research computing support - uabgrid documentation€¦ · research computing support brought to...

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Research Computing Support brought to you by UAB IT UASRON is a very high bandwidth lambda network that connects the UA System to Na;onal Lambda Rail and Internet2. UASRON is a collabora;on between the UA System, NASA, and Southern Light Rail (SLR)@GaTech. UASRON your connection to the world UASRON University of Alabama System Owned and Operated, UASRON is a Dense Wave Division Mul;plex (DWDM) Network, analogous to a 40 Lane, bidirec;onal, Data Highway connec;ng UAB, UAH, UA, ASA, to Atlanta and Nashville. Current technology allows each lane (channel) to carry a payload of 10Gigabitspersecond. Frank M. Skidmore, M.D., Thomas Anthony, M.S.; Joanna Myers; Jon Marstrander, M.S. Research Apps MATLAB, Autodocking via Condor , AFNI, Gromacs, NAMD, Amber, FSL, GNU Scien;fic Toolkit, etc… A large variety of High Performance Compu;ng apps help make sense of piles of data and model complex systems. Designer apps help speed up tasks and fill in gaps whether its world wide compu;ng, ;ssue banking, cohort discovery, or data archiving. solutions built to order A growing resource fabric: combining funds from research Awards and sustained UAB IT investments to fund ongoing expansion of compute, network, and storage capacity and maximize the impact and availability of acquisi;ons. Results Delivered MediaWiki, WordPress, Mailing List, Trac (docs & bugs), Git(file versioning) an open platform to build research Developer Accounts Engage your peers. Our plaborms, languages, and collabora;on tools make it easy to build solu;ons, document code, record changes, track bugs and collaborate across organiza;ons. Mediawiki, WordPress, mailing lists, Trac, Git, your favorite languages, and slew of other tools: we live on the same plaborm and run our lab that way too. The Team An engaged professional staff collaborate with inves;gators to maximize the impact of research Bob Cloud Execu;ve Director Infrastructure Services UAB IT David Shealy Director Research Compu;ng Physics / UAB IT Puri Bangalore Consultant to Research Compu;ng CIS / UAB IT JohnPaul Robinson System Architect Research Compu;ng UAB IT Bill Bradley System Programmer Infrastructure Services UAB IT Thomas Anthony Research Associate Research Compu;ng UAB IT Ed Harris Asst. Director Infrastructure Services UAB IT Mike Hanby Informa;on Systems Specialist Engineering / UAB IT Research Compu;ng System UAB Research Core Day, November 14, 2013, UAB IT Research Computing Structural Biology scaling Campus Condor vs. OSG Stratified Bootstrap Simple Bootstrap 0 100000 200000 300000 400000 500000 600000 201001 201002 201003 201004 201005 201006 201007 201008 201009 201010 201011 201012 201101 201102 201103 201104 201105 201106 201107 201108 201109 201110 201111 201112 201201 201202 201203 201204 201205 201206 201207 201208 201209 201210 201211 201212 201301 201302 201303 201304 201305 201306 201307 201308 201309 201310 Gen 3 Commissioned Gen 4 Commissioned HPC Hours per Month 2010-2013 50% 25% 11% 13% 1% School of Medicine (including GBS) School of Public Health School of Engineering Southern Research Ins;tute Others Compute Hours by School FY 2013 Computing Trends Job Profiles FY 2013 Compute Hours Hardware Required Single core 29% Any Computer SMP 21% Mul;core Node MPI 50% Infiniband 2010 2011 2012 2013 0.1K 0.1K 11K 30K InteracAve Compute Hour Growth Users Installa;ons 920 1542 MATLAB use 2013

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Page 1: Research Computing Support - UABgrid Documentation€¦ · Research Computing Support brought to you by UAB IT UASRON’is’avery’high’bandwidth’lambda network’thatconnects’the’UA’System’to’

Research Computing Support brought to you by UAB IT

UASRON  is  a  very  high  bandwidth  lambda  network  that  connects  the  UA  System  to  Na;onal  Lambda  Rail  and  Internet2.  UASRON  is  a  collabora;on  between  the  UA  System,    NASA,  and  Southern  Light  Rail  (SLR)@GaTech.  

UASRON  your connection to the world

UASRON  

University  of  Alabama  System  Owned  and  Operated,  UASRON  is  a  Dense  Wave  Division  Mul;plex  (DWDM)  Network,  analogous  to  a  40-­‐Lane,  bi-­‐direc;onal,  Data  Highway  connec;ng  UAB,  UAH,  UA,  ASA,  to  Atlanta  and  Nashville.  Current  technology  allows  each  lane  (channel)  to  carry  a  payload  of  10Gigabits-­‐per-­‐second.    

Frank  M.  Skidmore,  M.D.,  Thomas  Anthony,  M.S.;  Joanna  Myers;  Jon  Marstrander,  M.S.  

Research  Apps  

MATLAB,  Auto-­‐docking  via  Condor  ,  AFNI,  Gromacs,  NAMD,  Amber,  FSL,  GNU  Scien;fic  Toolkit,  etc…  

A  large  variety  of  High  Performance  Compu;ng  apps  help  make  sense  of  piles  of  data  and  model  complex  systems.  Designer  apps  help  speed  up  tasks  and    fill  in  gaps  whether  its  world  wide  compu;ng,  ;ssue  banking,  cohort  discovery,  or  data  archiving.  

solutions built to order

A  growing  resource  fabric:  combining  funds  from  research  Awards  and  sustained  UAB  IT  investments  to  fund  on-­‐going  expansion  of  compute,  network,  and  storage  capacity  and  maximize  the  impact  and  availability  of  acquisi;ons.    

Results  Delivered  

h]p://docs.uabgrid.uab.edu;  h]ps://projects.uabgrid.uab.edu/dasi,  h]ps://projects.uabgrid.uab.edu/r-­‐group,  h]ps://projects.uabgrid.uab.edu/sg-­‐osg,  h]ps://projects.uabgrid.uab.edu/dspace,  h]ps://projects.uabgrid.uab.edu/gpir-­‐sge  ,  h]ps://projects.uabgrid.uab.edu/sg-­‐submit,  h]ps://projects.uabgrid.uab.edu/uabgrid-­‐asa,  h]p://dev.uabgrid.uab.edu  …  

MediaWiki,  WordPress,  Mailing  List,  Trac  (docs  &  bugs),  Git(file  versioning)      

an open platform to build research Developer  Accounts  

Engage  your  peers.  Our  plaborms,  languages,  and  collabora;on  tools  make  it  easy  to  build  solu;ons,  document  code,  record  changes,  track  bugs  and  collaborate  across  organiza;ons.  Mediawiki,  WordPress,  mailing  lists,  Trac,    Git,  your  favorite  languages,  and  slew  of  other  tools:  we  live  on  the  same  plaborm  and  run  our  lab  that  way  too.  

The  Team  An  engaged  professional  staff  collaborate  with  inves;gators  to  maximize  the  impact  of  research  

Bob  Cloud  Execu;ve  Director  

Infrastructure  Services  UAB  IT  

David  Shealy  Director  Research  

Compu;ng  Physics  /  UAB  IT  

Puri  Bangalore  Consultant  to  

Research  Compu;ng  CIS  /  UAB  IT  

John-­‐Paul  Robinson  System  Architect  

Research  Compu;ng  UAB  IT  

Bill  Bradley  System  Programmer  Infrastructure  Services  

UAB  IT  

Thomas  Anthony  Research  Associate  Research  Compu;ng  

UAB  IT  

Ed  Harris  Asst.  Director    

Infrastructure  Services  UAB  IT  

Mike  Hanby  Informa;on  Systems  

Specialist  Engineering  /  UAB  IT  

Research  Compu;ng  System    

UAB Research Core Day, November 14, 2013, UAB IT Research Computing

Structural  Biology  scaling    

Campus  Condor  vs.  OSG  

Skidmore, Frank Michael Diagnosis of Parkinson Disease using DTI

University of Alabama K Scholars Program Application, July 9 2012 49

statistically positivity are represented by the cooler colors. We can see in figure 6 that most voxels are positive 5% of the time; only a very small proportion of voxels (red circle) meet the stringent criteria of being positive in 95% of all analyses. Using this characteristic allows the development of a confidence interval. If a given voxel is positive in 95% of all analyses, we can state that, within this particular bootstrap, we have a 95% confidence that the voxel in question represents a significant difference on a voxel-wise level between the 2 groups, IF (the basis of validity for the bootstrap) the distribution of values within the 2 groups is representative of the true population difference within a theoretical true population.

In the case of the “excessive redhead” or “unsuspected drug use” scenario the Stratified Bootstrap approach might do a better job of estimating the true population frequency by muting the effects of unknown subgroups. Turning once again to figure 5, we can see the Stratified Bootstrap analysis gives us a different estimate of the

95% confidence interval. This confidence interval involves more sharply circumscribed regions, and in the sagittal view we see that one region (the Middle Cingulate Gyrus and Supplementary Motor Area) nearly completely drops out of the analysis as a significant finding at our confidence interval. Once a confidence interval is set, a predictive map is created that defines regions above threshold in all subgroup analyses (see Figure 7 for example at the level of the Putamen). Two items should be noted about the investigator’s analysis approach. First, our approach does not, for instance, suggest that the Middle

Cingulate/Supplementary Motor Area is not important in PD (it is likely quite important). Rather, we propose based on the analysis that this region may not be sufficiently predictive to be included as our top tier of selected predictive regions within the dataset. Second, it should be noted that the investigator’s stratified bootstrap approach represents a hypothesis regarding how complex datasets might associate, and ways to mitigate individual subject and subgroup effects within the data. The investigator’s map is highly accurate, but we are still in the process of creating relevant comparisons to evaluate whether the effectiveness of the approach is related to the theorized statistical properties of the dataset, or if the investigator, by doing multiple parallel bootstraps, simply better and more finely constrained the analysis. While the investigator is working through the statistical implications of this approach with Dr. Gary Cutter, we have empirically defined the utility of this technique, and will be using it to develop predictive maps focused on our resting state fMRI map and focused on our Tertiary Aim of creating a map of elements that predict, in our proposed sample, whether an individual will be classified in the “PD” category or the “Not PD” category. The analysis in the tertiary aim will be an important independent test of the effectiveness of the stratified bootstrap approach, as it is expected that there will be a host of known and unknown subgroups within this clinically defined population of individuals with Parkinsonism of unknown cause. In summary, we above show that we have created an empirically derived method for extracting diagnostically relevant information from three dimensional brain imaging maps. We will use a derived map from a reference sample to characterize a new dataset, and as a tertiary aim we will use our new dataset to create new, potentially more powerful predictive maps. I appreciate the opportunity to apply for funding support under this mechanism.

Figure 5 Stratified Bootstrap

Simple Bootstrap

Figure 6

Figure 7

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Compute Hours by School FY 2013

Computing Trends Job  Profiles  FY  2013  

    Compute  Hours   Hardware  Required  Single  core   29%   Any  Computer  

SMP   21%   Mul;-­‐core  Node  MPI   50%   Infiniband  

2010   2011   2012   2013  0.1K   0.1K   11K   30K  

InteracAve  Compute  Hour  Growth  

Users   Installa;ons  920   1542  

MATLAB  use  2013