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chdx0618木虫 (小有名气)
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【求助】CASTEP模块几何优化失败，求解决方案。失败原因详见本帖内容 已有14人参与
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CASTEP模块几何优化失败，求解决方案。失败原因如下： *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -5466.593402796 eV Current free energy (E-TS) = -5466.679640124 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -5466.636521460 eV ******************************************************** Warning: electronic minimisation did not converge during finite basis set correction. ******************************************************** Checkpoint file cannot be written. Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep 降低精度后： Error in calculate_finite_basis: previous calculation had total energy = -33482.98282286 eV and this calculation has total energy = -33477.62803476 eV => something has gone seriously wrong with minimiser Checkpoint file cannot be written. Error in calculate_finite_basis: total energies are not variational - aborting Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep [ Last edited by chdx0618 on 2011-3-24 at 09:27 ] |
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acridine
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20楼2011-03-24 20:40:07
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2楼2011-03-21 16:35:30
chdx0618
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请教另一种失败原因：out of RAM
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请教另一种失败原因：out of RAM +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 758.6 MB 523.5 MB | | Electronic energy minimisation requirements 833.6 MB 451.5 MB | | ----------------------------- | | Approx. total storage required per node 1592.2 MB 975.0 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 390.000eV. Out of RAM for coeffs in wave_allocate_wv Current trace stack: wave_allocate_wv calculate_finite_basis_corr check_elec_ground_state castep 我的内存是8G，但是内存监测大致如下图，则计算失败，难道这也是内存溢出了嘛？  [ Last edited by chdx0618 on 2011-3-26 at 23:45 ] |
3楼2011-03-22 13:03:45
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4楼2011-03-22 15:13:02
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