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

2026-06-12 06:47:17 +08:00
parent 9d1f84d2bf
commit 0c332b7dfc
3 changed files with 3 additions and 1 deletions
@@ -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),