24小时热门版块排行榜

返回列表

【悬赏金币】回答本帖问题，作者我要早毕业将赠送您 5 个金币

我要早毕业

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 62.8
帖子: 18
在线: 2.7小时
虫号: 26202830
注册: 2021-04-14
专业: 燃烧学

[求助] dmo3过渡态搜索报错求指教

dmol3 反应路径过渡态搜索总报错是什么原因？求指教
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 2:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 3:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 4:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 5:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 6:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 7:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...

回复此楼

» 猜你喜欢

1楼 2024-03-06 19:54:26

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主我要早毕业的主题更新

返回列表

不应助 确定回帖应助 (注意：应助才可能被奖励，但不允许灌水，必须填写15个字符以上)

普通表情龙兔虎猫

最具人气热帖推荐 [查看全部]		作者	回/看	最后发表

[考研] 288求调剂 +14	没有答案_ 2026-04-05	14/700	2026-04-09 09:50 by 呆呆师姐
[考研] 材料类284调剂 +23	想换手机不想解� 2026-04-08	27/1350	2026-04-09 08:40 by byk122723822
[考研] 328求调剂 +17	lftmya 2026-04-07	18/900	2026-04-09 08:05 by 5268321
[考研] 085801 总分275 本科新能源求调剂 +5	bradoner 2026-04-08	6/300	2026-04-09 08:04 by Sammy2
[考研] 求调剂 +8	吃口冰激凌 2026-04-07	8/400	2026-04-09 08:03 by 5268321
[考研] 求调剂 +15	熊二想上岸 2026-04-04	15/750	2026-04-08 22:52 by 猪会飞
[考研] 软件工程求调剂22软工296分求调剂，接受跨调 +4	yangchen2017 2026-04-08	5/250	2026-04-08 21:56 by 土木硕士招生
[考研] 285求调剂 +7	恶法大二的气味� 2026-04-05	10/500	2026-04-08 14:34 by zhq0425
[考研] 280求调剂 +9	李rien 2026-04-04	9/450	2026-04-08 13:20 by lijunpoly
[考研] 调剂求助（生物与医药） +6	@6952 2026-04-06	6/300	2026-04-07 23:52 by lys0704
[考研] 080100力学316求调剂 +3	L_Hairui 2026-04-07	3/150	2026-04-07 23:26 by JourneyLucky
[考博] 博士申请 +3	IQwQl 2026-04-05	3/150	2026-04-07 20:31 by greychen00
[考研] 一志愿南科大生物学297分，求调剂推荐 +8	Y-yyusx 2026-04-06	9/450	2026-04-07 19:38 by biomichael
[考研] 277求调剂 +5	考研调剂lxh 2026-04-05	5/250	2026-04-05 19:03 by chy09050039
[考研] 0854求调剂 +4	assdll 2026-04-04	4/200	2026-04-05 09:44 by zhq0425
[考研] 323求调剂 +8	李佳乐1 2026-04-04	8/400	2026-04-04 22:26 by hemengdong
[考研] 316求调剂 +9	墨辰_Orion926 2026-04-04	9/450	2026-04-04 21:35 by lbsjt
[考研] 292求调剂 +11	2022080213 2026-04-04	13/650	2026-04-04 18:38 by macy2011
[考研] 312求调剂 +6	小小墨123 2026-04-02	7/350	2026-04-03 07:32 by jsw79
[考研] 302求调剂 +9	zyx上岸！ 2026-04-02	9/450	2026-04-02 23:07 by 马儿快快地跑