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piaoxue001

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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！

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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1楼 2011-03-23 13:44:08

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liuqun

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小木虫: 金币+0.5, 给个红包，谢谢回帖

引用回帖:

1354741楼: Originally posted by piaoxue001 at 2012-04-27 08:38:00:
你说的没有问题，一般我把POSCAR1和POSCAR2都放在文件夹下，不过这个好像不影响。你的交上就掉下我认为主要是内存的原因，你的体系多少个原子。建议你跑一个点试一下。把错误的原因及OUTCAR输出看一下。一个点跑 ...

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

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18楼2012-04-28 20:39:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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bingmou

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★
zzy870720z(金币+1): 谢谢回复 2011-03-24 08:06:02

这个TS的计算量的确比较大，你的体系是多大的体系阿？

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2楼2011-03-23 14:12:11

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piaoxue001

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你好我的是pd19，这和固定没有关系吗？

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3楼2011-03-24 08:11:57

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lgxyz

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zzy870720z(金币+2): 谢谢指点 2011-03-24 17:25:08
piaoxue001(金币+10): 2011-04-23 15:58:52

引用回帖:

Originally posted by piaoxue001 at 2011-03-23 13:44:08:
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 ...

试着改动几个参数：
IBRION=3
POTIM=0.1
EDIFFG=-0.05
PREC=Normal

其他的不变，试试看行不行

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5楼2011-03-24 14:20:02

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