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[求助]
VASP運(yùn)算出錯(cuò)
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我用VASP運(yùn)算分子構(gòu)型,結(jié)果出現(xiàn)錯(cuò)誤,請(qǐng)大神幫忙看一下。vasp.out內(nèi)容如下: running on 12 nodes distr: one band on 1 nodes, 12 groups vasp.5.2.11 10Dec10 complex POSCAR found type information on POSCAR C Si POSCAR found : 2 types and 46 ions LDA 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) DAV: 1 0.767483003146E+03 0.76748E+03 -0.63739E+04 87840 0.102E+03 DAV: 2 -0.172322255992E+03 -0.93981E+03 -0.90127E+03113532 0.219E+02 DAV: 3 -0.291533542997E+03 -0.11921E+03 -0.11368E+03113352 0.739E+01 DAV: 4 -0.298009705960E+03 -0.64762E+01 -0.63666E+01123264 0.186E+01 DAV: 5 -0.298231263562E+03 -0.22156E+00 -0.22106E+00118896 0.314E+00 0.323E+01 DAV: 6 -0.384472756990E+03 -0.86241E+02 -0.59947E+02131916 0.445E+01 0.364E+01 DAV: 7 -0.382569362996E+03 0.19034E+01 -0.13983E+03148884 0.595E+01 0.366E+01 DAV: 8 -0.278407641613E+03 0.10416E+03 -0.67665E+02127008 0.501E+01 0.209E+01 DAV: 9 -0.268143422744E+03 0.10264E+02 -0.22030E+02115692 0.305E+01 0.158E+01 DAV: 10 -0.260609379058E+03 0.75340E+01 -0.43899E+01110232 0.132E+01 0.707E+00 DAV: 11 -0.260902669900E+03 -0.29329E+00 -0.13421E+01108276 0.611E+00 0.665E+00 DAV: 12 -0.262446345184E+03 -0.15437E+01 -0.16797E+01118332 0.535E+00 0.107E+01 DAV: 13 -0.260039597236E+03 0.24067E+01 -0.10219E+01123972 0.435E+00 0.232E+00 DAV: 14 -0.260073128111E+03 -0.33531E-01 -0.88009E-01106764 0.204E+00 0.138E+00 DAV: 15 -0.260040145997E+03 0.32982E-01 -0.49699E-01108216 0.127E+00 0.124E+00 DAV: 16 -0.260048414349E+03 -0.82684E-02 -0.37286E-01117756 0.652E-01 0.181E+00 DAV: 17 -0.260032282745E+03 0.16132E-01 -0.15360E-01126024 0.434E-01 0.122E+00 DAV: 18 -0.260022133230E+03 0.10150E-01 -0.13960E-01 99816 0.322E-01 0.343E-01 DAV: 19 -0.260025049745E+03 -0.29165E-02 -0.40661E-02113388 0.244E-01 0.433E-01 DAV: 20 -0.260023170133E+03 0.18796E-02 -0.14141E-02111096 0.153E-01 0.969E-02 DAV: 21 -0.260024246213E+03 -0.10761E-02 -0.34182E-03113340 0.891E-02 0.186E-01 DAV: 22 -0.260024817393E+03 -0.57118E-03 -0.14177E-03 87024 0.552E-02 0.109E-01 DAV: 23 -0.260026408708E+03 -0.15913E-02 -0.67147E-03 88488 0.646E-02 0.248E-01 DAV: 24 -0.260026280473E+03 0.12824E-03 -0.59323E-04 75540 0.383E-02 0.170E-01 DAV: 25 -0.260026435093E+03 -0.15462E-03 -0.45050E-04 59256 0.226E-02 0.860E-02 DAV: 26 -0.260026798611E+03 -0.36352E-03 -0.46024E-04 64164 0.246E-02 0.216E-02 DAV: 27 -0.260027218845E+03 -0.42023E-03 -0.48242E-04 61164 0.242E-02 0.821E-02 DAV: 28 -0.260027353097E+03 -0.13425E-03 -0.23281E-04 59244 0.176E-02 0.265E-02 DAV: 29 -0.260027514338E+03 -0.16124E-03 -0.92002E-05 61092 0.109E-02 0.144E-02 DAV: 30 -0.260027562177E+03 -0.47839E-04 -0.13565E-05 58560 0.678E-03 -------------------------------------------------------------------------- mpirun noticed that process rank 2 with PID 21906 on node gg1113 exited on signal 9 (Killed). -------------------------------------------------------------------------- 3 total processes killed (some possibly by mpirun during cleanup) start time Wed Nov 6 08:51:30 CST 2013 end time Wed Nov 6 23:50:45 CST 2013 在傳上輸入文件。[ 來自小組 計(jì)算材料學(xué) ] |
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