AutoJIT-gRASPA

Automated GPU optimization for gRASPA Monte Carlo molecular simulator. Given a test case (simulation.input + force field + CIF), runs a 3-phase pipeline that produces a specialized, optimized binary with bit-for-bit identical results. Phase 1 removes dead code deterministically, Phase 2 proposes CUDA kernel optimizations one at a time, Phase 3 tackles structural multi-file changes. All changes are gated by an automated correctness checker. Use when a user asks to "optimize gRASPA", "speed up this simulation", or provides a gRASPA test case and wants better performance.