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iamihanfei

铁虫 (著名写手)

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专业: 半导体材料

[求助] CASTEP计算过程内存不足与截断能问题已有2人参与

最近用castep（版本6.0）算TiO2，参数选用默认的fine，将截断能调至380eV，k点选用3x3x3，超胞为Ti16O32，所用电脑为windows server 2003，i7 950处理器，24g内存，万转企业硬盘，已经从gateway data中确认软件认出24g内存，选用3个核计算，几何优化过程失败，自动下载文件失败，自己手动下载了castep文件，未返回energy evolution文件，analysis->energy evolution无法使用，计算时已经选上optimize cell和update structure，但超胞结构未变化，查看castep文件发现，截断能算370eV没问题，刚上375eV就显示内存不足，结果如下：
Calculating total energy with cut-off of  375.000eV.
************************************************************************
The memory required for this calculation exceeds machine capacity.

         Unable to continue. Run will be ABORTED.

Suggestions:
   Check the run setup is reasonable; in particular cell dimensions,
   number of atoms, plane wave cutoff all affect memory consumption.

   Investigate the parameters "opt_strategy"/"opt_strategy_bias" and
   "page_wvfns" which may be used to reduce memory requirements.

   If the calculation is being run on a distributed memory computer
   consider increasing the number of processors.

   It may be necessary to run this calculation on another computer
   with more RAM or upgrade the physical RAM on the current system.
************************************************************************

Information for developers:
ALLOCATE request failed for array "coeffs" in routine "wave_allocate_wv"
Current trace stack:
wave_allocate_wv
calculate_finite_basis_corr
check_elec_ground_state
castep
************************************************************************
The memory required for this calculation exceeds machine capacity.

         Unable to continue. Run will be ABORTED.

Suggestions:
   Check the run setup is reasonable; in particular cell dimensions,
   number of atoms, plane wave cutoff all affect memory consumption.

   Investigate the parameters "opt_strategy"/"opt_strategy_bias" and
   "page_wvfns" which may be used to reduce memory requirements.

   If the calculation is being run on a distributed memory computer
   consider increasing the number of processors.

   It may be necessary to run this calculation on another computer
   with more RAM or upgrade the physical RAM on the current system.
************************************************************************

Information for developers:
ALLOCATE request failed for array "coeffs" in routine "wave_allocate_wv"
Current trace stack:
wave_allocate_wv
calculate_finite_basis_corr
check_elec_ground_state
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
求大神帮忙分析，我看帖子觉得24G内存算这些原子应该没问题，同时我在另一个i3 4G win7系统计算，只是卡，但各种energy evolution和结构变化都没问题。

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