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bird007榮譽版主 (職業(yè)作家)
踩單車的季節(jié)
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[求助]
vasp 運行問題，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 |
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|
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！ |
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[考研] 材料學(xué)碩333求調(diào)劑 +3 | 北道巷 2026-03-18 | 3/150 |
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[考研] 307求調(diào)劑 +3 | 余意卿 2026-03-18 | 3/150 |
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[考研] 299求調(diào)劑 +4 | 某某某某位 2026-03-21 | 4/200 |
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[考研] 265求調(diào)劑 +12 | 梁梁校校 2026-03-19 | 14/700 |
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[考研] 22 350 本科985求調(diào)劑，求老登收留 +3 | 李軼男003 2026-03-20 | 3/150 |
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[考研] 機械專碩299求調(diào)劑至材料 +3 | kkcoco25 2026-03-16 | 4/200 |
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[考研] 332求調(diào)劑 +4 | ydfyh 2026-03-17 | 4/200 |
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[考研]
 271材料工程求調(diào)劑
+8
|
.6lL 2026-03-18 | 8/400 |
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[考研] 材料專碩英一數(shù)二306 +7 | z1z2z3879 2026-03-18 | 7/350 |
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[考研] 330求調(diào)劑 +4 | 小材化本科 2026-03-18 | 4/200 |
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[考研] 288求調(diào)劑 +16 | 于海海海海 2026-03-19 | 16/800 |
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[考研] 求調(diào)劑，一志愿:南京航空航天大學(xué)大學(xué) ，080500材料科學(xué)與工程學(xué)碩，總分289分 +4 | @taotao 2026-03-19 | 4/200 |
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[考研] 材料與化工專碩調(diào)劑 +7 | heming3743 2026-03-16 | 7/350 |
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[考研] 材料學(xué)碩318求調(diào)劑 +5 | February_Feb 2026-03-19 | 5/250 |
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[考研] 0703化學(xué)調(diào)劑 +4 | 18889395102 2026-03-18 | 4/200 |
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[考研] 材料與化工求調(diào)劑 +7 | 為學(xué)666 2026-03-16 | 7/350 |
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