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AUTODOCK_CSF4OpalServiceu
YuanLuo SchoolofInformaticsandComputing,IndianaUniversity NationalBiomedicalComputationResource CenterforResearchinBiologicalSystems UniversityofCalifornia,SanDiego yuanluo@indiana.edu,yuanluo@ucsd.edu http://www.cs.indiana.edu/~yuanluo
Input:Procedure:
Output:
_
OutputURLoAutoDocNCILi Downloadinputfiles DataStagein AutodockExecution DataStageout URLtoalltheoutputfiles
raryScreening
AutoDock NCILibraryScreening htt : kr tonite.nbcr.net o al2 dashboard AUTODOCK_CSF4 ttp: m rume.n cr.net opa as oar
BasicInput: 1)SchedulertobeusedCSF 2)URLfromwheretheautogrid fileswillbedownloadedSam leURL:tonite.nbcr.net/a 1245867437585htt ://kr 3)UploadyourTemplateDPF 4)Existinglibrarytobeusedforscreening
Output:AURL,SampleURL:http://kryptonite.nbcr.net/app1249427937408
#TemplateDPFfile ga_num_evals50000 _ _ga_run10
#maximumnumberofenergyevaluations #dothismanyhybridGALSruns
_
Input: SampleURL:http://kryptonite.nbcr.net/app1249427937408 Output: AURLofoutputfiles.
JobStatusCheck: {$OutputURL}/stdout.txt DetailedJobStatus
.
.
ttp: rypton te.n cr.net appServicelocation:https://rocks32.sdsc.edu:8443/wsrf/services/metascheduler/JobServiceCreateandSubmitArrayJobSuccessfully:000001,JobCount:6QueryJobStatusBycsfjobstatus000001[FriJul3118:06:11PDT2009]CheckJobStatus:JobID=000001[FriJul3118:06:11PDT2009]JobStatus:Pending[FriJul3118:06:16PDT2009]JobStatus:Created[FriJul3118:07:21PDT2009]JobStatus:Created[FriJul3118:08:27PDT2009]JobStatus:Forwarded[FriJul3118:09:31PDT2009]NumberofPDone:6,outofTotalNumber:6[FriJul3118:09:31PDT2009]JobStatus:PDone[FriJul3118:10:31PDT2009]JobStatus:PDone[FriJul3118:10:31PDT2009]JobSuccessfullyCompleted.Detailedinformationcanberetrievedfromautodock1249088760735029000/csf.statusfile.
.
rray o :getStatus()=>ArrayJobName:000001User:nbcruserRSL:&(directory="autodock_csf/autodock1249088760735029000")(arguments="p""@A.dpf""l""outlog@A.dlg")(executable="autodock4")(stderr="vs.error.@A")(stdout="vs.output.@A")ArrayBegin:1|ArrayEnd:6SubmissionTime:18:06:09ActiveSubJobInformation:.1PRAGMA52FORK18:06:38PDone18:08:132PRAGMA153SGE18:06:46PDone18:07:423SakuraSGE18:07:12PDone18:08:234YukiSGE18:07:18PDone18:08:265PRAGMA153SGE18:07:26PDone18:08:296SakuraSGE18:07:49PDone18:08:39