高斯错误修改总结

高斯错误修改总结Alistoferrormessagesandpossiblesolutions­Gaussiancalculationscanfailwithvariouserrormessages.Someerrormessagesfrom.outand.logfiles-andpossiblesolutions-havebeencompiledheretofacilitateproblemsolving.­Thesearedividedinto:­Syntaxandsimilarerrors­语法类错误Memoryandsimilarerrors­内存类错误Convergenceproblems­不收敛错误Errorsinsolventcalculations­溶剂中的计算错误Errorsinlogfiles­错误文件­ERRORMESSAGESINOUTPUTFILES­Syntaxandsimilarerrors:EndoffileinZSymb.­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeSolution:Theblanklineafterthecoordinatesectioninthe.inpfileismissing.(输入文件空行丢失)Unrecognizedlayer"X".­（不识别层X）ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeSolution:Errorduetosyntaxerror(s)incoordinatesection(checkcarefully).Iferroris"^M",itiscausedbyDOSend-of-linecharacters(e.g.ifcoordinateswerewrittenunderWindows).Remove^Mfromlineendsusinge.g.emacs.Toprocess.inpfilesfromcommandline,usesed-i's/^M//'File.inp(Important:commanddoesnotworkif^Miswrittenascharacters-generate^Moncommandlineusingctrl-Vctrl-M).­QPERR---ASYNTAXERRORWASDETECTEDINTHEINPUTLINE.­Solution:Check.inpcarefullyforsyntaxerrorsinkeywords­RdChkP:UnabletolocateIRWF=0Number=522.­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l401.exeor­FileIOoperationonnon-existentfile.­[...]ErrorterminationinNtrErr:­NtrErrCalledfromFileIO.Solution:Operationon.chkfilewasspecified(e.g.geom=check,opt=restart),but.chkwasnotfound.Checkthat:­%chk=wasspecifedin.inp­.chkhasthesamenameas.inp­.chkisinthesamedirectoryas.inp­runscripttransports.chktotemporaryfolderuponjobstart.Runscriptsdownloadedhereshoulddothis.­ThecombinationofmultiplicityNandMelectronsisimpossible.­（多重性）ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l301.exeSolution:Eitherthechargeorthemultiplicityofthemoleculewasnotspecifiedcorrectlyin.inp.­（电荷和多重性指定错误）Memoryandsimilarerrors:Out-of-memoryerrorinroutineRdGeom-1(IEnd=1200001MxCore=2500)­Use%mem=NMWtoprovidetheminimumamountofmemoryrequiredtocompletethisstep­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeor­NotenoughmemorytorunCalDSu,shortby1000000words.­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l401.exeor­[...]allocationfailure:­（表示配分失败）ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l1502.exeSolution:Specifymorememoryin.inp(%mem=Nmb).Possibly,alsoincreasepvmemvalueinrunscript.Especiallysolventcalculationscanexhibitallocationfailuresandexplicitamountsofmemoryshouldbespecified.­galloc:couldnotallocatememory.­（无法分配内存）Solution:The%memvaluein.inpishigherthanpvmemvalueinrunscript.Increasepvmemordecrease%mem.­Probablyoutofdiskspace(磁盘空间).WriteerrorinNtrExt1Solution:/scratchspaceismostlikelyfull.Deleteoldfilesintemporaryfolder.­Convergenceproblems:DensitymatrixisnotchangingbutDIISerror=1.32D-06CofLast=1.18D-02.­（收敛问题）TheSCFisconfused.ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exelSolution:ProblemwithDIIS.Turnitoffcompletely,e.g.usingSCF=qc,orpartlybyusingSCF=(maxconventionalcycles=N,xqc),whereNisthenumberofstepsDIISshouldbeused(seeSCFkeyword).­Convergencecriterionnotmet.SCFDone:E(RHF)=NNNNNNNA.U.after129cycles­[...]Convergencefailure--runterminated.ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exeSolution:OneSCFcyclehasadefaultofmaximum128steps,andthiswasexceededwithoutconvergenceachieved.Possiblesolution:Intheroutesectionofinputfile,specifySCF=(MaxCycle=N),whereNisthenumberofstepsperSCFcycles.Alternatively,turnofDIIS(e.g.bySCF=qc)(seeSCFkeyword).­­Problemwiththedistancematrix.­（距离矩阵）ErrorterminationviaLnk1ein/pkg/gaussian/g03/l202.exeSolution:Trytorestartoptimizationfromadifferentinputgeometry.­（重新不同几何异构体的输入优化）Newcurvilinearstepnotconverged（新曲线步骤不收敛）.Errorimposingconstraints­ErrorterminationviaLnk1ein/pkg/gaussian/g03/l103.exe­Solution:Problemwithconstrainedcoordinates(e.g.inOPT=modreduncalculation).Trytorestartoptimizationfromaslightlydifferentinputgeometry.­（一种稍微不同的输入几何）­Optimizationstopped.--Numberofstepsexceeded,NStep=N­[..]Errorterminationrequestprocessedbylink9999.­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l9999.exeSolution:Maximumnumberofoptimizationstepsistwicethenumberofvariablestobeoptimized.TryincreasingthevaluebyspecifyingOPT=(MaxCycle=N)in.inpfile,whereNisthenumberofoptimizationsteps(seeOPTkeyword).Alternatively,trytostartoptimizationfromdifferentgeometry.­­Errorsinsolventcalculations:AdVTs1:ISph=2543isengulfedbyJSph=2544butAe(2543)isnotyetzero!­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l301.exeSolution:Problemisrelatedtobuildingofthecavityinsolventcalculations（溶剂效应优化计算错误）.Onepossiblesolutionistochangethecavity（腔）model(defaulting03isUAO,canbechangedbyaddingRADIIkeywordinsectionbelowcoordinatesinthe.inpfile,e.g.RADII=UFF,seeSCRFkeyword).­­HydrogenXhas2bounds.Keepitexplicitatallpointonthe­potentialenergysurfacetogetmeaningfulresults.Solution:InUAOcavitymodel,spheresareplacedongroupsofatoms,withhydrogensassignedtotheheavyatom,theyareboundto.Ifassignmentfails(e.g.becauseheavyatom-Hbondiselongated),cavitybuildingfails.Possiblesolutions:a)usecavitymodelthatalsoassignsspherestohydrogens(e.g.RADII=UFF)orb)AssignasphereexplicityonproblematicHatom(useSPHEREONH=N,seeSCRFkeyword)­­ERRORMESSAGESINLOGFILES=>>PBS:jobkilled:walltimeNexceededlimitM­signalnumber15received.Solution:Jobdidnotfinishwithinspecifiedwalltime.Retrieve.outand.chkfilesfromtemporaryfolder/global/work/$USER/$JOB(or$PBS_JOBID)andrestartcalculationifpossible(usinge.g.opt=restartorscf=restart).­cp:cannotstat$JOB.inp:NosuchfileordirectorySolution:The.inpfileisnotinthedirectoryfromwherethejobwassubmitted(oritsnamewasmisspelledduringsubmission.Iferrorreads:cp:cannotstat$JOB.inp.inp,the.inpfilewassubmittedwithextension).­ntsnet:unabletoscheduletheminimumNworkersSolution:Thevalueof%NprocLinda=Ninthe.inpfileishigherthanthenumberofnodesaskedforduringsubmission.Makesurethesevaluesmatch.Connectionrefused[...]diedwithouteversigningin­Signintimedoutafter0workerconnections.Didnotreachminimum(N),shuttingdownSolution:Errorappearsifyourunparallelcalculationsbutdidnotaddthisfiletoyour$HOMEdirectory:.tsnet.configcontainingonlytheline:Tsnet.Node.lindarsharg:ssh(seealsoguidelinesforsubmission).­DensitymatrixisnotchangingbutDIISerror-Suggestedsolutions1/-SCF=qcwillprobablysolvetheproblem,albeitatacost-ChangetheSCFconvergertoeitherSD,QuadraticorFermi2/-lowerthesymmetryofoptimizewithandoptimizewiththe"nosymm"keywordIsolvedtheproblemusingavariationonthefirstsuggestion.Normallythescftooklessthan80cyclestoconverge.Soiusedscf=(Maxconventionalcycles=100,xqc)whichresultedinagoodcompromisebetweenusingscf=qcandoptimisationspeed.InthecaseoftheDIISerrorthescfalwaystookmorethan100cyclesbeforetheerror,sobyaddingscf=(Maxconventionalcycles=100,xqc)thescfswitchedtoqcafter100cyclesinthestandardDIISmode.l9999错误是优化圈数不够，把out文件保存成gjf，修改后接着优化。这样比较省事。或者在原来输入文件opt中加入maxcyc=500,把优化圈数加大到500L1002错误贋势基组不对，换基组，或者用guess=IndoL9999Optimizationstopped.  --WrongnumberofNegativeeigenvalues:Desired=  1Actual=  3  --Flagresettopreventarchiving.这是你原来贴的出错信息。显然，gaussian检测了虚频个数，发现是3个而非1个——过渡态有且只有一个虚频，从而终止，显示出错。加上noeigentest的意思是在优化过程中不必每步都去检测虚频个数，而是按照最可能的方式继续寻找下去，到跑完为止，所以如果你对过渡态的初始构型不是非常有把握的情况下，加上noeigen是比较不错的选择。但你现在继续出状况，却没有贴新的出错信息，我没法猜这次是什么问题。。。同时你那个命令行#b3lyp/6-31++g(d,p)opt=(ts,calcfc,noeigen)freqtest  改成#pb3lyp/6-31++g(d,p)opt=(ts,calcfc,noeigen)freq也就是任何时候#后面都要加一个p，结尾那个test不要写，被人笑话的。InaccuratequadratureinCalDSu错误解决方法已有3175次阅读 2012-7-416:27 |个人分类:Gaussian|系统分类:科研笔记InaccuratequadratureinCalDSu错误解决方法 g09/g03输出文件最后几行大致如下： Spuriousintegrateddensityorbasisfunction:NE=149NElCor=0Elerror=2.83D-03rel=1.89D-05Tolerance=1.00D-03Shell67absoluteerror=2.30D-02Tolerance=1.20D-02Shell67signederror=2.30D-02Tolerance=1.00D-01InaccuratequadratureinCalDSu.ErrorterminationviaLnk1ein/home/soft/g03/l502.exeatMonFeb2309:42:552009.Jobcputime:0days0hours0minutes3.1seconds.Filelengths(MBytes):RWF=13Int=0D2E=0Chk=13Scr=1 解决方法1.对某些分子，可以设置guess=indo。(Guess=indo的意思是：使用Gaussian98的默认初始猜测：对第一行元素是INDO，第二行元素是CNDO，第三行及以后的元素是Huckel。如果不写Guess=indo，则使用Gaussian03的默认初始猜测：全部使用Huckel初始猜测。Guess=indo的用处：使比较差的初始构型，能比较顺利地通过初始猜测。)2.对于对称分子，设置scf(dsymm)强制使用密度对称。3.对于对称分子，设置全局nosymm，降低对称性。4.使用scf(novaracc)也可能会产生或消除这个错误。5.加上int(untrafine)，不过这个改变了积分网格，这个计算出的能量不能与同类计算直接比较。6.最佳解决方法：加关键词int(NoXCTest)网格问题(G09默认的精度检测方法不适用,加上Int=NoXCTest),SkiptestsofnumericalaccuracyofXCquadrature(g09手册)。需要检测结果波函数是否正确。可同时加guess=indo。Errorininternalcoordinatesystem.可在opt中加入cartesian例如：%chk=TS3-D-itm3-eoc-4.chk%mem=45000MB%NProcShared=8#B3LYP/6-31G**iop(5/13=1)iop(2/11=1)#scf=(maxcycle=200)#opt=(cartesian,TS,calcfc,noeigen,maxcycle=200)freq#geom=allcheckThistopiccovershowtosolvethe"Errorininternalcoordinates"problem.SometimesGaussianquitsattheBernyoptimizationstagewiththe"Errorininternalcoordinates"message.ThishappensasBernyoptimizationbydefaultusesredundantinternalcoordinates.Cartesiancoordsareeasytodefineandusebutcanbestronglycoupledtooneanother.Interalcoordsdescribemolecularproperties(bondlengths,angle...)naturallyandthusinvolvelesscoupling.Thereareafewtypesofredundantinternalcoordswhichcanaccelerateoptprocess.Butwhenamoleculehasflatgeometry,itcouldbehardtocalculatethereversematrixofredundantinternalcoords.Therefore,itisbettertoswitchbacktoCartesian(opt=(...,Cartesian,...))oruse"nosymm".GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBernyoptimization.NTrRot=  -1NTRed=  29NAtoms=  10NSkip=    5IsLin=FErrorininternalcoordinatesystem.ErrorterminationviaLnk1ein/home/cast/program/g09/l103.exeatTueNov2313:44:472010.本人计算时出现如上错误，哪位达人知道是怎么回事？我觉得我的结构应该没问题加上关键词OPT=Cartesian！CTRL+A全选可调整字体属性及字体大小-CAL-FENGHAI.NetworkInformationTechnologyCompany.2020YEAR