lammps分子动力学模拟，出现lost atoms问题如何处理? - 知乎
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lammps模拟过程中，最怕的是模拟过程中出错，其中，比较常见的一个错误是“lost atoms”，也就是常说的原子丢失。 正常情况下，分子动力学模拟要保证原子数目保持不变。 nve、nvt、npt系综中的“n”就是原子数目，这些系综已经明确了模拟过程中要保证原子数目“n”不变，原子数目减少则会中止 ...
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