标题: Molcas出现xquit (rc = 128): _INTERNAL_ERROR_报错,求助 [打印本页] 作者Author: 小木可依 时间: 2020-11-13 15:34 标题: Molcas出现xquit (rc = 128): _INTERNAL_ERROR_报错,求助 研究C=N双键异构化，进行S0/S1 MECI圆锥交点计算 ,一直出现报错显示以下错误，请问这是什么原因导致的？怎么解决？附件是计算的输入文件和输出文件Warning: constraint 1 has a null vector, I'll fix it!
[ process 0]: xquit (rc = 128): _INTERNAL_ERROR_
Constraints are linear dependent!
Program aborted. Backtrace:
#0 0x7F85D744D697
#1 0x7F85D744EE72
#2 0x7F85D7523518
#3 0x4E8861 in xabort_
#4 0x4A0BCB in xquit_
#5 0x49D0D8 in abend_
#6 0x4EC10B in gs_
#7 0x4BE12C in con_opt_
#8 0x498C13 in update_sl__
#9 0x495C8C in update_sl_
#10 0x431BA2 in rlxctl_
#11 0x433CFC in slapaf_
--- Stop Module: slapaf at Fri Nov 13 10:34:31 2020 /rc=_RC_INTERNAL_ERROR_ ---
.########################################################.
.# Some internal inconsistency of the code was detected #.
.########################################################.