AgentServeSim: Serving-System Simulation and Policy Search for LLM Agent Programs

Large language model agents execute programs comprising multiple model turns interleaved with external tool calls. Their job completion time depends on how the serving system retains KV state across tool gaps, routes successor turns, and schedules competing programs. Most existing serving simulators operate on request streams in which arrivals are externally supplied and KV state follows request- or cache-scoped semantics. They therefore cannot jointly represent the cross-turn state and policy-dependent successor releases needed to evaluate counterfactual agent-serving trajectories. We present AgentServeSim, a simulator whose unit of execution is the agent program. A Program Control Block maintains cross-turn state, while a Program Orchestrator causally releases successor turns from simulated predecessor completions. A Retention Plane controls KV state across tool gaps, and a Dispatch Plane determines where and when each ready turn executes. We validate AgentServeSim against real vLLM deployments in 20 paired simulator--real cells spanning two GPU platforms, Llama-3.1-8B and 70B, coding and function-calling agents, and five arrival rates. Mean JCT error remains within 5.5\% on B200 and 5.2\% in the saturated RTX PRO 6000 regime. Finally, we propose LLM-driven automated agent-serving policy search using AgentServeSim as a CPU-based fitness evaluator. The resulting policies improve mean JCT over hand-written seed policies by 0.5\% for KV retention and 2.8\% for scheduling.