5.sandybridge

1Gaussian16SourceCodeInstallationInstructions,Rev.
C.
01IfyouwillbeusingLinda,buildtheregularGaussian16programfirst,andthenbuildtheLindaversionasdescribedonpage2.
BuildingaversionwithLindafromsourcerequiresthenewrevisionofLinda(9.
2).
1.
CheckthatyouhavethecorrectversionsoftheOS,compiler,andlibrariesforyourmachine,aslistedintheplatformlistfileplatform_rev.
pdfontheCD(revrepresentstherevisionoftheprogram;replacewiththerevisionyouactuallyuse).
Thelatestversionofthisfileisalwaysavailableonourwebsiteatgaussian.
com/g16/g16_plat.
pdf.
BuildingG16C.
01fromsourceforx86_64requiresversion18.
10ofthePGIcompiler.
Earlierversionsarenotsupported,andsomelaterversionshaveproblems.
2.
SelectagroupwhichwillowntheGaussianfiles.
UserswhowillrunGaussianshouldeitheralreadybeinthisgroup,orshouldhavethisaddedtotheirlistofgroups.
Consultyoursystemadministratorifyouneedhelpwiththisprocess.
3.
MounttheDVD,ordeterminewherethesystemhasmounteditautomatically.
4.
ChangetotheCshell,andsettheg16rootandmntpntenvironmentvariables:$/bin/csh%setenvmntpnt"/mnt/dvd"#SettowhereverCDismounted.
%setenvg16root"dir"#dir=installlocationforG16.
%cd$g16root5.
ReadtheDVD,andrunthescriptwhichsetsgroupownership::%bzip2-d-c$mntpnt/tar/*.
tbz|tarxvf-%chgrp-Rgrpg16#grp=groupfromstep1.
%cdg16%.
/bsd/install6.
Compiletheprogram:%source$g16root/g16/bsd/g16.
login%bsd/bldg16>&make.
log#Willtakebetween0.
5and3hours.
SeeBuildNotesforSpecificVersionsbelowforadditionalinformationaboutbuildingvariousGaussian16versions.
7.
Checktheendofmake.
logforsuccessfulcompletion.
Confirmthattheexecutableshavebeenbuilt.
Thereshouldbe85files:%ls$g16root/g16/*.
exe8.
Youarenowreadytorun.
Userswillwanttoaddthefollowingtotheir.
loginor.
bash_profilefile:#.
logincommands#.
profilecommandssetenvg16root"dir"g16root="dir"setenvGAUSS_SCRDIR"sdir"GAUSS_SCRDIR="sdir"source$g16root/g16/bsd/g16.
loginexportg16rootGAUSS_SCRDIR.
$g16root/g16/bsd/g16.
profileThedirinthefirstcommandisthelocationoftheg16directory.
Forexample,ifthepathtothisdirectoryis/usr/local/g16,thensetg16rootto/usr/local.
ThesdirinthesecondcommandisadirectorytobeusedbydefaultforGaussian16scratchfiles.
Thereshouldbeplentyofdiskspaceavailableatthislocation.
2BuildingG16withLindaNote:SuccessfullybuildingandrunningGaussian16withLindarequiresLindaversion9.
1.
AlthoughtheexecutableswillbuildwithearlierversionsofLinda,theywillnotrun.
1.
FirstinstallG16fromsource2.
MounttheLindaCDusingthesamelocationasabove.
NowinstallLinda:$/bin/csh%setenvmntpnt"/mnt/dvd"#SettowhereverCDismounted.
%setenvg16root"dir"#dir=installlocationforG16.
%cd$g16root/g16%bzip2-d-c$mntpnt/tar/*.
tbz|tarxvf-%bsd/fixlinda#fixespathsandsoftlinks%source$g16root/g16/bsd/g16.
login#repeatcommandforLinda%mglinda3.
Youarenowreadytorun.
Userswillneedtosetthe%LindaWorkersLink0commandintheirinputfilestospecifythelistofnodestousefortheparallelGaussiancalculation.
Youcanalsouse-W-inDefault.
Routeorthe–wcomandlineoption.
BuildNotesforSpecificVersionsMacOSXsystems:Acase-sensitivefilesystemisrequiredforbuildingfromsourceonMacOSXsystems.
IBMPowersystems:WhenbuildingfromsourceonIBMPowersystems,thedefaultistobuildforthecurrent(Power8)processors.
InordertobuildtheversionsforPower5,6,or7machines,youmustspecifythedesiredversionasthesecondargumenttothebuildscript.
Forexample,thiscommandbuildsGaussian16forPower5systems:%bsd/bldg16allibmp5>&make.
log#oribmp6oribmp7Useibmp6oribmp7forPower6orPower7versions(respectively),Inordertobuildforlittle-endianPower8Linuxsystems,usethekeywordibmp8le.
x86andx86_64systems:Onx86andx86_64machines,thedefaultforthebuildscriptistobuildsforthecurrentCPUtype(ortheclosestsupportedCPU),usethecurrentlevel3cachesizeanddoesnotincludesupportforGPUs.
AspecificCPUtypecanbespecifiedasanargumenttothebuildscript,e.
g.
:%bsd/bldg16allsandybridgetobuildexecutablescompiledforIntelSandyBridgeprocessorsevenifthecurrentmachineisadifferenttypeofx86_64.
Similarly,thiscommand:%bsd/bldg16allvoltawillbuildwithNVIDIAK40,K80,P100andV100GPUsupportandthecurrenttypeofx86_64processor.
Useacommandlikethisone:%bsd/bldg16allvoltasandybridgetoturnonbothGPUsupportandaparticularCPUtype.
Bydefault,thebuildscriptscheckthesizeoflevel3cacheoneachchipandthenumberofCPUsperchipandsettheparameterfortheamountofcacheeachthreadshouldtrytouseasL3sizedividedbynumberofCPUs.
Iftheexecutablesarebeingbuiltononetypeofsystemsbutwillbeusedprimarilyonadifferentmachine,thenbeforebuildingoneshouldsettheCACHESIZEenvironmentvariabletotheamountofcacheinbytesthateachCPU/threadshoulduse.
Onx86_64machinesthesupportedmachinetypesare:ia32p4(32-bitPentium),amd64(legacyAMDmachines),em64t(legacyIntelx86_64machines),istanbul(IstanbulandlaterAMDprocessors),nehalem(NehalemandlaterIntelprocessors),sandybridge(IntelSandybridgeandlaterprocessors)andhaswell(IntelHaswellandBroadwellprocessors).
Notethatthereisnotaspecifickeywordforeveryprocessor.
Thesekeywordeffectivelybracketprocessorreleases.
Forexample,sandybridgeexecutableswillworkon3subsequentIntelprocessorsandshouldbeusedonlateronesforwhichthereisnospecificbuildkeyword.
TheywillalsoworkonHaswellprocessors,althoughtherewillbesomeperformanceadvantagesinbuildingforHaswell/Broadwellspecifically.
NECAcesystems:UsethefollowingcommandtobuildexecutablesforNECAcesystems:%bsd/bldg16allnecsxace