报错界面如图所示。
错误语句：ERROR on proc 0: Shake atoms 265 266 267 missing on proc 0 at step 11 (../fix_shake.cpp:546)
在手册里面查到的解释：The 3 atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means an atom has moved too far.以及在lammps邮件系统查到的可能错误是：
a) you did the unoverlapping procedure properly and successfully
b) you properly addressed the extreme high potential energy and pressure and abnormal density (which are most likely connected)
c) that your force field parameter assignment and topology data is accurate and consistent
d) that your simulation parameters are suitable for the system that you want to simulate.
目前已经用之前建模得到的data文件验证了in文件没有问题。应该是data文件的问题，但是不知道从何下手。还希望有大佬帮忙解答一下。
p.s. data文件是自己建模生成的1000个水分子+石墨烯底面；先用了packmol构建初步结构然后用vmd的tcl脚本添加了键角信息。附上了tcl脚本及截图 (, 下载次数 Times of downloads: 23)
。