In the Umbrella sampling technique the phase space is divided into many small regions, which are sampled independently and then combined using the Weighted Histogram Analysis method to provide a single energy profile. The umbrella sampling technique allows us to run many short simulations in parallel which are then combined through post-processing. We will use the molecular dynamics program NAMD, which is developed at University of Illinois at Urbana-Champaign and is freely available for download (http://www.ks.uiuc.edu/Research/namd/) NAMD is highly parallel and scales efficiently with the number of particles in the system. Our previous simulations on the Fusion cluster has shown a benchmark of 7ms/timestep on 512 cores. Using a time step of 10fs, we estimate that the proposed calculations require approximately 5 microseconds of simulation requiring a total of 495,000 core-hours. Current: undetermined amount Justification: Requested: 20000 A specific reason has been given: We are near being able to submit a manuscript to a journal and the simulations are close to being completed. Ideally we would not want to stop working on the project for a week, until April 1st. We do anticipate using all the core hours requested within this week. Thank you for your consideration. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

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