npt出现报错键相互作用不能计算，是什么原因呢？

pengliyuan

用48核计算，em后进行npt(300K 1bar)，体系分子成团报错
Fatal error:
2 particles communicated to PME rank 25 are more than 2/3 times the cut-off
out of the domain decomposition cell of their charge group in dimension x.
This usually means that your system is not well equilibrated.


因此，更改npt(300K  100bar）重新NPT，盒子里面的成团分子得到分散，但是出现新的报错信息
Fatal error:
1 of the 4785609 bonded interactions could not be calculated because some
atoms involved moved further apart than the multi-body cut-off distance
(1.06386 nm) or the two-body cut-off distance (1.6 nm), see option -rdd, for
pairs and tabulated bonds also see option -ddcheck


多次进行修改参数，不知道到底哪里出现了问题，望大佬告知