| 查看: 1249 | 回复: 7 | ||
[求助]
NAMD问题 已有1人参与
|
|
NAMD在生成日志文件的时候出现如下错误，怎么解决啊？本人是新手，照着教程做的，望高手指教，感激不尽！ TCL: Running for 2500 steps ERROR: Constraint failure in RATTLE algorithm for atom 702! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 26! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 530! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 1342! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 1257! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 372! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 712! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 5! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 52! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 4926! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 1306! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 4311! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 5406! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 5372! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 2186! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 2272! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 5457! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 3748! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 2777! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 2462! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 3037! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 2957! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 3370! ERROR: Constraint failure; simulation has become unstable. ERROR: Exiting prematurely; see error messages above. ==================================================== WallClock: 79.281998 CPUTime: 79.280998 Memory: 89.121094 MB Program finished. |
回复此楼» 猜你喜欢
建环，能源，土木老师路过看一看！！！
已经有5人回复
-
一志愿华东理工大学，080500学硕，317分，求调剂
已经有15人回复
-
初试成绩337找调剂
已经有3人回复
-
材料专硕 调剂
已经有5人回复
-
求材料调剂，一志愿郑州大学289分
已经有13人回复
-
320求调剂
已经有3人回复
-
一志愿0817化学工程与技术，求调剂
已经有12人回复
-
土木水利328分求调剂
已经有6人回复
-
数一英一285求调剂
已经有7人回复
-
333求调剂
已经有6人回复
2楼2014-04-24 10:40:59
niuyuzhen110
新虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 216.5
- 散金: 100
- 帖子: 37
- 在线: 51.3小时
- 虫号: 1885229
- 注册: 2012-07-09
- 专业: 化学计量学与化学信息学
3楼2014-04-24 11:14:11
4楼2014-04-24 18:00:51
5楼2014-04-24 18:57:01
6楼2014-04-25 08:58:03
7楼2014-04-25 09:05:47
8楼2014-04-25 15:38:50
