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mengfc

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[交流] 【求助】請問，aninit計算怎么算正常結(jié)束？

初學abinit，參照資料做了一個簡單的任務(wù)。
out文件如下：
.Version 6.6.1  of ABINIT
.(sequential version, prepared for a i686_linux_intel12.0 computer)

.Copyright (C) 1998-2011 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Wed  6 Apr 2011.
- ( at  6h52 )

- input  file -> INP
- output file -> OUTB
- root for input  files -> sii
- root for output files -> si

Symmetries : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need of the present run
intxc =       0  ionmov =       0 iscf =       5 xclevel =       1
  lmnmax =       3 lnmax =       3 mband =       16  mffmem =       1
P  mgfft =       2 mkmem =    204 mpssoang=       2    mpw =       1
  mqgrid =    3001 natom =       2 nfft =       8 nkpt =    204
  nloalg =       4  nspden =       1 nspinor =       1  nsppol =       1
nsym =       12  n1xccc =       0  ntypat =       1  occopt =       1
================================================================================
P This job should need less than                      1.093 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :    0.052 Mbytes ; DEN or POT disk file :    0.002 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
         acell 9.0000000000E-02  9.0000000000E-02  9.0000000000E-02 Bohr
            amu 2.80855000E+01
         diemac 1.20000000E+01
         ecut 2.00000000E+01 Hartree
         iscf       5
            kpt -6.25000000E-02 -1.25000000E-01  0.00000000E+00
                  -6.25000000E-02 -6.25000000E-02  6.25000000E-02
                  -6.25000000E-02 -2.50000000E-01  0.00000000E+00
                  -1.25000000E-01 -1.87500000E-01  0.00000000E+00
                  -6.25000000E-02 -1.87500000E-01  6.25000000E-02
                  -1.25000000E-01 -1.25000000E-01  6.25000000E-02
                  -6.25000000E-02 -1.25000000E-01  1.25000000E-01
                  -6.25000000E-02 -6.25000000E-02  1.87500000E-01
                  -6.25000000E-02 -3.75000000E-01  0.00000000E+00
                  -1.25000000E-01 -3.12500000E-01  0.00000000E+00
                  -6.25000000E-02 -3.12500000E-01  6.25000000E-02
                  -1.87500000E-01 -2.50000000E-01  0.00000000E+00
                  -1.25000000E-01 -2.50000000E-01  6.25000000E-02
                  -6.25000000E-02 -2.50000000E-01  1.25000000E-01
                  -1.87500000E-01 -1.87500000E-01  6.25000000E-02
                  -1.25000000E-01 -1.87500000E-01  1.25000000E-01
                  -6.25000000E-02 -1.87500000E-01  1.87500000E-01
                  -1.25000000E-01 -1.25000000E-01  1.87500000E-01
                  -6.25000000E-02 -1.25000000E-01  2.50000000E-01
                  -6.25000000E-02 -6.25000000E-02  3.12500000E-01
                  -6.25000000E-02  5.00000000E-01  0.00000000E+00
                  -1.25000000E-01 -4.37500000E-01  0.00000000E+00
                  -6.25000000E-02 -4.37500000E-01  6.25000000E-02
                  -1.87500000E-01 -3.75000000E-01  0.00000000E+00
                  -1.25000000E-01 -3.75000000E-01  6.25000000E-02
                  -6.25000000E-02 -3.75000000E-01  1.25000000E-01
                  -2.50000000E-01 -3.12500000E-01  0.00000000E+00
                  -1.87500000E-01 -3.12500000E-01  6.25000000E-02
                  -1.25000000E-01 -3.12500000E-01  1.25000000E-01
                  -6.25000000E-02 -3.12500000E-01  1.87500000E-01
                  -2.50000000E-01 -2.50000000E-01  6.25000000E-02
                  -1.87500000E-01 -2.50000000E-01  1.25000000E-01
                  -1.25000000E-01 -2.50000000E-01  1.87500000E-01
                  -6.25000000E-02 -2.50000000E-01  2.50000000E-01
                  -1.87500000E-01 -1.87500000E-01  1.87500000E-01
                  -1.25000000E-01 -1.87500000E-01  2.50000000E-01
                  -6.25000000E-02 -1.87500000E-01  3.12500000E-01
                  -1.25000000E-01 -1.25000000E-01  3.12500000E-01
                  -6.25000000E-02 -1.25000000E-01  3.75000000E-01
                  -6.25000000E-02 -6.25000000E-02  4.37500000E-01
                  -6.25000000E-02  3.75000000E-01  0.00000000E+00
                  -1.25000000E-01  4.37500000E-01  0.00000000E+00
                  -1.87500000E-01  5.00000000E-01  0.00000000E+00
                  -1.25000000E-01  5.00000000E-01  6.25000000E-02
                  -2.50000000E-01 -4.37500000E-01  0.00000000E+00
                  -1.87500000E-01 -4.37500000E-01  6.25000000E-02
                  -1.25000000E-01 -4.37500000E-01  1.25000000E-01
                  -6.25000000E-02 -4.37500000E-01  1.87500000E-01
                  -3.12500000E-01 -3.75000000E-01  0.00000000E+00
                  -2.50000000E-01 -3.75000000E-01  6.25000000E-02
                           outvar1 : prtvol=0, do not print more k-points.
      kptrlen 1.24707658E+00
      kptrlatt 8 -8  8  -8  8  8  -8 -8  8
P          mkmem    204
         natom       2
         nband       16
         ngfft       2    2    2
         nkpt    204
         nstep       60
         nsym       12
         ntypat       1
            occ 2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
                  0.000000  0.000000  0.000000  0.000000
         shiftk 5.00000000E-01  5.00000000E-01  5.00000000E-01
      spgroup    166
         symrel 1  0  0 0  1  0 0  0  1    -1  0  0 0 -1  0 0  0 -1
                  0  1  0 1  0  0 0  0  1    0 -1  0  -1  0  0 0  0 -1
                  0  0  1 1  0  0 0  1  0    0  0 -1  -1  0  0 0 -1  0
                  1  0  0 0  0  1 0  1  0    -1  0  0 0  0 -1 0 -1  0
                  0  1  0 0  0  1 1  0  0    0 -1  0 0  0 -1  -1  0  0
                  0  0  1 0  1  0 1  0  0    0  0 -1 0 -1  0  -1  0  0
         tnons 0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
         tolvrs 1.00000000E-20
         typat 1  1
            wtk    0.00586 0.00293 0.00586 0.00586 0.00586 0.00293
                     0.00586 0.00293 0.00586 0.00586 0.00586 0.00586
                     0.00586 0.00586 0.00293 0.00586 0.00586 0.00293
                     0.00586 0.00293 0.00586 0.00586 0.00586 0.00586
                     0.00586 0.00586 0.00586 0.00586 0.00586 0.00586
                     0.00293 0.00586 0.00586 0.00586 0.00293 0.00586
                     0.00586 0.00293 0.00586 0.00293 0.00586 0.00586
                     0.00586 0.00586 0.00586 0.00586 0.00586 0.00586
                     0.00586 0.00586
                     outvars : prtvol=0, do not print more k-points.
         xangst 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                  1.1906487193E-02  1.1906487193E-02  1.1906487193E-02
         xcart 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                  2.2500000000E-02  2.2500000000E-02  2.2500000000E-02
         xred 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                  2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
         znucl    14.00000

================================================================================

chkinp: Checking input parameters for consistency.

還有一個status文件：

Status file, with repetition rate  49, status number 10

  Level abinit       : call macroin2

我想請教一下各位前輩，我這任務(wù)是正常結(jié)束嗎？

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1樓 2011-04-06 16:08:04

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看你電腦的任務(wù)管理器，只要沒有核在百分之百運行就說明已經(jīng)運行結(jié)束了。計算也就完成了。不過不代表已經(jīng)計算成功，你應(yīng)該看log文件中有沒有error提示，沒有的話就顯示成功了哈

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同問，幫頂，請高手指教。

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2樓2011-04-25 13:53:47

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fzx2008

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mengfc(金幣+4): 謝謝您 2011-09-21 16:04:03

顯然沒有正常結(jié)束！

正常結(jié)束out文件和log文件最后都有說明。如
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6337.1 wall= 6473.8

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zzy870720z(金幣+1): 鼓勵交流 2011-10-09 11:18:31

沒有正常結(jié)束，正常結(jié)束的話，其out文件的結(jié)尾會出現(xiàn)類似：
Calculation completed.
.Delivered 7 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= -424397.5 wall= 434594.5
的字樣。。。。

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[交流] 【求助】請問，aninit計算怎么算正常結(jié)束？

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