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【求助】CASTEP计算出错，运行失败，请高手帮忙。 已有9人参与
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CASTEP在几何优化阶段就出错了，为什么？ 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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zzy870720z
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3楼2011-01-17 18:28:47
CASTEP计算出错，运行失败，请高手帮忙。
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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 |
4楼2011-01-17 21:12:20
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5楼2011-01-17 21:22:24
lbambool
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6楼2011-01-17 23:30:36
