feat: display.txt 新增 dynamic_steps 头字段记录实际计算步数

compute.py

@@ -1444,6 +1444,7 @@ def run_simulation(save_trajectory=0):
         np.array(ATOM_IDS), record_steps, n_atoms,
         header_fields={"DT": str(DT), "NSTEP": str(NSTEP), "method": str(METHOD),
                        "warmup_steps": str(warmup_steps or 0),
+                       "dynamic_steps": str(record_steps),
                        "X_MAX": str(X_MAX), "X_MIN": str(X_MIN),
                        "Y_MAX": str(Y_MAX), "Y_MIN": str(Y_MIN),
                        "Z_MAX": str(Z_MAX), "Z_MIN": str(Z_MIN),

dynamics.py

@@ -227,6 +227,7 @@ def run_case(config_path, runtime_base, input_dir="input", output_dir="output",
             # 构建 header_fields
             hf = {"DT": str(DT), "NSTEP": str(NSTEP), "method": str(data.get("method", "")),
                   "warmup_steps": str(data.get("warmup_steps", 0)),
+                  "dynamic_steps": str(record_steps),
                   "X_MAX": str(data.get("X_MAX", 10)), "X_MIN": str(data.get("X_MIN", -10)),
                   "Y_MAX": str(data.get("Y_MAX", 10)), "Y_MIN": str(data.get("Y_MIN", -10)),
                   "Z_MAX": str(data.get("Z_MAX", 10)), "Z_MIN": str(data.get("Z_MIN", -10)),

examples/case06/input/input.txt

@@ -66,7 +66,7 @@ warmup_steps: 0           # 默认 0（立即开始记录）
 
 # 总模拟时间（秒），程序自动计算 NT = T_total / DT
 # 如果同时指定了 NT，以 NT 为准
-T_total:  50.0
+T_total:  20.0
 
 # 抽帧间隔（每 NSTEP 步取一帧用于动画）
 NSTEP: 100