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

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Blaas 30 Apr '15

30 Apr '15

Extra 50 granted to give them 150k additional granted. $ /soft/qbank/current/bin/qlsalloc -a entropy Account Key Nodeseconds Starts Expires Active Machines -------------- ------ ---------------- ---------- ---------- ------ ------------ entropy 4544 27601648 2014-07-22 2014-09-30 0 :ANY: entropy 5121 1000000000000 2015-04-01 2015-09-30 1 :ANY: entropy 5016 540000000 2015-02-20 2015-03-31 0 :ANY: entropy 5422 180000000 2015-04-30 2015-09-30 1 :ANY: entropy 4545 1000000000000 2014-07-22 2014-09-30 0 :ANY: entropy 5120 5650592 2015-04-01 2015-09-30 1 :ANY: entropy 4905 999560029184 2014-10-01 2015-03-31 0 :ANY: entropy 4903 83328264 2014-10-01 2014-12-31 0 :ANY: entropy 5119 0 2015-04-01 2015-06-30 1 :ANY: entropy 5421 360000000 2015-04-30 2015-09-30 1 :ANY: - JB

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Blaas 30 Apr '15

30 Apr '15

Sorry I had in my notes that we were granting 100k to entropy and 150k for PROTEUS_2015. I can add another 50k to entropy as well if that was the intent. - JB On Thu, Apr 30, 2015 at 4:13 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > I think we meant 150k > > ----------------------------------------- > 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 4/30/15, 4:12 PM, "John Blaas" <wilshire(a)mcs.anl.gov> wrote: > >>Granted 100k. >> >>- JB >> >>On Thu, Apr 30, 2015 at 3:09 PM, accounts(a)lcrc.anl.gov >><accounts(a)lcrc.anl.gov> wrote: >>> Hello, >>> >>> A change in allocation has been requested: >>> >>> Requester: sunhwan (Sunhwan Jo) >>> Project: entropy >>> Title: Quantifying protein-protein binding with greatly >>>scalable multiple copy algorithms of NAMD >>> Description: In PMF-based framework, a set of geometric and >>>conformational restraints is applied to the proteins to reduce sampling >>>noise and accelerate the convergence of the resulting free energy >>>profile. These biases are rigorously accounted for to produce the >>>absolute binding free energy. To enhance the PMF convergence, we will >>>combine the umbrella sampling with Hamiltonian and temperature (ℋ and T) >>>replica-exchange molecular dynamics (REM) algorithm. In the >>>US/(ℋ,T)-REMD simulation approach, multiple copies of the molecular >>>systems are simulated concurrently, but all with different conditions, >>>e.g., umbrella potential (Hamiltonians) or temperature. Attempts are >>>periodically made to exchange configurations between different systems >>>using a Metropolis-type Monte Carlo acceptance criterion, insuring >>>Boltzmann-weighted statistics. Such REMD methodology is extremely >>>scalable, yet also very effective to sample a rugged free energy surface. >>> >>> We anticipate the simulation systems will be comprised of ~50,000 atoms >>>and using at least 255 replicas concurrently. Because of its large size, >>>we plan to use primarily Mira for production and Fusion will be used for >>>initial system preparation and development of enhanced methodology in >>>PMF-based framework. All planned simulations will be carried out by the >>>open-source NAMD molecular dynamics software. The software engine used >>>for the planned simulations is NAMD 2.10 with Charm++ 6.4.0. We have >>>tested t he performance on BG/Q Mira. The scaling of parallel >>>performance was linear up to 512 cores for our test system comprised of >>>100,000 atoms without using restraint potential and achieved the speed >>>of about 0.025 s/step. Using restraint potential reduces the parallel >>>performance significantly (~0.2 s/step). >>> >>> The expected number of project member is 3. I, Sunhwan Jo, recently >>>joined LCF as a postdoctoral appointee and will be the main person >>>performing code improvement and algorithm development under the >>>supervision of Wei Jiang (LCF) and Benoit Roux (UChicago). >>> >>> >>> Current: undetermined amount >>> Justification: >>> >>> Requested: 350000 >>> >>> A specific reason has been given: >>> We have developed an improved algorithm, which decomposes the total >>>potential energies into different components. This allows more efficient >>>sampling of replicas in temperature space, due to cancellation of >>>solvent-solvent terms with appropriate scaling. We test the performance >>>of the new algorithm and attempt to dissect the entropic contribution >>>from solvent. >>> >>> 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 Apr '15

30 Apr '15

I think we meant 150k ----------------------------------------- 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 4/30/15, 4:12 PM, "John Blaas" <wilshire(a)mcs.anl.gov> wrote: >Granted 100k. > >- JB > >On Thu, Apr 30, 2015 at 3:09 PM, accounts(a)lcrc.anl.gov ><accounts(a)lcrc.anl.gov> wrote: >> Hello, >> >> A change in allocation has been requested: >> >> Requester: sunhwan (Sunhwan Jo) >> Project: entropy >> Title: Quantifying protein-protein binding with greatly >>scalable multiple copy algorithms of NAMD >> Description: In PMF-based framework, a set of geometric and >>conformational restraints is applied to the proteins to reduce sampling >>noise and accelerate the convergence of the resulting free energy >>profile. These biases are rigorously accounted for to produce the >>absolute binding free energy. To enhance the PMF convergence, we will >>combine the umbrella sampling with Hamiltonian and temperature (ℋ and T) >>replica-exchange molecular dynamics (REM) algorithm. In the >>US/(ℋ,T)-REMD simulation approach, multiple copies of the molecular >>systems are simulated concurrently, but all with different conditions, >>e.g., umbrella potential (Hamiltonians) or temperature. Attempts are >>periodically made to exchange configurations between different systems >>using a Metropolis-type Monte Carlo acceptance criterion, insuring >>Boltzmann-weighted statistics. Such REMD methodology is extremely >>scalable, yet also very effective to sample a rugged free energy surface. >> >> We anticipate the simulation systems will be comprised of ~50,000 atoms >>and using at least 255 replicas concurrently. Because of its large size, >>we plan to use primarily Mira for production and Fusion will be used for >>initial system preparation and development of enhanced methodology in >>PMF-based framework. All planned simulations will be carried out by the >>open-source NAMD molecular dynamics software. The software engine used >>for the planned simulations is NAMD 2.10 with Charm++ 6.4.0. We have >>tested t he performance on BG/Q Mira. The scaling of parallel >>performance was linear up to 512 cores for our test system comprised of >>100,000 atoms without using restraint potential and achieved the speed >>of about 0.025 s/step. Using restraint potential reduces the parallel >>performance significantly (~0.2 s/step). >> >> The expected number of project member is 3. I, Sunhwan Jo, recently >>joined LCF as a postdoctoral appointee and will be the main person >>performing code improvement and algorithm development under the >>supervision of Wei Jiang (LCF) and Benoit Roux (UChicago). >> >> >> Current: undetermined amount >> Justification: >> >> Requested: 350000 >> >> A specific reason has been given: >> We have developed an improved algorithm, which decomposes the total >>potential energies into different components. This allows more efficient >>sampling of replicas in temperature space, due to cancellation of >>solvent-solvent terms with appropriate scaling. We test the performance >>of the new algorithm and attempt to dissect the entropic contribution >>from solvent. >> >> 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 Request: PROTEUS_2015
by John Blaas 30 Apr '15

30 Apr '15

Granted 150k per discussion in the meeting. - JB On Tue, Apr 28, 2015 at 4:40 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Shashi, > > > Do we have experience with the Proteus-SN code? > > Ray > > > On 4/28/15, 3:01 PM, "accounts(a)lcrc.anl.gov" <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: Emily Shemon >>Applicant's institution: ANL >> Applicant's division: NE >> Project Name: PROTEUS_2015 >> Project title: PROTEUS Neutronics Analysis >> Associated funding: DOE NEAMS Program >> Other Systems: Small NE Linux clusters, Mira (BG/Q) - Catalyst >>so no official allocation >> Science: Perform verification calculations for the >>ANL-developed PROTEUS neutronics code for nuclear reactor calculations. >>Specifically we plan to extend studies done last year in 2D to 3D. >> >> >> Project description: PROTEUS-SN is a high-fidelity neutronics code >>for modeling nuclear reactor problems. We recently modeled the Advanced >>Burner Test Reactor (ABTR) where the assemblies had varying degrees of >>homogenization - partially homogenized (explicitly modeled duct, load >>pads, sodium gap, and restraint ring). The goal of this project is to >>verify PROTEUS results against MCNP where the previous 2D results are >>translated to 3D. Some additional PROTEUS-SN calculations may be needed >>to examine the effect of mesh convergence and cross section generation >>techniques. We are doing this mainly to see how accurate we can perform >>calculations for partially heterogeneous geometries. >> >>PROTEUS-SN is a pure MPI code which has >90% strong scaling demonstrated >>on BG/Q architecture for up to ~250,000 cores. >> >>Allocation time on this machine is needed to occasionally complement BG/Q >>allocation and small linux cluster time. Many of our jobs are too small >>(in terms of # of cores) but too long (> 1 hour) to work properly in the >>Mira queues. We also use a small linux cluster (32 cores) in NE which has >>no time limit. >> Industry partnership: >> Project URL: >> Requested allocation: 500000 >> Q1: 0 >> Q2: 0 >> Q3: 250000 >> Q4: 250000 >> Justification: PROTEUS is known to scale very well based on >>BG/P and BG/Q data. We will be running within that regime. >> Storage requirements: 1 TB is fine >> >> >>The requester has used undetermined amount hours of their initial startup >>project. >> >>In addition to approving an initial amount, please specify a Category >>and Subcategory for this project. For a list of the current selection >>of approved categories, please see: >> >> https://wiki.lcrc.anl.gov/wiki/Processes/Categories >> >>Once the Allocation committee has approved the project, please go to >>the Project Management page to create it: >> >>https://accounts.lcrc.anl.gov/projects.php >> >>Thank You, >>The LCRC Accounts System >>_______________________________________________ >>allocations-admins mailing list >>allocations-admins(a)lcrc.anl.gov >>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Blaas 30 Apr '15

30 Apr '15

Granted 100k. - JB On Thu, Apr 30, 2015 at 3:09 PM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A change in allocation has been requested: > > Requester: sunhwan (Sunhwan Jo) > Project: entropy > Title: Quantifying protein-protein binding with greatly scalable multiple copy algorithms of NAMD > Description: In PMF-based framework, a set of geometric and conformational restraints is applied to the proteins to reduce sampling noise and accelerate the convergence of the resulting free energy profile. These biases are rigorously accounted for to produce the absolute binding free energy. To enhance the PMF convergence, we will combine the umbrella sampling with Hamiltonian and temperature (ℋ and T) replica-exchange molecular dynamics (REM) algorithm. In the US/(ℋ,T)-REMD simulation approach, multiple copies of the molecular systems are simulated concurrently, but all with different conditions, e.g., umbrella potential (Hamiltonians) or temperature. Attempts are periodically made to exchange configurations between different systems using a Metropolis-type Monte Carlo acceptance criterion, insuring Boltzmann-weighted statistics. Such REMD methodology is extremely scalable, yet also very effective to sample a rugged free energy surface. > > We anticipate the simulation systems will be comprised of ~50,000 atoms and using at least 255 replicas concurrently. Because of its large size, we plan to use primarily Mira for production and Fusion will be used for initial system preparation and development of enhanced methodology in PMF-based framework. All planned simulations will be carried out by the open-source NAMD molecular dynamics software. The software engine used for the planned simulations is NAMD 2.10 with Charm++ 6.4.0. We have tested t he performance on BG/Q Mira. The scaling of parallel performance was linear up to 512 cores for our test system comprised of 100,000 atoms without using restraint potential and achieved the speed of about 0.025 s/step. Using restraint potential reduces the parallel performance significantly (~0.2 s/step). > > The expected number of project member is 3. I, Sunhwan Jo, recently joined LCF as a postdoctoral appointee and will be the main person performing code improvement and algorithm development under the supervision of Wei Jiang (LCF) and Benoit Roux (UChicago). > > > Current: undetermined amount > Justification: > > Requested: 350000 > > A specific reason has been given: > We have developed an improved algorithm, which decomposes the total potential energies into different components. This allows more efficient sampling of replicas in temperature space, due to cancellation of solvent-solvent terms with appropriate scaling. We test the performance of the new algorithm and attempt to dissect the entropic contribution from solvent. > > 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 30 Apr '15

30 Apr '15

Hello, A change in allocation has been requested: Requester: sunhwan (Sunhwan Jo) Project: entropy Title: Quantifying protein-protein binding with greatly scalable multiple copy algorithms of NAMD Description: In PMF-based framework, a set of geometric and conformational restraints is applied to the proteins to reduce sampling noise and accelerate the convergence of the resulting free energy profile. These biases are rigorously accounted for to produce the absolute binding free energy. To enhance the PMF convergence, we will combine the umbrella sampling with Hamiltonian and temperature (ℋ and T) replica-exchange molecular dynamics (REM) algorithm. In the US/(ℋ,T)-REMD simulation approach, multiple copies of the molecular  systems are simulated concurrently, but  all with different  conditions, e.g., umbrella potential (Hamiltonians) or temperature. Attempts are periodically made to exchange configurations between different systems using a Metropolis-type Monte Carlo acceptance criterion, insuring Boltzmann-weighted statistics. Such REMD  methodology is extremely scalable, yet also very effective to sample a rugged free energy surface. We anticipate the simulation systems will be comprised of ~50,000 atoms and using at least 255 replicas concurrently. Because of its large size, we plan to use primarily Mira for production and Fusion will be used for initial system preparation and development of enhanced methodology in PMF-based framework. All planned simulations will be carried out by the open-source NAMD molecular dynamics software. The software engine used for the planned simulations is NAMD 2.10 with Charm++ 6.4.0. We have tested t he performance on BG/Q Mira. The scaling of parallel performance was linear up to 512 cores for our test system comprised of 100,000 atoms without using restraint potential and achieved the speed of about 0.025 s/step. Using restraint potential reduces the parallel performance significantly (~0.2 s/step). The expected number of project member is 3. I, Sunhwan Jo, recently joined LCF as a postdoctoral appointee and will be the main person performing code improvement and algorithm development under the supervision of Wei Jiang (LCF) and Benoit Roux (UChicago). Current: undetermined amount Justification: Requested: 350000 A specific reason has been given: We have developed an improved algorithm, which decomposes the total potential energies into different components. This allows more efficient sampling of replicas in temperature space, due to cancellation of solvent-solvent terms with appropriate scaling. We test the performance of the new algorithm and attempt to dissect the entropic contribution from solvent. 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: PROTEUS_2015
by Bair, Raymond A. 28 Apr '15

28 Apr '15

Shashi, Do we have experience with the Proteus-SN code? Ray On 4/28/15, 3:01 PM, "accounts(a)lcrc.anl.gov" <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: Emily Shemon >Applicant's institution: ANL > Applicant's division: NE > Project Name: PROTEUS_2015 > Project title: PROTEUS Neutronics Analysis > Associated funding: DOE NEAMS Program > Other Systems: Small NE Linux clusters, Mira (BG/Q) - Catalyst >so no official allocation > Science: Perform verification calculations for the >ANL-developed PROTEUS neutronics code for nuclear reactor calculations. >Specifically we plan to extend studies done last year in 2D to 3D. > > > Project description: PROTEUS-SN is a high-fidelity neutronics code >for modeling nuclear reactor problems. We recently modeled the Advanced >Burner Test Reactor (ABTR) where the assemblies had varying degrees of >homogenization - partially homogenized (explicitly modeled duct, load >pads, sodium gap, and restraint ring). The goal of this project is to >verify PROTEUS results against MCNP where the previous 2D results are >translated to 3D. Some additional PROTEUS-SN calculations may be needed >to examine the effect of mesh convergence and cross section generation >techniques. We are doing this mainly to see how accurate we can perform >calculations for partially heterogeneous geometries. > >PROTEUS-SN is a pure MPI code which has >90% strong scaling demonstrated >on BG/Q architecture for up to ~250,000 cores. > >Allocation time on this machine is needed to occasionally complement BG/Q >allocation and small linux cluster time. Many of our jobs are too small >(in terms of # of cores) but too long (> 1 hour) to work properly in the >Mira queues. We also use a small linux cluster (32 cores) in NE which has >no time limit. > Industry partnership: > Project URL: > Requested allocation: 500000 > Q1: 0 > Q2: 0 > Q3: 250000 > Q4: 250000 > Justification: PROTEUS is known to scale very well based on >BG/P and BG/Q data. We will be running within that regime. > Storage requirements: 1 TB is fine > > >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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[LCRC Accounts] Project Request: PROTEUS_2015
by accounts＠lcrc.anl.gov 28 Apr '15

28 Apr '15

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: Emily Shemon Applicant's institution: ANL Applicant's division: NE Project Name: PROTEUS_2015 Project title: PROTEUS Neutronics Analysis Associated funding: DOE NEAMS Program Other Systems: Small NE Linux clusters, Mira (BG/Q) - Catalyst so no official allocation Science: Perform verification calculations for the ANL-developed PROTEUS neutronics code for nuclear reactor calculations. Specifically we plan to extend studies done last year in 2D to 3D. Project description: PROTEUS-SN is a high-fidelity neutronics code for modeling nuclear reactor problems. We recently modeled the Advanced Burner Test Reactor (ABTR) where the assemblies had varying degrees of homogenization - partially homogenized (explicitly modeled duct, load pads, sodium gap, and restraint ring). The goal of this project is to verify PROTEUS results against MCNP where the previous 2D results are translated to 3D. Some additional PROTEUS-SN calculations may be needed to examine the effect of mesh convergence and cross section generation techniques. We are doing this mainly to see how accurate we can perform calculations for partially heterogeneous geometries. PROTEUS-SN is a pure MPI code which has >90% strong scaling demonstrated on BG/Q architecture for up to ~250,000 cores. Allocation time on this machine is needed to occasionally complement BG/Q allocation and small linux cluster time. Many of our jobs are too small (in terms of # of cores) but too long (> 1 hour) to work properly in the Mira queues. We also use a small linux cluster (32 cores) in NE which has no time limit. Industry partnership: Project URL: Requested allocation: 500000 Q1: 0 Q2: 0 Q3: 250000 Q4: 250000 Justification: PROTEUS is known to scale very well based on BG/P and BG/Q data. We will be running within that regime. Storage requirements: 1 TB is fine 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: Metadynamics_LC
by accounts＠lcrc.anl.gov 21 Apr '15

21 Apr '15

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: Carolyn Phillips Applicant's institution: ANL Applicant's division: MCS Project Name: Metadynamics_LC Project title: Using Parameter Free Metadynamics to calculate LC elastic constants Associated funding: Internal ANL LDRD 2015-172-N0 Other Systems: Science: We will be exploring and expanding the state-of-the-art metadynamics methods in the context of measuring the mechanical properties of materials, and specifically initially, the elastic properties of liquid crystals Project description: We will be using a parameter-free metadynamics method for an atomistic model of a liquid crystal 4-n-pentyl-4’-cyanobiphenyl (5CB), as well as the homologous series (6CB,7CB,8CB). Each nCB molecule will be simulated via a coarse-grained united-atom approximation in a classical N-body Molecular Dynamics code. We will be using NAMD + PLUMED2. Simulations will be used to measure the elastic constants of each liquid crystal system using metadynamics. NAMD is a well-parallelized stable MD code with a history of use by other users on Blues. Equilibrium simulations of the correct scale of the model described above parallelized across on 4x16-core nodes required ~300 MB of memory and ~36 hours to implement 10 million time steps. However most simulations will also be paired with PLUMED2, a parallelized version of PLUMED1.3 that can be used to implement metadynamics. Metadynamics is not known to perform well in parallel, due to a relatively high frequency of communication across all nodes, so I do not expect to use more than 1-4 nodes for individual "walkers" (simulation implementations). Instead production run simulations will likely use multiple (~20) "walkers" each deployed on 1-4 nodes, thus requiring ~80 nodes at a time. We will be evaluating trade-offs in length of simulation, number of nodes per implementation, and number of walkers to achieve convergence. Thus a better approximation of the allocation required to complete this project will result from the initial scoping stage of this project. Previous MD + metadynamics simulations have been performed on a different model of the system using a different MD code on Midway at UChicago. Small runs using NAMD on Blues and Fusion have already been issued to gain familiarity. Expected number of Project Members: 2 Industry partnership: Project URL: Requested allocation: 200000 Q1: 0 Q2: 0 Q3: 100000 Q4: 100000 Justification: Storage requirements: 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 alloc-com] LCRC Project Allocation Request - MHK
by Bair, Raymond A. 16 Apr '15

16 Apr '15

It looks like we have a consensus. Speak up now if you do not agree. We will grant the 600K and ask them to run on Fusion. 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 From: <Babnigg>, Gyorgy <gbabnigg(a)anl.gov<mailto:[email protected]>> Date: Thursday, April 16, 2015 at 12:42 PM To: Mi Min <mmin(a)mcs.anl.gov<mailto:[email protected]>>, "Toby, Brian H." <toby(a)anl.gov<mailto:[email protected]>>, Ray Bair <rbair(a)anl.gov<mailto:[email protected]>> Cc: "alloc-com(a)lcrc.anl.gov<mailto:[email protected]>" <alloc-com(a)lcrc.anl.gov<mailto:[email protected]>> Subject: RE: [LCRC alloc-com] LCRC Project Allocation Request - MHK I am fine with the supporting the allocation request. Gyorgy From: alloc-com-bounces(a)lists.lcrc.anl.gov<mailto:[email protected]> [mailto:[email protected]] On Behalf Of Min, Mi Sun Sent: Thursday, April 16, 2015 12:37 PM To: Toby, Brian H.; Bair, Raymond A. Cc: alloc-com(a)lcrc.anl.gov<mailto:[email protected]> Subject: Re: [LCRC alloc-com] LCRC Project Allocation Request - MHK I'm also fine with supporting their project with more allocations --- Misun ________________________________ From:[email protected]<mailto:[email protected]> [alloc-com-bounces(a)lists.lcrc.anl.gov<mailto:[email protected]>] on behalf of Toby, Brian H. [toby(a)anl.gov<mailto:[email protected]>] Sent: Thursday, April 16, 2015 11:27 AM To: Bair, Raymond A. Cc: alloc-com(a)lcrc.anl.gov<mailto:[email protected]> Subject: Re: [LCRC alloc-com] LCRC Project Allocation Request - MHK IMHO, if we can honor this, we should. If a Fusion allocation would be better logistically, then I am fine with that. Brian On Apr 15, 2015, at 9:01 PM, Bair, Raymond A. <rbair(a)anl.gov<mailto:[email protected]>> wrote: Dear Allocations Committee, Today we received this request from Mark Grippo¹s team for an additional 600,000 core hours between now and September 30 to finish a study. Their justification follows. They told me that time on either Blues or Fusion would be OK. So far this year they have used 773K of a 900K allocation. What do you recommend? Best 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<http://anl.gov> Phone: (630)252-5751 On 4/15/15, 10:29 AM, "accounts(a)lcrc.anl.gov<mailto:[email protected]>" <accounts(a)lcrc.anl.gov<mailto:[email protected]>> wrote: Hello, A change in allocation has been requested: Requester: mgrippo (Mark Grippo) Project: MHK Title: Hydrodynamic model development for Cobscook Bay Description: The behavioral model requires the collection of fish position data and the simulation of flow during the period for which the fish data were collected. The fish position data were collected during two, 72 hr periods in August 2014. Our goal for FY15 is to simulate water flow during these two periods. Based on our previous year of simulations using the Blues cluster, we estimate that we will need 450k core-hours for Q1 and Q2 to complete the necessary simulations. Current: undetermined amount Justification: Additional hours are needed to complete a final set of calibration runs for our hydrodynamic model. Based on previous runs, it costs 200k core hours for the last 7 days of runs we need. It will take 1 run to calibrate the run and another run to finish the simulation with proper calibration. Therefore, at minimum we would like to have 400K core hours, and 600k would be ideal as a precaution in case we need an additional run. Thank you. Requested: 600000 A specific reason has been given: Additional hours are needed to complete a final set of calibration runs for our hydrodynamic model. Based on previous runs, it costs 200k core hours for the last 7 days of runs we need. It will take 1 run to calibrate the run and another run to finish the simulation with proper calibration. Therefore, at minimum we would like to have 400K core hours, and 600k would be ideal as a precaution in case we need an additional run. Thank you. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ alloc-com mailing list alloc-com(a)lists.lcrc.anl.gov<mailto:[email protected]> https://lists.lcrc.anl.gov/mailman/listinfo/alloc-com ******************************************************************** Brian H. Toby, Ph.D. office: 630-252-5488 Senior Physicist/Section Head for Scientific Software Advanced Photon Source 9700 S. Cass Ave, Bldg. 401/B4192 work cell: 630-327-8426 Argonne National Laboratory Argonne, IL 60439-4856 e-mail: brian dot toby at anl dot gov ******************************************************************** "We will restore science to its rightful place, and wield technology's wonders... We will harness the sun and the winds and the soil to fuel our cars and run our factories... All this we can do. All this we will do."

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