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mafei028

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专业: 凝聚态物性I:结构、力学和

[交流] 【求助】CASTEP没有任何提示计算中断是什么原因？已有1人参与

在计算单点能时，算了一段时间，然后就退出了，不知道什么原因引起的
在*.castep文件的结尾是这样的：

+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
|                                                                                     Memory       Disk |
| Model and support data                                           361.5 MB    251.1 MB |
| Electronic energy minimisation requirements          350.0 MB    214.5 MB |
|                                              ----------------------------- |
| Approx. total storage required per node                      711.4 MB    465.6 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
------------------------------------------------------------------------ <-- SCF
SCF loop    Energy          Fermi          Energy gain    Timer <-- SCF
                           energy       per atom       (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -6.71161411E+003  5.28062567E+001                      69.63  <-- SCF
   1  -1.46719945E+004  3.80462619E+000 2.21121676E+002    470.88  <-- SCF
   2  -1.52076151E+004  6.89928470E-001 1.48783520E+001    860.71  <-- SCF
   3  -1.52297392E+004  6.19102252E-001 6.14558364E-001 1257.21  <-- SCF
   4  -1.52255464E+004  1.07133466E+000  -1.16467050E-001 1672.95  <-- SCF
   5  -1.52249989E+004  1.05894617E+000  -1.52101495E-002 2034.32  <-- SCF
   6  -1.52247187E+004  1.22525283E+000  -7.78308042E-003 2374.75  <-- SCF
   7  -1.52246686E+004  1.23690062E+000  -1.38965779E-003 2767.60  <-- SCF
   8  -1.52246649E+004  1.26195869E+000  -1.04534169E-004 3108.38  <-- SCF
   9  -1.52246605E+004  1.29136146E+000  -1.20041272E-004 3455.08  <-- SCF

通过free -m查看内存，可以看出内存应该是足够的（计算时使用的是8个节点）：
               total    used    free    shared buffers    cached
Mem:       16047    5462    10584       0       66    2600
-/+ buffers/cache:    2794    13252
Swap:       2047       0    2047

[ Last edited by mafei028 on 2010-5-31 at 12:05 ]

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