From 0c332b7dfc7f5a72ee06f6f5ee5f8d5289eeb081 Mon Sep 17 00:00:00 2001 From: Ying-Li Niu <64801511@qq.com> Date: Fri, 12 Jun 2026 06:47:17 +0800 Subject: [PATCH] =?UTF-8?q?feat:=20display.txt=20=E6=96=B0=E5=A2=9E=20dyna?= =?UTF-8?q?mic=5Fsteps=20=E5=A4=B4=E5=AD=97=E6=AE=B5=E8=AE=B0=E5=BD=95?= =?UTF-8?q?=E5=AE=9E=E9=99=85=E8=AE=A1=E7=AE=97=E6=AD=A5=E6=95=B0?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- compute.py | 1 + dynamics.py | 1 + examples/case06/input/input.txt | 2 +- 3 files changed, 3 insertions(+), 1 deletion(-) 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