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踩單車(chē)的季節(jié)
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[求助]
vasp 運(yùn)行問(wèn)題,結(jié)果比較亂 已有1人參與
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剛編譯了VASP5.3.3,直接vasp運(yùn)算,結(jié)果正常 用pbs腳本提交作業(yè)運(yùn)算,得到的結(jié)果比較亂,而以前的vasp不會(huì)出現(xiàn)這樣的問(wèn)題。 請(qǐng)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 |


榮譽(yù)版主 (職業(yè)作家)
踩單車(chē)的季節(jié)


木蟲(chóng) (正式寫(xiě)手)
榮譽(yù)版主 (職業(yè)作家)
踩單車(chē)的季節(jié)
|
應(yīng)該是這個(gè)問(wèn)題。我又重新編編譯了一下,沒(méi)通過(guò)。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(shí)候出現(xiàn)問(wèn)題:/public/software/mpi/openmpi/1.6.5/intel/lib/libmpi.so: undefined reference to `_intel_fast_memmove' make: *** [vasp] Error 1 這個(gè)出錯(cuò)信息是老的mpi。 我之前在~/.bashrc 加入了 source /usr/local/openmpi/openmpi.sh 請(qǐng)問(wèn)哪里出問(wèn)題了?應(yīng)該怎么修改?多謝了! |


木蟲(chóng) (正式寫(xiě)手)
榮譽(yù)版主 (職業(yè)作家)
踩單車(chē)的季節(jié)
送紅花一朵 |
感謝! 我在bashrc中添加 export LD_LIBRARY_PATH=/usr/local/openmpi/lib:$LD_LIBRARY_PATH 執(zhí)行了source bashrc 又出現(xiàn)錯(cuò)誤: /public/software/mpi/openmpi/1.6.5/intel/lib/libmpi.so: undefined reference to `_intel_fast_memmove' make: *** [vasp] Error 1 感覺(jué)還是新的mpi沒(méi)有指定好。還有什么方法嗎?謝謝! |

木蟲(chóng) (正式寫(xiě)手)
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