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[交流] 【求助】castep计算总是失败，大家帮我分析一下原因

==> Atom  1 of species 1: X Displacement = -1*0.0053A
Out of RAM for coeffs in wave_allocate_wv
Out of RAM for coeffs in wave_allocate_wv
[1] MPI Abort by user Aborting program !
[1] Aborting program!
forrtl: severe (47): write to READONLY file, unit 60, file C:\PROGRA~1\Accelrys\MATERI~1.1\Gateway\root_default\dsd\jobs\PXGX0\killfile
Image             PC       Routine          Line       Source
castepexe_mpi.exe  00AB6CC2  Unknown             Unknown  Unknown
castepexe_mpi.exe  00AB3F50  Unknown             Unknown  Unknown
castepexe_mpi.exe  00A42B9E  Unknown             Unknown  Unknown
castepexe_mpi.exe  00A427BB  Unknown             Unknown  Unknown
castepexe_mpi.exe  00A246D1  Unknown             Unknown  Unknown
castepexe_mpi.exe  009F8E7B  Unknown             Unknown  Unknown
castepexe_mpi.exe  009F8EAF  Unknown             Unknown  Unknown
castepexe_mpi.exe  008BF751  Unknown             Unknown  Unknown
castepexe_mpi.exe  0059C552  Unknown             Unknown  Unknown
castepexe_mpi.exe  0055213A  Unknown             Unknown  Unknown
castepexe_mpi.exe  0060CFC2  Unknown             Unknown  Unknown
castepexe_mpi.exe  0060FBBC  Unknown             Unknown  Unknown
castepexe_mpi.exe  006035A6  Unknown             Unknown  Unknown
castepexe_mpi.exe  00468F71  Unknown             Unknown  Unknown
castepexe_mpi.exe  004021F7  Unknown             Unknown  Unknown
castepexe_mpi.exe  00ABE578  Unknown             Unknown  Unknown
castepexe_mpi.exe  00A904BB  Unknown             Unknown  Unknown
kernel32.dll    7C817077  Unknown             Unknown  Unknown
提示如上，大家帮我看看是什么原因，谢谢啦！

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