求助：处理Lammps弛豫过程分解问题

啊嘞嘞

想通过lammps模拟水对呋喃热解的影响，基于下述方法解决了纯呋喃体系弛豫分解的问题，当在呋喃体系中加入水分子后，通过该方法进行弛豫，体系分子发生了分解。烦请各位老师帮忙看看是哪里出了问题，感谢！

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