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ice_rain铁杆木虫 (正式写手)
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[交流]
【求助】关于akmc 脚本的使用问题
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用vasp 进行MC模拟， 用到的重新编译的vasp 和akmc 脚本，都可以从网站上下到，http://theory.cm.utexas.edu/vtsttools/downloads/。 照着他们提供的例子做test， 就是不行，只能完成结构的优化，显示的信息如下： Read config file: =========================================================== MaxJobs = 10, SearchesAlgo = dimer. Assuming a prefactor of 1.0e12/s (skip calculation). Using kdbquery results, if they exist. Reading old job information: Found 0 running jobs. Read state pool information: No old states available. =========================================================== Number of states: 0. Reading akmc.dat: NONE. It hasn't started yet Initialize the first configuration ... There is one initial min and no states. Check the minimization status. Warning from SubmitJobs: in min, just tried to submit a job in min, but it failed. Better check it(marked as 2bsubmitted) =========================================================== This aKMC simulation is at step 0. =========================================================== 给个好的建议吧。谢谢 |
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ice_rain
铁杆木虫 (正式写手)
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2楼2009-09-29 08:49:36
ice_rain
铁杆木虫 (正式写手)
- 应助: 34 (小学生)
- 贵宾: 0.871
- 金币: 5590.5
- 散金: 60
- 红花: 6
- 帖子: 848
- 在线: 963.6小时
- 虫号: 283377
- 注册: 2006-10-08
- 专业: 凝聚态物性 II ：电子结构
3楼2009-10-07 21:00:17