 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 10 | 1/1 | 返回列表 |
| 查看: 2094 | 回復(fù): 9 | ||
bird007榮譽(yù)版主 (職業(yè)作家)
踩單車的季節(jié)
|
[求助]
vasp 運行問題，結(jié)果比較亂 已有1人參與
|
|
剛編譯了VASP5.3.3，直接vasp運算，結(jié)果正常 用pbs腳本提交作業(yè)運算，得到的結(jié)果比較亂，而以前的vasp不會出現(xiàn)這樣的問題。 請高手幫忙！��！ 具體結(jié)果如下： ---------------------------------------------------------------------------------- vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions POSCAR found type information on POSCAR H Si POSCAR found : 2 types and 18 ions LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read entering main loop entering main loop N E dE d eps ncg rms rms(c) N E dE d eps ncg rms rms(c) POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) entering main loop N E dE d eps ncg rms rms(c) POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read POSCAR, INCAR and KPOINTS ok, starting setup DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) POSCAR, INCAR and KPOINTS ok, starting setup POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... POSCAR, INCAR and KPOINTS ok, starting setup WAVECAR not read WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read POSCAR, INCAR and KPOINTS ok, starting setup DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 entering main loop N E dE d eps ncg rms rms(c) entering main loop entering main loop N E dE d eps ncg rms rms(c) N E dE d eps ncg rms rms(c) DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 entering main loop N E dE d eps ncg rms rms(c) entering main loop entering main loop N E dE d eps ncg rms rms(c) N E dE d eps ncg rms rms(c) entering main loop N E dE d eps ncg rms rms(c) DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 1 0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 bond charge predicted RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02 N E dE d eps ncg rms rms(c) RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 bond charge predicted DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 N E dE d eps ncg rms rms(c) RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 RMM: 12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02 bond charge predicted RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 N E dE d eps ncg rms rms(c) RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 bond charge predicted 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 N E dE d eps ncg rms rms(c) bond charge predicted 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 bond charge predicted N E dE d eps ncg rms rms(c) N E dE d eps ncg rms rms(c) RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 RMM: 13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 bond charge predicted RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 N E dE d eps ncg rms rms(c) 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 bond charge predicted DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 N E dE d eps ncg rms rms(c) 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 bond charge predicted N E dE d eps ncg rms rms(c) 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 bond charge predicted RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 N E dE d eps ncg rms rms(c) 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 bond charge predicted 1 F= -.75377621E+02 E0= -.75377621E+02 d E =-.753776E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.771E-02 bond charge predicted N E dE d eps ncg rms rms(c) RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 N E dE d eps ncg rms rms(c) RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02 RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation 2 F= -.75383203E+02 E0= -.75383202E+02 d E =-.558185E-02 trial-energy change: -0.005582 1 .order -0.003605 -0.007715 0.000504 step: 0.9387(harm= 0.9387) dis= 0.00609 next Energy= -75.381242 (dE=-0.362E-02) reached required accuracy - stopping structural energy minimisation |
回復(fù)此樓» 猜你喜歡
085600材料與化工 求調(diào)劑
已經(jīng)有16人回復(fù)
-
317求調(diào)劑
已經(jīng)有6人回復(fù)
-
304求調(diào)劑
已經(jīng)有4人回復(fù)
-
085700資源與環(huán)境308求調(diào)劑
已經(jīng)有7人回復(fù)
-
265求調(diào)劑
已經(jīng)有5人回復(fù)
-
279分求調(diào)劑 一志愿211
已經(jīng)有3人回復(fù)
-
求調(diào)劑
已經(jīng)有3人回復(fù)
-
一志愿吉林大學(xué)材料學(xué)碩321求調(diào)劑
已經(jīng)有12人回復(fù)
-
286分人工智能專業(yè)請求調(diào)劑愿意跨考！
已經(jīng)有3人回復(fù)
-
329求調(diào)劑
已經(jīng)有5人回復(fù)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- 天津超算安裝vasp，編譯看起來沒有問題，運行出現(xiàn)錯誤
已經(jīng)有10人回復(fù)
- vasp運行問題
已經(jīng)有3人回復(fù)
- 請教一個VASP腳本問題，謝謝~
已經(jīng)有2人回復(fù)
- 剛裝的vasp5.2，編譯沒問題，試用出現(xiàn)段錯誤
已經(jīng)有12人回復(fù)
- VASP安裝， mpd & 測試時出現(xiàn)錯誤
已經(jīng)有2人回復(fù)
- vasp中，結(jié)構(gòu)參數(shù)優(yōu)化時，出現(xiàn)錯誤，求助！謝謝！
已經(jīng)有3人回復(fù)
- 求助：Vasp安裝問題，持續(xù)二天未摸到頭緒，大蝦救命
已經(jīng)有12人回復(fù)
- VASP并行失敗，求助！
已經(jīng)有0人回復(fù)
- vasp運行，第一離子步結(jié)束后自動停了
已經(jīng)有7人回復(fù)
- 并行vasp運行問題
已經(jīng)有10人回復(fù)
- 急求vasp家教，網(wǎng)上授課，一天1小時，講5天
已經(jīng)有4人回復(fù)
- vasp并行運行，內(nèi)存占用很高，而cpu卻很低
已經(jīng)有2人回復(fù)
- vasp并行出錯，急于求助！��！
已經(jīng)有13人回復(fù)
- VASP進(jìn)程僵死，有人遇到過沒有？
已經(jīng)有5人回復(fù)
- VASP編譯通過，運行出現(xiàn)錯誤
已經(jīng)有2人回復(fù)
- VASP 運行時出現(xiàn)以下錯誤,幫忙看下是那里出的問題.
已經(jīng)有2人回復(fù)
- 【求助】VASP運行問題
已經(jīng)有6人回復(fù)
- 【求助】vasp報錯，WARNING in EDDRMM
已經(jīng)有13人回復(fù)
- 【求助】當(dāng)我在運行vasp時，出現(xiàn)了下面問題，求那位高手幫忙解決以下
已經(jīng)有6人回復(fù)
- 【求助】vasp運行等問題，求大家?guī)蛡�忙
已經(jīng)有0人回復(fù)
- 【求助】vasp安裝問題，急求解決辦法~~~
已經(jīng)有7人回復(fù)
- 【求助】跑vasp時, mpich2運行有時有問題
已經(jīng)有6人回復(fù)
2樓2016-03-16 09:59:17
bird007
榮譽(yù)版主 (職業(yè)作家)
踩單車的季節(jié)
- 應(yīng)助: 10 (幼兒園)
- 貴賓: 6.35
- 金幣: 17460.5
- 散金: 5019
- 紅花: 48
- 沙發(fā): 1
- 帖子: 4641
- 在線: 656.1小時
- 蟲號: 21919
- 注冊: 2003-08-29
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
3樓2016-03-16 10:57:38
4樓2016-03-16 11:11:37
emilyoyang
木蟲 (正式寫手)
- 應(yīng)助: 232 (大學(xué)生)
- 金幣: 4340.4
- 紅花: 42
- 帖子: 667
- 在線: 189.9小時
- 蟲號: 1630291
- 注冊: 2012-02-20
- 性別: MM
- 專業(yè): 理論和計算化學(xué)
5樓2016-03-16 13:03:26
bird007
榮譽(yù)版主 (職業(yè)作家)
踩單車的季節(jié)
- 應(yīng)助: 10 (幼兒園)
- 貴賓: 6.35
- 金幣: 17460.5
- 散金: 5019
- 紅花: 48
- 沙發(fā): 1
- 帖子: 4641
- 在線: 656.1小時
- 蟲號: 21919
- 注冊: 2003-08-29
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
|
應(yīng)該是這個問題。我又重新編編譯了一下，沒通過。在編譯之前我重新安裝了openmpi，在makefile里的mpi部分 FC=/usr/local/openmpi/bin/mpif90 這是新安裝的mpi。在編譯的時候出現(xiàn)問題：/public/software/mpi/openmpi/1.6.5/intel/lib/libmpi.so: undefined reference to `_intel_fast_memmove' make: *** [vasp] Error 1 這個出錯信息是老的mpi。 我之前在~/.bashrc 加入了 source /usr/local/openmpi/openmpi.sh 請問哪里出問題了？應(yīng)該怎么修改？多謝了！ |
6樓2016-03-16 23:58:32
7樓2016-03-17 05:31:09
emilyoyang
木蟲 (正式寫手)
- 應(yīng)助: 232 (大學(xué)生)
- 金幣: 4340.4
- 紅花: 42
- 帖子: 667
- 在線: 189.9小時
- 蟲號: 1630291
- 注冊: 2012-02-20
- 性別: MM
- 專業(yè): 理論和計算化學(xué)
bird0078樓2016-03-18 04:12:39
bird007
榮譽(yù)版主 (職業(yè)作家)
踩單車的季節(jié)
- 應(yīng)助: 10 (幼兒園)
- 貴賓: 6.35
- 金幣: 17460.5
- 散金: 5019
- 紅花: 48
- 沙發(fā): 1
- 帖子: 4641
- 在線: 656.1小時
- 蟲號: 21919
- 注冊: 2003-08-29
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
9樓2016-03-21 21:53:44
emilyoyang
木蟲 (正式寫手)
- 應(yīng)助: 232 (大學(xué)生)
- 金幣: 4340.4
- 紅花: 42
- 帖子: 667
- 在線: 189.9小時
- 蟲號: 1630291
- 注冊: 2012-02-20
- 性別: MM
- 專業(yè): 理論和計算化學(xué)
10樓2016-03-22 00:21:14
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 bird007 的主題更新
| 10 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 286分人工智能專業(yè)請求調(diào)劑愿意跨考！ +3 | lemonzzn 2026-03-17 | 3/150 |
|
|---|---|---|---|---|
|
|
[考研] 081700化工學(xué)碩調(diào)劑 +3 | 【1】 2026-03-16 | 3/150 |
|
|
[考研] 307求調(diào)劑 +9 | 冷笙123 2026-03-17 | 9/450 |
|
|
|
[考研] 0856調(diào)劑，是學(xué)校就去 +6 | sllhht 2026-03-19 | 7/350 |
|
|
|
[考研] 288求調(diào)劑，一志愿華南理工大學(xué)071005 +5 | ioodiiij 2026-03-17 | 5/250 |
|
|
|
[考研] 287求調(diào)劑 +3 | 晨昏線與星海 2026-03-19 | 4/200 |
|
|
|
[考研] 281求調(diào)劑（0805） +9 | 煙汐憶海 2026-03-16 | 19/950 |
|
|
|
[考研] 一志愿華中科技大學(xué)，080502，354分求調(diào)劑 +4 | 守候夕陽CF 2026-03-18 | 4/200 |
|
|
|
[考研] 297求調(diào)劑 +8 | 戲精丹丹丹 2026-03-17 | 8/400 |
|
|
|
[考研] 299求調(diào)劑 +5 | △小透明* 2026-03-17 | 5/250 |
|
|
|
[考研] 265求調(diào)劑 +3 | 梁梁校校 2026-03-17 | 3/150 |
|
|
|
[考研] 293求調(diào)劑 +11 | zjl的號 2026-03-16 | 16/800 |
|
|
|
[考研]
 11408 一志愿西電，277分求調(diào)劑
+3
|
zhouzhen654 2026-03-16 | 3/150 |
|
|
|
[考研] [導(dǎo)師推薦]西南科技大學(xué)國防/材料導(dǎo)師推薦 +3 | 尖角小荷 2026-03-16 | 6/300 |
|
|
|
[考研] 0854控制工程 359求調(diào)劑 可跨專業(yè) +3 | 626776879 2026-03-14 | 9/450 |
|
|
|
[基金申請]
今年的國基金是打分制嗎？
 50+3
|
zhanghaozhu 2026-03-14 | 3/150 |
|
|
|
[考研] 中科院材料273求調(diào)劑 +4 | yzydy 2026-03-15 | 4/200 |
|
|
|
[考研] 26考研一志愿中國石油大學(xué)(華東)305分求調(diào)劑 +3 | 嘉年新程 2026-03-15 | 3/150 |
|
|
|
[考研] 材料與化工 323 英一+數(shù)二+物化，一志愿：哈工大 本人本科雙一流 +4 | 自由的_飛翔 2026-03-13 | 5/250 |
|
|
|
[考研] 289求調(diào)劑 +4 | 這么名字咋樣 2026-03-14 | 6/300 |
|