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Three-dimensional transient simulation was performed and an autoignition model was implemented to predict knock occurrence and autoignition site in a heavy-duty liquefied petroleum gas (LPG) engine. A flame area evolution (FAE) premixed combustion model was applied to simulate flame propagation. Engine experiments using a single-cylinder research engine were performed to calibrate the reduced kinetic model and to verify the result of this modeling. A pressure transducer and a head-gasket type ion-probe circuit board were installed to detect knock occurrence, flame arrival angle, and autoignition site. The simulation result shows good agreement with engine experiments. It also provides much information about in-cylinder phenomena and some ways to reduce knocking tendency. This knock simulation can be used as a development tool of engine design.