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mengfc

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[交流] 【求助】请问，aninit计算怎么算正常结束？

初学abinit，参照资料做了一个简单的任务。
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.

还有一个status文件：

Status file, with repetition rate  49, status number 10

  Level abinit       : call macroin2

我想请教一下各位前辈，我这任务是正常结束吗？

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1楼 2011-04-06 16:08:04

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mazuju028

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zzy870720z(金币+1): 谢谢提示 2011-10-09 11:18:44
mengfc: 金币+2, 谢谢 2012-03-25 16:38:04

正常结束最后有WARNING的说明。不正常结束可以在log文件中找到error字样。

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7楼2011-10-08 13:55:04

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jinbiandou

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同问，帮顶，请高手指教。

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2楼2011-04-25 13:53:47

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fzx2008

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franch(金币+2): 谢谢回帖交流 2011-04-25 21:55:03
mengfc(金币+4): 谢谢您 2011-09-21 16:04:03

显然没有正常结束！

正常结束out文件和log文件最后都有说明。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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3楼2011-04-25 15:15:49

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zzy870720z(金币+1): 鼓励交流 2011-10-09 11:18:31

没有正常结束，正常结束的话，其out文件的结尾会出现类似：
Calculation completed.
.Delivered 7 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= -424397.5 wall= 434594.5
的字样。。。。

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4楼2011-05-24 17:50:02

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mengfc

[交流] 【求助】请问，aninit计算怎么算正常结束？

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