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标题: 求助：用VASP优化结构任务中断报错 [打印本页]

作者
Author: Wenlin 时间: 2025-3-17 15:07
标题: 求助：用VASP优化结构任务中断报错
测试改了很多参数都解决不了，附上了相关输入文件，麻烦各位老师帮我看一下错误在哪里
报错内容：LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000001E4160A  Unknown             Unknown  Unknown
libc.so.6       00007FA07F63E6F0  Unknown             Unknown  Unknown
vasp             000000000096B0BE  Unknown             Unknown  Unknown
vasp             0000000001196C99  Unknown             Unknown  Unknown
vasp             000000000123B663  Unknown             Unknown  Unknown
vasp             0000000001E0D3E1  Unknown             Unknown  Unknown
vasp             0000000001DE5AB5  Unknown             Unknown  Unknown
vasp             0000000000408462  Unknown             Unknown  Unknown
libc.so.6       00007FA07F629590  Unknown             Unknown  Unknown
libc.so.6       00007FA07F629640  __libc_start_main    Unknown  Unknown
vasp             0000000000408365  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000001E4160A  Unknown             Unknown  Unknown
libc.so.6       00007F2FBF83E6F0  Unknown             Unknown  Unknown
vasp             000000000096B0BE  Unknown             Unknown  Unknown
vasp             0000000001196C99  Unknown             Unknown  Unknown
vasp             000000000123B663  Unknown             Unknown  Unknown
vasp             0000000001E0D3E1  Unknown             Unknown  Unknown
vasp             0000000001DE5AB5  Unknown             Unknown  Unknown
vasp             0000000000408462  Unknown             Unknown  Unknown
libc.so.6       00007F2FBF829590  Unknown             Unknown  Unknown
libc.so.6       00007F2FBF829640  __libc_start_main    Unknown  Unknown
vasp             0000000000408365  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000001E4160A  Unknown             Unknown  Unknown
libc.so.6       00007FCA5E83E6F0  Unknown             Unknown  Unknown
vasp             000000000096B0BE  Unknown             Unknown  Unknown
vasp             0000000001196C99  Unknown             Unknown  Unknown
vasp             000000000123B663  Unknown             Unknown  Unknown
vasp             0000000001E0D3E1  Unknown             Unknown  Unknown
vasp             0000000001DE5AB5  Unknown             Unknown  Unknown
vasp             0000000000408462  Unknown             Unknown  Unknown
libc.so.6       00007FCA5E829590  Unknown             Unknown  Unknown
libc.so.6       00007FCA5E829640  __libc_start_main    Unknown  Unknown
vasp             0000000000408365  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000001E4160A  Unknown             Unknown  Unknown
libc.so.6       00007F5B2CE3E6F0  Unknown             Unknown  Unknown
vasp             000000000096B0BE  Unknown             Unknown  Unknown
vasp             0000000001196C99  Unknown             Unknown  Unknown
vasp             000000000123B663  Unknown             Unknown  Unknown
vasp             0000000001E0D3E1  Unknown             Unknown  Unknown
vasp             0000000001DE5AB5  Unknown             Unknown  Unknown
vasp             0000000000408462  Unknown             Unknown  Unknown
libc.so.6       00007F5B2CE29590  Unknown             Unknown  Unknown
libc.so.6       00007F5B2CE29640  __libc_start_main    Unknown  Unknown
vasp             0000000000408365  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000001E4160A  Unknown             Unknown  Unknown
libc.so.6       00007F8B3123E6F0  Unknown             Unknown  Unknown
vasp             000000000096B0BE  Unknown             Unknown  Unknown
vasp             0000000001196C99  Unknown             Unknown  Unknown
vasp             000000000123B663  Unknown             Unknown  Unknown
vasp             0000000001E0D3E1  Unknown             Unknown  Unknown
vasp             0000000001DE5AB5  Unknown             Unknown  Unknown
vasp             0000000000408462  Unknown             Unknown  Unknown
libc.so.6       00007F8B31229590  Unknown             Unknown  Unknown
libc.so.6       00007F8B31229640  __libc_start_main    Unknown  Unknown
vasp             0000000000408365  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000001E4160A  Unknown             Unknown  Unknown
libc.so.6       00007FD9D723E6F0  Unknown             Unknown  Unknown
vasp             000000000096B0BE  Unknown             Unknown  Unknown
vasp             0000000001196C99  Unknown             Unknown  Unknown
vasp             000000000123B663  Unknown             Unknown  Unknown
vasp             0000000001E0D3E1  Unknown             Unknown  Unknown
vasp             0000000001DE5AB5  Unknown             Unknown  Unknown
vasp             0000000000408462  Unknown             Unknown  Unknown
libc.so.6       00007FD9D7229590  Unknown             Unknown  Unknown
libc.so.6       00007FD9D7229640  __libc_start_main    Unknown  Unknown
vasp             0000000000408365  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000001E4160A  Unknown             Unknown  Unknown
libc.so.6       00007F52BF63E6F0  Unknown             Unknown  Unknown
vasp             000000000096B0BE  Unknown             Unknown  Unknown
vasp             0000000001196C99  Unknown             Unknown  Unknown
vasp             000000000123B663  Unknown             Unknown  Unknown
vasp             0000000001E0D3E1  Unknown             Unknown  Unknown
vasp             0000000001DE5AB5  Unknown             Unknown  Unknown
vasp             0000000000408462  Unknown             Unknown  Unknown
libc.so.6       00007F52BF629590  Unknown             Unknown  Unknown
libc.so.6       00007F52BF629640  __libc_start_main    Unknown  Unknown
vasp             0000000000408365  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000001E4160A  Unknown             Unknown  Unknown
libc.so.6       00007FC02FE3E6F0  Unknown             Unknown  Unknown
vasp             000000000096B0BE  Unknown             Unknown  Unknown
vasp             0000000001196C99  Unknown             Unknown  Unknown
vasp             000000000123B663  Unknown             Unknown  Unknown
vasp             0000000001E0D3E1  Unknown             Unknown  Unknown
vasp             0000000001DE5AB5  Unknown             Unknown  Unknown
vasp             0000000000408462  Unknown             Unknown  Unknown
libc.so.6       00007FC02FE29590  Unknown             Unknown  Unknown
libc.so.6       00007FC02FE29640  __libc_start_main    Unknown  Unknown
vasp             0000000000408365  Unknown             Unknown  Unknown

作者
Author: kilig 时间: 2025-3-19 08:55
可能是你的服务器默认的堆栈太小了
ulimit -s unlimited
用上面这个命令解除限制试一试

作者
Author: Wenlin 时间: 2025-3-21 11:26

kilig 发表于 2025-3-19 08:55
可能是你的服务器默认的堆栈太小了
ulimit -s unlimited
用上面这个命令解除限制试一试

加了命令以后问题解决了谢谢老师！

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