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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)
贵宾: 6.35
金币: 17455.5
散金: 5019
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沙发: 1
帖子: 4640
在线: 656.1小时
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

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

akakcolin

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pbs脚本的问题？

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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

2楼2016-03-16 09:59:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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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bird007

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5楼: Originally posted by emilyoyang at 2016-03-16 13:03:26
这个是因为编译vasp用的mpi 和你运行时候用的mpi 不一样

应该是这个问题。我又重新编编译了一下，没通过。在编译之前我重新安装了openmpi，在makefile里的mpi部分 FC=/usr/local/openmpi/bin/mpif90 这是新安装的mpi。在编译的时候出现问题：/public/software/mpi/openmpi/1.6.5/intel/lib/libmpi.so: undefined reference to `_intel_fast_memmove'
make: *** [vasp] Error 1
这个出错信息是老的mpi。
我之前在~/.bashrc 加入了 source /usr/local/openmpi/openmpi.sh
请问哪里出问题了？应该怎么修改？多谢了！

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6楼2016-03-16 23:58:32

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7楼2016-03-17 05:31:09

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6楼: Originally posted by bird007 at 2016-03-16 23:58:32
应该是这个问题。我又重新编编译了一下，没通过。在编译之前我重新安装了openmpi，在makefile里的mpi部分 FC=/usr/local/openmpi/bin/mpif90 这是新安装的mpi。在编译的时候出现问题：/public/software/mpi/openmp ...

还是mpi的问题。
虽然你在makefile里面指定了mpif90。但实际编译时候调用的mpi libraries 指向了
/public/software/mpi/openmpi/1.6.5/intel/lib/

你需要再在bashrc中添加 export LD_LIBRARY_PATH=/usr/local/openmpi/lib:$LD_LIBRARY_PATH

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8楼2016-03-18 04:12:39

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8楼: Originally posted by emilyoyang at 2016-03-18 04:12:39
还是mpi的问题。
虽然你在makefile里面指定了mpif90。但实际编译时候调用的mpi libraries 指向了
/public/software/mpi/openmpi/1.6.5/intel/lib/

你需要再在bashrc中添加 export LD_LIBRARY_PATH=/usr/local ...

感谢！！
我在bashrc中添加 export LD_LIBRARY_PATH=/usr/local/openmpi/lib:$LD_LIBRARY_PATH
执行了source bashrc
又出现错误：
/public/software/mpi/openmpi/1.6.5/intel/lib/libmpi.so: undefined reference to `_intel_fast_memmove'
make: *** [vasp] Error 1

感觉还是新的mpi没有指定好。还有什么方法吗？谢谢！

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9楼2016-03-21 21:53:44

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9楼: Originally posted by bird007 at 2016-03-21 21:53:44
感谢！！
我在bashrc中添加 export LD_LIBRARY_PATH=/usr/local/openmpi/lib:$LD_LIBRARY_PATH
执行了source bashrc
又出现错误：
/public/software/mpi/openmpi/1.6.5/intel/lib/libmpi.so: undefined refere ...

把你当初旧mpi设置的环境变量注销掉退出来terminal，重新登录再试试

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10楼2016-03-22 00:21:14

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