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[交流]
【求助】用vasp跑TS的设置，大家看看有什么问题吗？跑了五天了，没结束！着急！
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SYSTEM=#### ENCUT=400 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.1 NSW=500 IBRION=1 EDIFFG=-0.02 ALGO=Fast POTIM=0.015 IMAGES=1 SPRING=-5 LCLIMB=.TRUE LWAVE=FALSE LCHARG=FALSE PREC=Accurate 只设置了一个image，用8个核跑得，而且设置T T T的就设置了三个原子，本来想着应该很快能跑完，没想到超出我的意料，希望高手指点一下。谢谢. |
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2楼2011-03-23 14:12:11
3楼2011-03-24 08:11:57
5楼2011-03-24 14:20:02
6楼2011-03-24 16:26:46
7楼2011-04-02 08:47:52
8楼2011-04-02 10:23:33
9楼2011-04-02 11:29:20
10楼2011-04-02 11:49:55
11楼2011-04-02 13:33:05
12楼2011-04-02 13:55:34
13楼2011-04-11 16:31:37
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您好 请问先 粗精度得到TS，然后对过渡态进行和初始物同等水平的经优化，可行吗？？ l另外有一个问题很是困扰我：设置了EDIFFG，Ionic relaxation EDIFFG = -.5E-01 stopping-criterion for IOM NSW = 500 number of steps for IOM。而OUTCAR中的TOTAL FORCA原子上的力却在设置的标准之上。 但是最后显示reached required accuracy - stopping structural energy minimisation 另外NSW 106 F= -.83899237E+02 E0= -.83742731E+02 d E =0.108469E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.79906 13.59032 12.71903 0.094842 0.039910 0.071295 9.62675 13.86415 12.73074 -0.108965 -0.008318 0.089108 请问你知道这是什么地方的问题吗？ |
14楼2011-04-23 16:07:37
15楼2011-04-25 11:26:58
16楼2012-04-26 19:06:23
17楼2012-04-27 08:38:00
★
小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
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18个原子 running on 6 nodes each image running on 1 nodes distr: one band on 1 nodes, 1 groups forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory vasp.5.2.2 15Apr09 complex forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (29): file not found, unit 8, file /scratch/lq/1/01/OUTCAR Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BDA7 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/05/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/03/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/06/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/04/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/02/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown rank 4 in job 1 c2_51396 caused collective abort of all ranks exit status of rank 4: return code 29 rank 3 in job 1 c2_51396 caused collective abort of all ranks exit status of rank 3: return code 29 rank 2 in job 1 c2_51396 caused collective abort of all ranks exit status of rank 2: return code 29 rank 0 in job 1 c2_51396 caused collective abort of all ranks exit status of rank 0: return code 29 出错信息 没有OUTCAR输出 |
18楼2012-04-28 20:39:17
19楼2012-04-29 11:26:17
简单回复
k-li4楼
2011-03-24 08:58
回复
piaoxue001(金币+1): 2011-04-26 08:15:47
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