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nehcevol

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注册: 2011-06-09
专业: 基础物理学

[求助] 求助VASP能带计算的中断原因

我用的两个节点并行计算。发现算能带结构时，到最后一步总是出错，是否是因为最后写入波函数需要大内存，导致退出呢？

具体log如下所示：

CODE:

 running on    8 nodes

 distr:  one band on    1 nodes,    8 groups

 vasp.5.2.11 18Jan11 complex 

 POSCAR found type information on POSCAR  N  O  Ti  Ag

 POSCAR found :  4 types and      88 ions

 LDA part: xc-table for Pade appr. of Perdew

 found WAVECAR, reading the header

  number of k-points has changed, file:     8 present:    77

  trying to continue reading WAVECAR, but it might fail

 WARNING: stress and forces are not correct

 POSCAR, INCAR and KPOINTS ok, starting setup

 WARNING: small aliasing (wrap around) errors must be expected

 FFT: planning ...(           1 )

 reading WAVECAR

 the WAVECAR file was read sucessfully

 charge-density read from file: LTO                                     

 entering main loop

       N       E                     dE             d eps       ncg     rms          rms(c)

DAV:   1    -0.593023659711E+03   -0.59302E+03   -0.34000E+03 84456   0.150E+02

DAV:   2    -0.696176042859E+03   -0.10315E+03   -0.10271E+03121096   0.732E+01

DAV:   3    -0.707549339083E+03   -0.11373E+02   -0.11351E+02130512   0.290E+01

DAV:   4    -0.709405593808E+03   -0.18563E+01   -0.18554E+01129992   0.110E+01

DAV:   5    -0.709801950045E+03   -0.39636E+00   -0.39623E+00130392   0.527E+00

DAV:   6    -0.709899073522E+03   -0.97123E-01   -0.97112E-01129904   0.229E+00

DAV:   7    -0.709923702852E+03   -0.24629E-01   -0.24627E-01129744   0.130E+00

DAV:   8    -0.709930226273E+03   -0.65234E-02   -0.65231E-02128248   0.553E-01

DAV:   9    -0.709931959331E+03   -0.17331E-02   -0.17330E-02121408   0.331E-01

DAV:  10    -0.709932424620E+03   -0.46529E-03   -0.46528E-03108832   0.144E-01

DAV:  11    -0.709932538124E+03   -0.11350E-03   -0.11350E-03 80032   0.920E-02

DAV:  12    -0.709932563609E+03   -0.25485E-04   -0.25484E-04 58808   0.535E-02

rank 4 in job 3  dock14_43359   caused collective abort of all ranks

  exit status of rank 4: killed by signal 9 

rank 0 in job 3  dock14_43359   caused collective abort of all ranks

  exit status of rank 0: killed by signal 9

而在OUTCAR的结尾，则可以看到如下信息

CODE:

    441      11.5540      0.00000

    442      11.5669      0.00000

    443      11.5885      0.00000

    444      11.6014      0.00000

    445      11.6189      0.00000

    446      11.6371      0.00000

    447      11.6554      0.00000

    448      11.7255      0.00000

--------------------------------------------------------------------------------------------------------

 soft charge-density along one line, spin component           1

         0         1         2         3         4         5         6         7         8         9

 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1

 12.429   0.016   0.000   0.000   0.000   0.000   0.000   0.000

  0.016   0.002   0.000   0.000   0.000   0.000   0.000   0.000

  0.000   0.000  -5.870   0.004   0.000   0.251   0.001   0.000

  0.000   0.000   0.004  -5.850   0.001   0.001   0.255   0.000

  0.000   0.000   0.000   0.001  -5.870   0.000   0.000   0.250

  0.000   0.000   0.251   0.001   0.000   0.953   0.000   0.000

  0.000   0.000   0.001   0.255   0.000   0.000   0.953   0.000

  0.000   0.000   0.000   0.000   0.250   0.000   0.000   0.953

 total augmentation occupancy for first ion, spin component:           1

  2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000

  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000

  0.000   0.000   1.000   0.000   0.000   0.000   0.000   0.000

  0.000   0.000   0.000   1.000   0.000   0.000   0.000   0.000

  0.000   0.000   0.000   0.000   1.000   0.000   0.000   0.000

  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000

  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000

  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000

------------------------ aborting loop because EDIFF is reached ----------------------------------------

[ Last edited by nehcevol on 2013-1-26 at 13:21 ]

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1楼 2013-01-26 13:19:44

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

99098585

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虫号: 1189697
注册: 2011-01-14
性别: GG
专业: 凝聚态物性 II ：电子结构

我也遇到类似情况，发现服务器内存没有用到多少？是不是并行环境有问题？谢谢！

DA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
WAVECAR not read
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
rank 14 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 14: killed by signal 9
rank 12 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 12: killed by signal 9
rank 35 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 35: killed by signal 9
rank 29 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 29: killed by signal 9
rank 28 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 28: killed by signal 9
rank 27 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 27: killed by signal 9
rank 26 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 26: killed by signal 9
rank 25 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 25: killed by signal 11
rank 24 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 24: killed by signal 11
rank 47 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 47: killed by signal 11
rank 46 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 46: killed by signal 9
rank 45 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 45: killed by signal 9
rank 38 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 38: killed by signal 9
rank 37 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 37: killed by signal 9
rank 36 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 36: killed by signal 11
rank 11 in job 1  node1_56151 caused collective abort of all ranks
  exit status of rank 11: killed by signal 9

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4楼2013-01-28 23:45:25

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