计算化学公社

标题: Molcas优化能级时，出现以下情况rc= _CONTINUE_LOOP_ 这种错误 [打印本页]

作者
Author: heyang242930 时间: 2020-10-20 09:10
标题: Molcas优化能级时，出现以下情况rc= _CONTINUE_LOOP_ 这种错误
Stop Module:  slapaf at Tue Oct 20 08:36:33 2020 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Tue Oct 20 08:36:34 2020 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 25 minutes and 5 seconds
--- Start Module: auto at Tue Oct 20 08:36:34 2020
***
--- Start Module: seward at Tue Oct 20 08:36:34 2020
--- Stop Module:  seward at Tue Oct 20 08:37:10 2020 /rc=0 ---
--- Module seward spent 36 seconds
***
--- Start Module: rasscf at Tue Oct 20 08:37:13 2020
--- Stop Module:  rasscf at Tue Oct 20 08:42:53 2020 /rc=0 ---
--- Module rasscf spent 5 minutes and 40 seconds
***
--- Start Module: alaska at Tue Oct 20 08:42:58 2020
--- Stop Module:  alaska at Tue Oct 20 08:42:58 2020 /rc= _INVOKED_OTHER_MODULE_ ---
***
--- Start Module: mclr at Tue Oct 20 08:42:58 2020

  Reordering of the Cholesky vectors to full storage.
  Elapsed time for the reordering section: 0.400000000000000
  CPU time for the reordering section: 0.400000000000000

TIMING INFORMATION: CPU(s)  %CPU  Elapsed(s)
Transformation       22.22  98.3    22.61
Generation          343.80  98.4    349.56
TOTAL                366.42  98.2    373.15

Warning  perturbation number                   1  will diverge
--- Stop Module:  mclr at Tue Oct 20 08:50:54 2020 /rc=0 ---
--- Module mclr spent 7 minutes and 56 seconds
***
--- Start Module: alaska at Tue Oct 20 08:51:02 2020
接触量子化学不久，望各位大佬帮忙看看解决哈。log文件因太大无法上传

欢迎光临计算化学公社 (http://bbs.keinsci.com/)