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hwceng0816

木虫 (著名写手)

应助: 130 (高中生)
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虫号: 1529751
注册: 2011-12-08
性别: GG
专业: 凝聚态物性I:结构、力学和

[求助] 最近弹性常数计算老失败，说是硬件并行计算问题。。。

我的机子是6核12线程的，计算弹性常数的时候选择了Run in parallel on 12 processors
是不是这里出了问题，  难倒应该选6？
计算到第四步的时候就失败了
Elastic constants calculation :  Strain pattern 1 of 1, amplitude 4 of 6.

type of calculation             :  geometry optimization
plane wave basis set cut-off    :  380.0000 eV
using functional                :  Perdew Wang (1991)

Number of iterations          :  5
Energy                         :  -1.72468996E+004  eV
Convergence                   :  1.998699E-006  eV/atom
Max. Displacement             :  1.433482E-003  A
Max. Force                      :  1.008368E-002  eV/A

forrtl: severe (157): Program Exception - access violation
Image             PC             Routine          Line       Source
castepexe_mpi.exe  0000000141FD6D92  Unknown             Unknown  Unknown
castepexe_mpi.exe  00000001401714AC  Unknown             Unknown  Unknown
castepexe_mpi.exe  000000014018690C  Unknown             Unknown  Unknown
castepexe_mpi.exe  00000001404A06E9  Unknown             Unknown  Unknown
castepexe_mpi.exe  0000000140984C85  Unknown             Unknown  Unknown
castepexe_mpi.exe  000000014077BA63  Unknown             Unknown  Unknown
castepexe_mpi.exe  00000001406E33BD  Unknown             Unknown  Unknown
castepexe_mpi.exe  00000001406AAE7C  Unknown             Unknown  Unknown
MPI Application rank 0 exited before MPI_Finalize() with status 157
castepexe_mpi.exe  00000001406A4B0E  Unknown             Unknown  Unknown
castepexe_mpi.exe  000000014000374C  Unknown             Unknown  Unknown
castepexe_mpi.exe  000000014210C28C  Unknown             Unknown  Unknown
castepexe_mpi.exe  0000000141FAA957  Unknown             Unknown  Unknown
kernel32.dll    0000000076EB652D  Unknown             Unknown  Unknown
ntdll.dll       0000000076FEC521  Unknown             Unknown  Unknown

[ Last edited by hwceng0816 on 2012-10-11 at 09:00 ]

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