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tzyioo

新虫 (初入文坛)

应助: 2 (幼儿园)
金币: 15.4
散金: 40
红花: 1
帖子: 25
在线: 39.3小时
虫号: 2192710
注册: 2012-12-18
专业: 理论和计算化学

[求助] vasp做neb异常退出

running on 24 nodes
each image running on 3 nodes
distr:  one band on 1 nodes, 3 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  C  Fe O
01/POSCAR found :  3 types and 64 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR  C  Fe O
00/POSCAR found :  3 types and 64 ions
POSCAR found type information on POSCAR  C  Fe O
09/POSCAR found :  3 types and 64 ions
Jacobian: 33.6608717972225
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          4 )
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.420196205299E+04 0.42020E+04 -0.63057E+04  2184 0.944E+02
RMM: 2    0.179849206859E+04 -0.24035E+04 -0.28274E+04  2184 0.212E+02
RMM: 3    0.117526067105E+04 -0.62323E+03 -0.14973E+04  2184 0.177E+02
RMM: 4    0.335324828935E+03 -0.83994E+03 -0.85872E+03  2184 0.158E+02
RMM: 5 -0.156881606103E+03 -0.49221E+03 -0.44516E+03  2184 0.126E+02
RMM: 6 -0.419935685584E+03 -0.26305E+03 -0.21933E+03  2184 0.107E+02
RMM: 7 -0.520580906477E+03 -0.10065E+03 -0.84855E+02  2184 0.772E+01
RMM: 8 -0.577362067521E+03 -0.56781E+02 -0.36291E+02  2184 0.699E+01
RMM: 9 -0.618741856447E+03 -0.41380E+02 -0.36107E+02  5941 0.448E+01
RMM:  10 -0.622942145483E+03 -0.42003E+01 -0.42436E+01  5973 0.861E+00
RMM:  11 -0.623657886394E+03 -0.71574E+00 -0.45852E+00  5684 0.226E+00
RMM:  12 -0.623806954371E+03 -0.14907E+00 -0.10286E+00  5861 0.859E-01 0.484E+01
RMM:  13 -0.638996586795E+03 -0.15190E+02 -0.33130E+02  6270 0.915E+01 0.375E+01
RMM:  14 -0.573220854213E+03 0.65776E+02 -0.13773E+02  5502 0.399E+01 0.217E+01
RMM:  15 -0.573310095244E+03 -0.89241E-01 -0.88292E+01  5410 0.202E+01 0.178E+01
RMM:  16 -0.577460286196E+03 -0.41502E+01 -0.65371E+01  5372 0.100E+01 0.154E+01
RMM:  17 -0.576172384182E+03 0.12879E+01 -0.21990E+01  4812 0.103E+01 0.147E+01
RMM:  18 -0.573752099470E+03 0.24203E+01 -0.23250E+00  5044 0.385E+00 0.558E+00
RMM:  19 -0.573460994497E+03 0.29110E+00 -0.12686E+00  5245 0.150E+00 0.256E+00
RMM:  20 -0.573231599347E+03 0.22940E+00 -0.54013E-01  4388 0.246E+00 0.157E+00
RMM:  21 -0.573217510183E+03 0.14089E-01 -0.12559E-01  4924 0.536E-01 0.978E-01
RMM:  22 -0.573206430269E+03 0.11080E-01 -0.31735E-02  4743 0.432E-01 0.618E-01
RMM:  23 -0.573206709553E+03 -0.27928E-03 -0.14135E-02  4703 0.188E-01 0.600E-01
RMM:  24 -0.573211408971E+03 -0.46994E-02 -0.40361E-03  4693 0.141E-01 0.629E-01
RMM:  25 -0.573217063550E+03 -0.56546E-02 -0.81323E-03  4759 0.200E-01 0.332E-01
RMM:  26 -0.573223964237E+03 -0.69007E-02 -0.44920E-03  3941 0.124E-01 0.358E-01
RMM:  27 -0.573227108650E+03 -0.31444E-02 -0.94509E-04  3498 0.625E-02 0.316E-01
RMM:  28 -0.573231138028E+03 -0.40294E-02 -0.16149E-03  3609 0.958E-02 0.127E-01
RMM:  29 -0.573232665731E+03 -0.15277E-02 -0.29205E-04  3001 0.387E-02 0.329E-02
RMM:  30 -0.573235534968E+03 -0.28692E-02 -0.25297E-04  3080 0.314E-02 0.107E-01
RMM:  31 -0.573236868075E+03 -0.13331E-02 -0.15100E-04  2697 0.338E-02 0.361E-02
RMM:  32 -0.573237798218E+03 -0.93014E-03 -0.85327E-05  2474 0.280E-02 0.403E-02
RMM:  33 -0.573238090559E+03 -0.29234E-03 -0.37144E-05  1805 0.160E-02 0.107E-02
RMM:  34 -0.573238440119E+03 -0.34956E-03 -0.34217E-05  1879 0.144E-02 0.249E-02
RMM:  35 -0.573238533915E+03 -0.93796E-04 -0.20206E-05  1833 0.159E-02
1 F= -.57323853E+03 E0= -.57321760E+03  d E =-.573239E+03
rank 5 in job 1  io05_42494 caused collective abort of all ranks
  exit status of rank 5: return code 1
rank 4 in job 1  io05_42494 caused collective abort of all ranks
  exit status of rank 4: return code 1
接触vasp 不久第一次做neb 算完一次后就停住不算了求指点

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