ARCHER Technical Assessment Form:
Standard Grant and RAP Applications
Note:thisformisforstandardgrantapplications(usuallyviaJ-eS)andRAPapplications
only.TechnicalAssessmentformsforotheraccessroutescanbefoundontheARCHER
websiteathttp://www.archer.ac.uk/access
Instructions:
1. CompleteSection1belowasfullyaspossible.Ifyouhaveanyquestionsorrequire
clarification,pleasecontacttheARCHERhelpdesk([email protected]).
2. Returnthecompletedform(asaWorddocument)totheARCHERhelpdesk
([email protected])alongwithadraftofyourCaseforSupport.
3. TheARCHERCSEteamwillcompleteSection2andwillcontactyoudirectlyformore
informationifitisrequired.Thismaytakeupto10daysfromreceiptofthe
completedform.
4. TheCSEteamwillreturnthefullycompletedformtoyousoyoucanincludeitin
yourgrant/RAPapplication.
NotesforStandardGrantApplications:
• YoucanapplyforARCHERresourcesforamaximumof2years(eveniftheresearch
grantislonger).Additionalresourcestosupportthegrantshouldbeappliedfor
throughtheRAPtop-upprocessattheappropriatetime.
• Youmustsupplyquantitativeevidencethatthecodestobeusedscaletothecore
countsrequested.MoredetailsontheevidencerequiredcanbefoundinSection1,
Part6.
NotesforRAPApplications:
• YoucanapplyforARCHERresourcesforamaximumof1yearforRAPor2yearsfor
RAPtopup.
• Youmustrequestatleast1000kAU.
• Youmustsupplyquantitativeevidencethatthecodestobeusedscaletothecore
countsrequested.MoredetailsontheevidencerequiredcanbefoundinSection1,
Part6.
• Furthernotescanbefoundat:http://archer.ac.uk/access/rap/.
CompletionofthisformimpliespermissionforuserdetailstobestoredintheService
Partners’andResearchCouncils’databasesandtobeusedformailing,accounting,
reportingandotheradministrativepurposes.
ARCHERGrant/RAPApplicationForm|www.archer.ac.uk
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Section1:HPCResourcesandCaseforSupport(Tobecompletedbythe
applicant).
1.ProjectInformation.
1.1.ProjectTitle:CP2K-UK
1.2.ApplicationType:RAPTop-up
1.3.PINameandContactDetails.
Name: FillinYourdetails
Department: Institution: PositionHeld: Address: Postcode: e-Mail: Telephone: Nationality: 1.4.Contactdetailsforapplication(ifdifferentfromPIabove)
Name: Asabove
Department: Institution: PositionHeld: Address: Postcode: e-Mail: Telephone: Nationality: 1.5.ProposedstartdateofARCHERuse:1-Oct-2015
1.6.Projectlength(months)ofARCHERuse:24months
ARCHERGrant/RAPApplicationForm|www.archer.ac.uk
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2.PreviousUseofHPCResources.
2.1.AreyouanexistingARCHERuser?Yes
2.2.WhichotherHPCserviceshaveyouused?
HECToR,PRACETier-0Services(Jugene,Juqueen,Curie),CSCSServices(PizDaint,Todi,
MonteRose),MagnusXC40(UWA),variouslocalHPCclusters
2.3.IfyouhaveusedotherHPCservicespleaseprovideabriefsummaryofthenumber
ofcorehoursusedandthetypesofjobsrun(codes,corecounts,typicaljoblengths):
WiderangeofproductionsimulationsandbenchmarkingusingCP2K,upto65536cores.
Typicalbenchmarkjobsareshort,lastingbetweenafewhours(onsmallerprocess
counts),downto10minsorlessforlargeruns.Productionruns(e.g.MD)canlastfor
severaldaysintotal.
ARCHERGrant/RAPApplicationForm|www.archer.ac.uk
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3.ARCHERSoftwareandSupportRequirements.
3.1.Summaryofsoftwarerequirements.
Whatarethemaincodesyouwillbeusing?Adescriptionofavailablesoftwareon
ARCHERisgivenherehttp://www.archer.ac.uk/documentation/software/.Please
providelinkstocodes/softwarenotpresentlyavailableonARCHER.
CP2K
Softwarerequirements(e.g.compilers,libraries,tools):
GNUcompilersuite,CrayMPT,Libsci,CrayPat
3.2.SupportRequirements
HowdoyouplantoportandoptimizeyourcodeonARCHER(deleteasappropriate)?
Expertiseinyour
group
ARCHERCSE
Support
Other(please
specify)
Yes
No
WeareapplyingforeCSEsupportforperformance
developmentsidentifiedduringthemainproject(butoutside
thescopeofourworkplan)
Pleasesummariseanyothersupportrequirementsforthisproject:
None
ARCHERGrant/RAPApplicationForm|www.archer.ac.uk
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4.ProposedUseofARCHERResources.
4.1.Jobsizemixfortheproject
TheonlinekAUcalculator(http://www.archer.ac.uk/access/au-calculator/)canbeused
tohelpcompletethistableandcontainsalistofkAUrates.
Pleaseseenotesatbeginningofthisdocumentregardingthemaximum
amounts/durationoftimethatcanbeappliedforandconsultanycallguidelines.
Numberofparalleltasks
(e.g.MPIranks)
Numberoftasksusedper
node
Wallclocktimeforeach
job.
Numberofjobsofthis
type
Totalmemoryrequired.
Amountofdata
read/writtentodiskin
eachjob.
Amountofdatatobe
transferredto/from
ARCHERperjob.
LargestJob
12,228
TypicalJob
576
SmallestJob
96
24
24
24
0.12
10
1
100
63
100
32640GB
<1GB
1536GB
~10GB
256GB
~100MB
None
~100MB
None
TotalkAU:7,790.4
NotionalCost:£4,362.94
4.2.Diskspacerequirements.
/home:Small,backed-up.Forprojectcriticalfiles(e.g.sourcecode).
/work:Large,high-performance,notbacked-up.Forinputandoutputfromcalculations.
RDF:Large,backed-up,long-term.Dataanalysisandlongtermdatastorage.
Storage
/home(required)
200GB
/work(required)
500GB
RDF(optional)
500GB
ARCHERGrant/RAPApplicationForm|www.archer.ac.uk
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5.UsageBreakdownby6-monthPeriods
*ThisSectiondoesNOTneedtobefilledinbyapplicantstotheRAP,butiscompulsoryfor
grantapplicantsincludingtop-upapplicationsthroughtheRAP.
ThetotalnumberofkAUrequestedabovemustbebrokendowninto6-monthperiodsthat
spanthelengthofaccesstoARCHERthathasbeenrequested(e.g.ifyouhaverequested1
yearofaccessintotalthenthekAUsmustbesplitintotwo6monthperiods).Thetable
belowhasrowsforthemaximumnumberofperiodsforagrantapplication(4periods=2
years),pleaseonlycompletethenumberofrowsrequiredforyourapplication.
IfyourapplicationissuccessfulthentheseperiodallocationswillbeenforcedonARCHERin
thefollowingway:
•
•
Anyunusedallocationattheendofaperiodislost
YoucannotmovekAUbetweendifferentallocationperiods
Period1(months0-6) 2,700kAU
Period2(months7-12) 2,700kAU
Period3(months13-18) 1,195.2kAU
Period4(months19-24) 1,195.2kAU
ARCHERGrant/RAPApplicationForm|www.archer.ac.uk
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6.ScalingEvidencetoSupportProposedUseofARCHER
ThenumberofkAUsrequestedandthejobsizesspecifiedin4.1abovemustbebackedup
byquantitativeevidencethatthecodescalesefficientlytothejobsizesrequested.The
evidencemustinclude:
•
AgraphortableofthespeedupforasimilarproblemusingthecodeonARCHERor
anotherHPCsystem.Thespeedupshouldbeprovidedrelativetothesmallest
numberofcoresthatcanbeusedfeasibly(seeexamplesbelow).
Iftheapplicationisdevelopingnewalgorithmsforwhichscalingdataisnotyetavailable
thentheproposedscalingshouldbejustifiedwithappropriatereferencesanddescriptions.
Ifyourequirehelpinevaluatingthespeedupofacodeonaparticularproblemthenplease
contacttheARCHERHelpdesk([email protected])
Youshouldalsoprovidebriefjustificationofthestoragerequirementsspecifiedin4.2
above.
WewillrunseveraldifferenttypesandscalesofCP2Kcalculationsduringtheproject.
Representativesamplesoftheseareasfollows:
Largejobs–LinearScalingSCFusingDBCSR.ForsomeofthedevelopmentinWP2wewill
runhighlyexpensiveandscalable(butshort)calculationsusingtheLS-SCFmoduleinCP2K.
Scalingforthismethodisshownbelow:
On512ARCHERnodes(12,228cores),80%parallelefficiencyisobtained,andtheruntakes
415s.Asaresult,eachcalculationtakes:
415(s)*512(nodes)/3600(s/h)=59(nh)*0.36=~22kAU
Wewillneedtorunmanyofthesejobsaswedevelopthecode,asdetailedintable4.1
Mediumjobs–usingtheFilteredBasismethoddevelopedinWP3.Thescalingplotbelow
showsasingleSCFcycleofanenergycalculationwithasystemof5184atoms(1728H2O
molecules)carriedoutonARCHER.
ARCHERGrant/RAPApplicationForm|www.archer.ac.uk
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70%parallelefficiencyisobtainedon576cores,andtakes22.5sforthiscalculation.Based
onpreviousexperiencethat50SCFcyclesperMDstepistypical,andwewouldruna1ps
MDusinga0.5fstimestep,afullcalculationwillrequire:
22.5(s)x50(SCF)x2,000(steps)x24(nodes)/3,600(s/h)=6,000(nh)*0.36=~5,400kAU
Wewillrunthesesplitinto6310-hourindividualbatchjobs(seetable4.1).
Smalljobs–Wewillrunmanyshortjobsontheorderof2-4nodesfortestingand
debuggingduringcodedevelopment,andthesearedetailedintable4.1.
Storage–Ourcurrentstorageneedsremainmodest,asweareprimarilystoringcode,
binariesandalimitedamountofscratchspaceisneededfortemporaryfilesgenerated
duringexecutionanddebugging.Thereforewerequestthesameamountofstorageasin
ouroriginal2yearallocation:200GBon/homeand500GBon/workandtheRDF.
ARCHERGrant/RAPApplicationForm|www.archer.ac.uk
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