基于GPU的分子動(dòng)力學(xué)模擬中電荷分布算法的研究.pdf

1、遼寧師范大學(xué)碩士學(xué)位論文基于GPU的分子動(dòng)力學(xué)模擬中電荷分布算法的研究姓名：張德好申請(qǐng)學(xué)位級(jí)別：碩士專(zhuān)業(yè)：計(jì)算機(jī)系統(tǒng)結(jié)構(gòu)指導(dǎo)教師：劉青昆201204ResearchonthealgorithmofchargedistributioninmoleculardynamicssimulationsbasedonGPUAbstractBecauseofuniquehardwarearchitectureofgraphicsprocessorun

2、it(GPU)，hardwareperformanceimprovementhasbeenveryrapidGPUdemonstratesstrongperformanceinintensiveoperations，SOitgetsmoreandmoreattentioninthefieldofgeneralpurposecomputingThecomputingconceptofGPUwaspresentedintheveryearl

3、y，butithasnotbeenwidelyusedsubjecttotheprogrammingcomplexityandaccuracyissuesWiththeadventoftheCPUperformancebottlenecks，aswellasmodemGPUprogrammabilityoncontinuousimprovementtheGPUintensivecomputingcoprocessorhasbeenwid

4、elyusedMajorGPUmanufacturers，NVIDIAandAMDhavelaunchedtheirownGPGPUprogrammingmodel，andcontinuetoprovideimprovementsComputeunifieddevicearchitectureisprovidedbyNVIDIAforGPU’Sparallelgeneral—purposecomputingarchitectures，a

5、ndprovidessupportingtheuseofClanguageprogrammingmodelfordevelopedandsolvesusingtheGPUdevelopmentreqmresexcessiverelianceontheshortcomingsofthegraphicsprocessingAPI，greatlyreducesthedeveloper—orientedGPUprogrammingdifficu

6、lty，andaddssupportfordoubleprecision，providesacompleteGPUgeneralcomputingsolutionsMoleculardynamicssimulationiSakindofcomputersimulationmethodwhichapplymoleculardynamicsmethodtomicrostructureandmovementofcondensedmatterf

7、ornumericalsimulationThemathematicalmodelofthemolecularsystemiSconstructedbymoleculardynamicsandimitatesthebehaviorofamolecularsystemthroughcalculationMoleculardynamicssimulationdependsonlarge—scalehighdensitycalculation

8、inmanyways，andhavestrongdemandonhi曲performancecomputingabilityCombiningCUDAwithmoleculardynamicssimulationhasextensivepracticalsignificance，makinguseoftheGPUtospeedupthechargedistributioncalculationIntheAtombondElectrone

9、gativityEqualizationMethod也eABEEM67cModelputsforwardthenewmoleculardynamicssimulationofchargedistributioncalculationmethodbasedondensityfunctionaltheoryandthenegativeequilibriumtheoryThismodelimprovestheatom—centeredfixe

10、dchargemodelandhasfullconsiderationtotheexistenceofthechemicalbondsinthemoleculestheapplicationofthemodelinthechemicalmacromoleculesandbiologicalmolecularsystemhasgoodprecisionandcausessomeattentionitseffectalsogotthegen