高斯错误修改总结.docx
《高斯错误修改总结.docx》由会员分享,可在线阅读,更多相关《高斯错误修改总结.docx(8页珍藏版)》请在冰豆网上搜索。
高斯错误修改总结
Gaussiancalculationscanfailwithvariouserrormessages.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
ERRORMESSAGESINOUTPUTFILES
Syntaxandsimilarerrors:
EndoffileinZSymb.
ErrorterminationviaLnk1ein/global/apps/gaussian/g03/:
Theblanklineafterthecoordinatesectioninthe.inpfileismissing.(输入文件空行丢失)
Unrecognizedlayer"X".(不识别层X)
ErrorterminationviaLnk1ein/global/apps/gaussian/g03/:
Errorduetosyntaxerror(s)incoordinatesection(checkcarefully).Iferroris"^M",itiscausedbyDOSend-of-linecharacters.ifcoordinateswerewrittenunderWindows).Remove^Mfromlineendsusing.emacs.Toprocess.inpfilesfromcommandline,usesed-i's/^M
QPERR---ASYNTAXERRORWASDETECTEDINTHEINPUTLINE.
Solution:
Check.inpcarefullyforsyntaxerrorsinkeywords
RdChkP:
UnabletolocateIRWF=0Number=522.
ErrorterminationviaLnk1ein/global/apps/gaussian/g03/or
FileIOoperationonnon-existentfile.
[...]ErrorterminationinNtrErr:
NtrErrCalledfrom:
Operationon.chkfilewasspecified.geom=check,opt=restart),but.chkwasnotfound.Checkthat:
%chk=wasspecifedin.inp
.chkhasthesamenameas.inp
.chkisinthesamedirectoryas.inp
runscripttransports.chktotemporaryfolderuponjobstart.Runscriptsdownloadedhereshoulddothis.
ThecombinationofmultiplicityNandMelectronsisimpossible.(多重性)
ErrorterminationviaLnk1ein/global/apps/gaussian/g03/:
Eitherthechargeorthemultiplicityofthemoleculewasnotspecifiedcorrectlyin.inp.(电荷和多重性指定错误)
Memoryandsimilarerrors:
Out-of-memoryerrorinroutineRdGeom-1(IEnd=1200001MxCore=2500)
Use%mem=NMWtoprovidetheminimumamountofmemoryrequiredtocompletethisstep
ErrorterminationviaLnk1ein/global/apps/gaussian/g03/or
NotenoughmemorytorunCalDSu,shortby1000000words.
ErrorterminationviaLnk1ein/global/apps/gaussian/g03/or
[...]allocationfailure:
(表示配分失败)
ErrorterminationviaLnk1ein/global/apps/gaussian/g03/:
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=CofLast=.(收敛问题)
TheSCFisconfused.ErrorterminationviaLnk1ein/global/apps/gaussian/g03/linda-exe/:
ProblemwithDIIS.Turnitoffcompletely,.usingSCF=qc,orpartlybyusingSCF=(maxconventionalcycles=N,xqc),whereNisthenumberofstepsDIISshouldbeused(seeSCFkeyword).
Convergencecriterionnotmet.SCFDone:
E(RHF)=NNNNNNN.after129cycles
[...]Convergencefailure--runterminated.ErrorterminationviaLnk1ein/global/apps/gaussian/g03/linda-exe/:
OneSCFcyclehasadefaultofmaximum128steps,andthiswasexceededwithoutconvergenceachieved.Possiblesolution:
Intheroutesectionofinputfile,specifySCF=(MaxCycle=N),whereNisthenumberofstepsperSCFcycles.Alternatively,turnofDIIS.bySCF=qc)(seeSCFkeyword).
Problemwiththedistancematrix.(距离矩阵)
ErrorterminationviaLnk1ein/pkg/gaussian/g03/Solution:
Trytorestartoptimizationfromadifferentinputgeometry.(重新不同几何异构体的输入优化)
Newcurvilinearstepnotconverged(新曲线步骤不收敛).Errorimposingconstraints
ErrorterminationviaLnk1ein/pkg/gaussian/g03/
Solution:
Problemwithconstrainedcoordinates.inOPT=modreduncalculation).Trytorestartoptimizationfromaslightlydifferentinputgeometry.(一种稍微不同的输入几何)
Optimizationstopped.--Numberofstepsexceeded,NStep=N
[..]Errorterminationrequestprocessedbylink9999.
ErrorterminationviaLnk1ein/global/apps/gaussian/g03/Solution:
Maximumnumberofoptimizationstepsistwicethenumberofvariablestobeoptimized.TryincreasingthevaluebyspecifyingOPT=(MaxCycle=N)in.inpfile,whereNisthenumberofoptimizationsteps(seeOPTkeyword).Alternatively,trytostartoptimizationfromdifferentgeometry.
Errorsinsolventcalculations:
AdVTs1:
ISph=2543isengulfedbyJSph=2544butAe(2543)isnotyetzero!
ErrorterminationviaLnk1ein/global/apps/gaussian/g03/:
Problemisrelatedtobuildingofthecavityinsolventcalculations(溶剂效应优化计算错误).Onepossiblesolutionistochangethecavity(腔)model(defaulting03isUAO,canbechangedbyaddingRADIIkeywordinsectionbelowcoordinatesinthe.inpfile,.RADII=UFF,seeSCRFkeyword).
HydrogenXhas2bounds.Keepitexplicitatallpointonthe
potentialenergysurfacetogetmeaningful:
InUAOcavitymodel,spheresareplacedongroupsofatoms,withhydrogensassignedtotheheavyatom,theyareboundto.Ifassignmentfails.becauseheavyatom-Hbondiselongated),cavitybuildingfails.Possiblesolutions:
a)usecavitymodelthatalsoassignsspherestohydrogens.RADII=UFF)orb)AssignasphereexplicityonproblematicHatom(useSPHEREONH=N,seeSCRFkeyword)
ERRORMESSAGESINLOGFILES=>>PBS:
jobkilled:
walltimeNexceededlimitM
signalnumber15received.Solution:
Jobdidnotfinishwithinspecifiedwalltime.Retrieve.outand.chkfilesfromtemporaryfolder/global/work/$USER/$JOB(or$PBS_JOBID)andrestartcalculationifpossible(using.opt=restartorscf=restart).
cp:
cannotstat$:
NosuchfileordirectorySolution:
The.inpfileisnotinthedirectoryfromwherethejobwassubmitted(oritsnamewasmisspelledduringsubmission.Iferrorreads:
cp:
cannotstat$JOB.inp.inp,the.inpfilewassubmittedwithextension).
ntsnet:
unabletoscheduletheminimumNworkersSolution:
Thevalueof%NprocLinda=Ninthe.inpfileishigherthanthenumberofnodesaskedforduringsubmission.Makesurethesevaluesmatch.
Connectionrefused[...]diedwithouteversigningin
Signintimedoutafter0workerconnections.Didnotreachminimum(N),shuttingdownSolution:
Errorappearsifyourunparallelcalculationsbutdidnotaddthisfiletoyour$HOMEdirectory:
.containingonlytheline:
ssh(seealsoguidelinesforsubmission).
DensitymatrixisnotchangingbutDIISerror-Suggestedsolutions
1/
-SCF=qcwillprobablysolvetheproblem,albeitatacost
-ChangetheSCFconvergertoeitherSD,QuadraticorFermi
2/
-lowerthesymmetryofoptimizewithandoptimize
withthe"nosymm"keyword
Isolvedtheproblemusingavariationonthefirstsuggestion.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500
L1002错误贋势基组不对,换基组,或者用guess=Indo
L9999
Optimizationstopped.
--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=rel=Tolerance=
Shell67absoluteerror=Tolerance=
Shell67signederror=Tolerance=
InaccuratequadratureinCalDSu.
ErrorterminationviaLnk1ein/home/soft/g03/atMonFeb2309:
42:
552009.
Jobcputime:
0days0hours0minutesseconds.
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=
%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=allcheck
Errorininternalcoordinates
Thistopiccovershowtosolvethe"Errorininternalcoordinates"problem.
SometimesGaussianquitsattheBernyoptimizationstagewiththe"Errorininternalcoordinates"message.ThishappensasBernyoptimizationbydefaultusesredundantinternalcoordinates.Cartesiancoordsareeasytodefineandusebutcanbestronglycoupledtooneanother.Interalcoordsdescribemolecularproperties(bondlengths,angle...)naturallyandthusinvolvelesscoupling.Thereareafewtypesofredundantinternalcoordswhichcanaccelerateoptprocess.Butwhenamoleculehasflatgeometry,itcouldbehardtocalculatethereversematri