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jiangjiali新虫 (小有名气)
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[求助]
NEB计算过程中老是在算了30步后死掉是什么原因，请大家帮帮忙，谢谢
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在开始时可以计算，只是算到中间就死掉不知道什么原因，最后出现说１个ｎｏｄｅ是ｈａｎｇｕｐ，请帮忙解释一下。我也将我的ＩＮＣＡＲ贴出来，大家帮忙看看是什么地方设置的不对。 vasp.5.2.12 11Nov11 complex 01/POSCAR found : 4 types and 144 ions LDA part: xc-table for Pade appr. of Perdew 00/POSCAR found : 4 types and 144 ions 06/POSCAR found : 4 types and 144 ions Jacobian: 32.1978399130588 POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 11 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.586726672146E+03 0.58673E+03 -0.52463E+04 348 0.689E+02 DAV: 2 -0.356186517912E+03 -0.94291E+03 -0.88876E+03 426 0.149E+02 DAV: 3 -0.494518425954E+03 -0.13833E+03 -0.13702E+03 416 0.609E+01 DAV: 4 -0.500995185407E+03 -0.64768E+01 -0.64523E+01 528 0.138E+01 DAV: 5 -0.501367560301E+03 -0.37237E+00 -0.37205E+00 608 0.403E+00 0.325E+01 RMM: 6 -0.475002418482E+03 0.26365E+02 -0.14891E+01 372 0.586E+00 0.171E+01 RMM: 7 -0.464336001229E+03 0.10666E+02 -0.29908E+01 438 0.104E+01 0.242E+00 RMM: 8 -0.464429097166E+03 -0.93096E-01 -0.12369E+00 415 0.296E+00 0.830E-01 RMM: 9 -0.464431210146E+03 -0.21130E-02 -0.34176E-01 411 0.142E+00 0.360E-01 RMM: 10 -0.464425791388E+03 0.54188E-02 -0.86043E-02 426 0.780E-01 0.223E-01 RMM: 11 -0.464424563307E+03 0.12281E-02 -0.17355E-02 454 0.253E-01 0.117E-01 RMM: 12 -0.464429865706E+03 -0.53024E-02 -0.11316E-02 430 0.153E-01 0.805E-02 RMM: 13 -0.464433177868E+03 -0.33122E-02 -0.17251E-03 439 0.110E-01 0.704E-02 RMM: 14 -0.464432331790E+03 0.84608E-03 -0.70113E-03 431 0.999E-02 0.879E-02 RMM: 15 -0.464433086786E+03 -0.75500E-03 -0.18737E-03 431 0.856E-02 0.966E-02 RMM: 16 -0.464434260635E+03 -0.11738E-02 -0.71530E-04 423 0.517E-02 0.487E-02 RMM: 17 -0.464434986556E+03 -0.72592E-03 -0.20396E-04 385 0.304E-02 0.328E-02 RMM: 18 -0.464436805975E+03 -0.18194E-02 -0.31527E-04 388 0.283E-02 0.209E-02 RMM: 19 -0.464436989537E+03 -0.18356E-03 -0.61002E-05 312 0.275E-02 0.164E-02 RMM: 20 -0.464437265095E+03 -0.27556E-03 -0.24964E-04 392 0.209E-02 0.390E-03 RMM: 21 -0.464437330529E+03 -0.65434E-04 -0.37541E-05 300 0.196E-02 0.282E-03 RMM: 22 -0.464437345049E+03 -0.14520E-04 -0.11217E-05 259 0.984E-03 0.164E-03 RMM: 23 -0.464437364445E+03 -0.19396E-04 -0.11667E-05 256 0.582E-03 0.157E-03 RMM: 24 -0.464437373856E+03 -0.94108E-05 -0.44964E-06 250 0.539E-03 1 F= -.46443737E+03 E0= -.46443737E+03 d E =-.464437E+03 quench: g(F)= 0.000E+00 g(S)= 0.000E+00 dE (1.order)= 0.000E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.464516654047E+03 -0.79290E-01 -0.23648E-01 440 0.912E-01 0.132E-01 RMM: 2 -0.464517088130E+03 -0.43408E-03 -0.99370E-03 437 0.201E-01 0.917E-02 RMM: 3 -0.464516871698E+03 0.21643E-03 -0.58098E-04 385 0.400E-02 0.443E-02 RMM: 4 -0.464516834040E+03 0.37658E-04 -0.16763E-04 362 0.344E-02 0.826E-03 RMM: 5 -0.464516836660E+03 -0.26202E-05 -0.34333E-05 277 0.199E-02 -------------------------------------------------------------------------- mpirun noticed that process rank 3 with PID 15686 on node buct3 exited on signal 1 (Hangup). system = NaAlH4 ISTART = 0 ICHARG = 2 INIWAV = 1 ENCUT = 400 PREC = HIGH EDIFF = 1E-05 EDIFFG = -0.01 ISMEAR= 0; SIGMA= 0.1 ALGO=FAST GGA=PE NSW= 1000 IBRION = 3 POTIM = 0.0 IOPT = 3 LREAL = Auto LPLANE = .TRUE. IDIPOL = 3 LDIPOL = .TRUE. SPRING = -5 IMAGES = 5 ICHAIN = 0 LCLIMB = .TRUE. |
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