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bird007

荣誉版主 (职业作家)

踩单车的季节

应助: 10 (幼儿园)
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虫号: 21919
注册: 2003-08-29
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] vasp 运行问题，结果比较乱已有1人参与

刚编译了VASP5.3.3，直接vasp运算，结果正常

用pbs脚本提交作业运算，得到的结果比较乱，而以前的vasp不会出现这样的问题。
请高手帮忙！！！

具体结果如下：
----------------------------------------------------------------------------------
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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一日,老师在课堂上教偶认字——帅.偶百思不得其解,正在这时,同桌mm递来一面镜子,偶照之,顿时恍然大悟......[此广告位招商！][此广告位招商！]

1楼 2016-03-16 07:54:25

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onanosem

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make clean

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What I cannot compute, I do not understand.

7楼2016-03-17 05:31:09

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bird007

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2楼: Originally posted by akakcolin at 2016-03-16 09:59:17
pbs脚本的问题？

用以前的vasp同样的脚本，结果正常，只是新编译的vasp结果比较乱

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一日,老师在课堂上教偶认字——帅.偶百思不得其解,正在这时,同桌mm递来一面镜子,偶照之,顿时恍然大悟......[此广告位招商！][此广告位招商！]

3楼2016-03-16 10:57:38

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akakcolin

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3楼: Originally posted by bird007 at 2016-03-15 14:57:38
用以前的vasp同样的脚本，结果正常，只是新编译的vasp结果比较乱...

哦，应该是并行那块的编译没搞好

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为人应当诚实正直不能心怀叵测心眼明亮才能迎来幸福避开灾祸盲目者若有人指点才不会迷失道路若单独上路就难以保证不误入岐途

4楼2016-03-16 11:11:37

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emilyoyang

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【答案】应助回帖

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感谢参与，应助指数 +1
bird007: 金币+20, ★★★很有帮助 2016-03-16 23:58:44

这个是因为编译vasp用的mpi 和你运行时候用的mpi 不一样

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5楼2016-03-16 13:03:26

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[基金申请] 售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急 +3	qTvzQBRAHjCi 2026-08-07	5/250	2026-08-08 17:02 by oEVWOejN9taj
[论文投稿] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +3	qTvzQBRAHjCi 2026-08-07	4/200	2026-08-08 16:47 by oEVWOejN9taj
[基金申请] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +3	Vi50GxzrFcSG 2026-08-07	5/250	2026-08-08 16:27 by oEVWOejN9taj
[基金申请] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +3	Vi50GxzrFcSG 2026-08-07	4/200	2026-08-08 16:19 by oEVWOejN9taj
[论文投稿] 售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急 +3	WQyTGMbfH7Cx 2026-08-07	4/200	2026-08-08 15:02 by oEVWOejN9taj
[硕博家园] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +4	HEQlVqMTIA7d 2026-08-07	6/300	2026-08-08 14:47 by oEVWOejN9taj
[公派出国] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 +3	HEQlVqMTIA7d 2026-08-07	6/300	2026-08-08 14:39 by oEVWOejN9taj
[论文投稿] 售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急 +3	HEQlVqMTIA7d 2026-08-07	5/250	2026-08-08 14:22 by oEVWOejN9taj
[教师之家] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +3	KXLV3nuBVBY7 2026-08-07	5/250	2026-08-08 14:07 by oEVWOejN9taj
[基金申请] 基金中了 +14	laoda193707 2026-08-06	14/700	2026-08-08 00:23 by 实验小白ha
[基金申请] 大家散了吧，后缀研究没有意义，别浪费时间了，过好目前的每一天，不要焦虑 +5	Tide man 2026-08-06	7/350	2026-08-07 13:11 by 医学老男孩
[基金申请] filecode +8	布布和一二 2026-08-06	11/550	2026-08-06 20:41 by tangpu318
[基金申请] 好消息？这个有何含义？？？ +8	Tide man 2026-08-05	10/500	2026-08-05 16:14 by xmuxiaoyu
[基金申请] 有没有H口的？有收到消息的吗？ +3	超级海虾 2026-08-04	3/150	2026-08-04 17:26 by 学教育滴

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