分子动力学编程建模能量出现nan，总是出错

最近在编程建模的时候出现了一个bug，运行的时候能量很大

yhrun: error: cn13595: tasks 1,3,5,7,9,11,13,15,17,19,21,23: Segmentation fault
yhrun: First task exited 60s ago
yhrun: tasks 0,2,4,6,8,10,12,14,16,18,20,22: running
yhrun: tasks 1,3,5,7,9,11,13,15,17,19,21,23: exited abnormally
yhrun: Terminating job step 4215460.0
slurmd[cn13595]: *** STEP 4215460.0 KILLED AT 2020-12-05T23:02:35 WITH SIGNAL 9 ***
yhrun: Job step aborted: Waiting up to 2 seconds for job step to finish.
slurmd[cn13595]: *** STEP 4215460.0 KILLED AT 2020-12-05T23:02:35 WITH SIGNAL 9 ***
yhrun: error: cn13595: tasks 0,2,4,6,8,10,12,14,16,18,20,22: Killed

经过漫长的煎熬，我找到了原因。

模型声明原子数多于实际原子数，导致几十个原子重叠，能量爆炸！！！！！

所以建模的时候要小心小心再小心，细致细致再细致。