diff --git a/compute.py b/compute.py index 5de7913..b16911e 100644 --- a/compute.py +++ b/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), diff --git a/dynamics.py b/dynamics.py index 85e82b4..964bad9 100644 --- a/dynamics.py +++ b/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)), diff --git a/examples/case06/input/input.txt b/examples/case06/input/input.txt index ce4d38e..2452382 100644 --- a/examples/case06/input/input.txt +++ b/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