luckywo

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[交流] 【求助】CASTEP計算出錯，運行失敗，請高手幫忙。已有9人參與

CASTEP在幾何優(yōu)化階段就出錯了，為什么？
2011/01/17@15:32:59  [FKPAM] - ZnS CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2011/01/17@15:35:46  [FKPAM] - ZnS CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\TOSHIBA\Documents\Materials Studio Projects\ZnS88 Files\Documents\ZnS CASTEP GeomOpt\ZnS.xsd. - binary file with castep results not present.
2011/01/17@15:35:47  [FKPAM] - ZnS CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2011/01/17@15:35:47  [FKPAM] - ZnS CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.

---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
|                                                    Memory       Disk |
| Model and support data                            676.5 MB    213.7 MB |
| Electronic energy minimisation requirements       661.2 MB    519.2 MB |
|                                              ----------------------------- |
| Approx. total storage required per node          1337.7 MB    732.8 MB |
|

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1樓 2011-01-17 17:06:05

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luckywo

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CASTEP計算出錯，運行失敗，請高手幫忙。

運行小體系時可以，一切正常。體系大點就不行了，是不是設(shè)置參數(shù)的問題？

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7樓2011-01-18 09:39:52

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zzy870720z

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zhang668(金幣+1): 多謝交流 2011-01-17 19:24:13

castep結(jié)果里還有沒有其他提示，這個提示看不出來
多貼幾行

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3樓2011-01-17 18:28:47

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luckywo

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CASTEP計算出錯，運行失敗，請高手幫忙。

2011/01/17@15:32:59 [FKPAM] - ZnS CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2011/01/17@15:35:46 [FKPAM] - ZnS CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\TOSHIBA\Documents\Materials Studio Projects\ZnS88 Files\Documents\ZnS CASTEP GeomOpt\ZnS.xsd. - binary file with castep results not present.
2011/01/17@15:35:47 [FKPAM] - ZnS CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2011/01/17@15:35:47 [FKPAM] - ZnS CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
|                                                    Memory       Disk |
| Model and support data                            676.5 MB    213.7 MB |
| Electronic energy minimisation requirements       661.2 MB    519.2 MB |
|                                              ----------------------------- |
| Approx. total storage required per node          1337.7 MB    732.8 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Calculating finite basis set correction with  3 cut-off energies.
Calculating total energy with cut-off of  300.000eV.
------------------------------------------------------------------------ <-- SCF
SCF loop    Energy          Fermi          Energy gain    Timer <-- SCF
                           energy       per atom       (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -2.79795338E+004  5.57374796E+001                      304.92  <-- SCF
   1  -3.11320354E+004  5.68254360E+000 9.85156753E+001 1375.01  <-- SCF
   2  -3.18196692E+004  2.89679469E+000 2.14885578E+001 2365.68  <-- SCF
   3  -3.18350472E+004  3.36881675E+000 4.80562382E-001 3302.39  <-- SCF
   4  -3.18292935E+004  3.66349776E+000  -1.79802882E-001 4291.15  <-- SCF
   5  -3.18289073E+004  3.83730723E+000  -1.20704171E-002 5458.43  <-- SCF
   6  -3.18289212E+004  3.92068464E+000 4.35928600E-004 6447.29  <-- SCF
   7  -3.18289413E+004  3.92416343E+000 6.28356605E-004 7466.75  <-- SCF
   8  -3.18289450E+004  3.93191065E+000 1.13751195E-004 8471.01  <-- SCF
   9  -3.18289448E+004  3.93138384E+000  -5.91788881E-006 9453.27  <-- SCF
   10  -3.18289448E+004  3.93202398E+000 2.03021917E-006 10165.63  <-- SCF
   11  -3.18289448E+004  3.93206273E+000 1.31139211E-007 10851.20  <-- SCF
   12  -3.18289448E+004  3.93192733E+000 3.86016446E-008 11535.59  <-- SCF
------------------------------------------------------------------------ <-- SCF

Final energy, E          =  -31828.94484197    eV
Final free energy (E-TS) =  -31828.94484197    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -31828.94484197    eV

Calculating total energy with cut-off of  305.000eV.
Out of RAM for coeffs in wave_allocate_wv
Current trace stack:
wave_allocate_wv
calculate_finite_basis_corr
check_elec_ground_state
castep

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4樓2011-01-17 21:12:20

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zzy870720z

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zhang668(金幣+1): 多謝交流 2011-01-17 22:31:52

引用回帖:

Originally posted by luckywo at 2011-01-17 21:12:20:
2011/01/17@15:32:59 [FKPAM] - ZnS CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2011/01/17@15:35:46 [FKPAM] - ZnS CASTEP GeomOpt ERROR Error on Job Complete. Failed to import ...

應(yīng)該還是內(nèi)存不足，你算多大的體系，機器內(nèi)存多大？

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5樓2011-01-17 21:22:24

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