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lilliankung銀蟲 (小有名氣)
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[求助]
幾何優(yōu)化后的結(jié)構(gòu)計(jì)算能帶報(bào)錯(cuò)
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結(jié)構(gòu)是納米線，共68原子，幾何優(yōu)化成功以后，task選擇energy，properties勾選能帶和態(tài)密度,計(jì)算時(shí)報(bào)錯(cuò)（）。內(nèi)存是32G，按理說沒有超過所需內(nèi)存容量，為什么還報(bào)錯(cuò)呀？有沒有好心人來(lái)討論一下 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | ----------------------------- | | Approx. total storage required per process 3685.5 MB 868.7 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ===================================================================== + + + Calculation of Spectral Properties + + + + Calculation re-parallelised over 18 processes. + + Data distributed by G-vector(3-way), k-point(6-way), band(1-way) + + Data distributed by G-vector(3-way), k-point(6-way) + + + ===================================================================== Starting k-point: 1 of 1 on this process |<-- SPEC ************************************************************************ 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 "tmp_data1" in routine "local_dot_all_many_many" Current trace stack: local_dot_all_many_many coeffs_dot_all_many_many wave_dot_all_slice_slice wave_diagonalise_H_slice hamiltonian_diagonalise_slice spectral_calculate_dft castep ************************************************************************ |
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