CASTEP最常出错原因及解决方法

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1、CASTEPErroraborthandlingAnabnormalorprematureexitfromaCASTEPruncanhavethreecauses.1.CASTEPhasdetectedanerrorofsomekindandchosentoperformacontrolledabortoftherun.Thismayoccurif1.Thereisasyntaxorothererrorinyourinputfiles2.someconditionhasoccurredduringtherunwhichpreventsitfromcontinuing.Thi

2、smightbeacheckonthevalidityofthephysicsassumptionsoracomputationalconstraint.c)3.CASTEPhasrequestedanactionoftheoperatingsystem(viatheFortranrun-timelibrary)whichhasreturnedafailurestatustoCASTEP2.TheoperatingsystemhaschosentoterminatetheCASTEPrunandkilledit.Inabatchsystemthismaybebecausei

3、texceededsomesystemresourceorqueuecputimelimit.3.ThereisabuginCASTEPandtheprocess,oroneoftheparallelprocesseshasterminatedwitha"segmentationviolation"or"buserror"signal(UNIXandLinux)or"accessviolation"(windows).Whentryingtounderstandthecauseoftheerroritisimportanttoworkoutwhichoftheaboveth

4、reecaseshasoccurred.Incase(1)CASTEPalwayswritesa(hopefully)explanatoryerrormessageintooneofitsstderrfiles.Thehavenamesoftheform.nnnn.errwhereistherootnameofyourcasteprun,andnnnnisa4-digitintegershowingwhichparallelprocessissuedtheerrormessage(always0001foraserialrun).Th

5、eyaredeletedonanormalend-of-runexit.IfanyofthesefilescontainsaninformationalmessagethatprovesthatCASTEPchoseacontrolledabort.Ifontheotherhandallofthe.nnnn.errfilesareemptythatprovesthattherunningCASTEPprocesseswerekilledexternally,eitherbecauseofanoperatingsystemaction(case2)orab

6、ug(case3).Furtherdiagnosis:Cases(2)and(3)Tounderstandthesecasesyoushouldlookatthelogfileswrittenbythebatchjobmanager(ifyouareusingone)whichshouldcontainsomeinformationonthereasonforabortingtherun.Thesecansometimesbeverboseandcryptic;itisusuallybesttostudytheoutputlogsofasuccessfulrunandtol

7、ookfordifferences.Youmaywellhavetoaskyoursystemsstafftointerprettheseforyou.Afurtherindicationofanexternalabortisthepresenceof"core"files,whicharedumpedonasignal.Thesecansometimesbeusefultoaguruinfurtherdiagnosisofabug.RunningoutofmemoryThisissuchacommonerrorw