MPICH并行集群系統(tǒng)的建立及其在大規(guī)模計算化學(xué)中的應(yīng)用研究.pdf

1、重慶大學(xué)碩士學(xué)位論文MPICH并行集群系統(tǒng)的建立及其在大規(guī)模計算化學(xué)中的應(yīng)用研究姓名：李佳申請學(xué)位級別：碩士專業(yè)：應(yīng)用化學(xué)指導(dǎo)教師：劉信安20040501重慶人學(xué)碩學(xué)位論文英文摘要ABSTRACTWithcomputationbecomingmoreandmorecomplex，somerapidgrowthofthelargescaleinthefieldssuchas：moleculedesigning，moleculetracke

2、nergy，chemicalprocesssimulation，optimizationandenvironmentalsciencewereappearedForsuchtremendouscalculationtasks，asinglecomputerisnotabletocompletethesecomputationsobviously：oneisthelimitedcapabilityofsingleprocessor；the

3、otheristhosespecialexpensiveparallelcomputersaretooexpensiveandformerlyresourcehavetobeabandoned，whichiswasteTherefore，itisnecessaryandrealisticmeaningforustodevelopaneffectiveparallelcalculatingtechnology，platformandrea

4、lizingmethodfordifferentresearchers，atthesametimewecanusepresentcomputersoftwareandhardwareresourcesfullyThispapersupportedbynationalnaturalsciencefundofChina，andwehaveconstructaparallelPCclusterbasedsystemwith28computer

5、s；alsocanextendingmorecomputernodeseasilyWeusemessagepassinginterface(MPI)asamethodtoprogramparallelsoftware，thenMPICHhasbeeninstalledanduseClanguetocallMPIfunctionwarehouseFinally，wehavemadeandrealizedparalleliterativea

6、rithmeticmatrixoftwodimensionalandtopologicalarithmetic，three—dimensionaltopologicalarithmetic，moleculedynamicssimulationandthreedimensionalgraphicsprocessingparallelprogramsOnthisbasis，wehavehandledNETRemotingtechnology

7、tealizedistributedcomputingwithdifferentnetworksectioninordertointerconnectisomerousnetworkandrealizelargescaleenvironmentpollutionforecastingmodelWecarriedoutalotoftests，modificationsandmeasurementsonparallelPCclusterba

8、sedsystemconstructandcomputationalchemistriesparallelarithmeticDuringconcludingandsummarizingtheresearchfruitsalotofusageideasandmethodswerefinished，inordertodifferentspecialresearcherprogramapplicationsoftwarebymodifyin