[交流] 请教如何继续中断的gamess计算

Originally posted by mchen10 at 2011-05-12 04:06:04:
要看是什么计算了。。

有些大的MP2计算 几星期不更新文件也是有的。。。

Originally posted by galaxyqtm at 2011-05-12 03:39:02:
It happens if you modify .log accidentally.
The job dies but won't quit.

To restart a job, you need to provide  parameters such as but not limited to coordinates, depends on the job

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Originally posted by zbb9356 at 2011-05-12 09:40:24:
不好意思是我没说清楚，我只是用DFT结构优化，目的是得到各原子的电荷分布。
如上面回复，除了.dat文件正常更新，其他的都好几天没更新了。
中断后继续运算，有哪些比较关键的参数需要注意，有没有例子，谢谢！