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标题: 请教：使用MUA更新Multiwfn时报错 [打印本页]

作者
Author: limen 时间: 2023-4-27 19:11
标题: 请教：使用MUA更新Multiwfn时报错
Executable g16    found in path: /home/limen/gaussian/g16
Executable orca_2mkl found in path: /home/limen/ORCA/ORCA-5.0.2

The following parameters in original settings.ini are:
  iloadGaugeom= 1
  imodlayout= 0
  nthreads=  4
  ompstacksize= 200000000
  gaupath= "/sob/g16/g16"
  cubegenpath= "/sob/g16/cubegen"
  formchkpath= "/sob/g16/formchk"
  orca_2mklpath= "/sob/orca/orca_2mkl"
  isilent= 0

****:-) HURRAY! settings.ini updated NORMALLY****

Make sure all the parameters are set properly.
These parameters in updated settings.ini are:
  iloadGaugeom= 1
  imodlayout= 0
  nthreads=  6
  ompstacksize= 200000000
  gaupath= "/home/limen/gaussian/g16/g16"
  cubegenpath= "/home/limen/gaussian/g16/cubegen"
  formchkpath= "/home/limen/gaussian/g16/formchk"
  orca_2mklpath= "/home/limen/ORCA/ORCA-5.0.2/orca_2mkl"
  isilent= 1

作者
Author: hebrewsnabla 时间: 2023-4-27 19:27
你倒是说说这里面哪句话是报错……

作者
Author: limen 时间: 2023-4-27 19:36

hebrewsnabla 发表于 2023-4-27 19:27
你倒是说说这里面哪句话是报错……

运行MUA  -d1 -w 后，把我3.7版本的Multiwfn删了。并且没有安装3.8,下面是提示信息

Installation done!
Multiwfn has been updated to the latest version from http://sobereva.com/multiwfn/misc/Multiwfn_3.8_dev_bin_Linux.zip
Executable Multiwfn  found in path: /home/limen/Software/Multiwfn_3.7_bin_Linux-2020-Aug-14-2023-Apr-24
══════════════════ ~/.bashrc: ══════════════════
alias mua="bash /home/limen/Multiwfn/MUA"
════════════════════════════════════════════════
Executable g16    found in path: /home/limen/gaussian/g16
Executable orca_2mkl found in path: /home/limen/ORCA/ORCA-5.0.2

The following parameters in original settings.ini are:
  iloadGaugeom= 1
  imodlayout= 0
  nthreads=  4
  ompstacksize= 200000000
  gaupath= "/sob/g16/g16"
  cubegenpath= "/sob/g16/cubegen"
  formchkpath= "/sob/g16/formchk"
  orca_2mklpath= "/sob/orca/orca_2mkl"
  isilent= 0

****:-) HURRAY! settings.ini updated NORMALLY****

Make sure all the parameters are set properly.
These parameters in updated settings.ini are:
  iloadGaugeom= 1
  imodlayout= 0
  nthreads=  6
  ompstacksize= 200000000
  gaupath= "/home/limen/gaussian/g16/g16"
  cubegenpath= "/home/limen/gaussian/g16/cubegen"
  formchkpath= "/home/limen/gaussian/g16/formchk"
  orca_2mklpath= "/home/limen/ORCA/ORCA-5.0.2/orca_2mkl"
  isilent= 1

作者
Author: wzkchem5 时间: 2023-4-27 19:38

limen 发表于 2023-4-27 12:36
运行MUA -d1 -w 后，把我3.7版本的Multiwfn删了。并且没有安装3.8,下面是提示信息

Installation done ...

是不是安装了但是装到了另一个文件夹？

作者
Author: limen 时间: 2023-4-27 19:44

wzkchem5 发表于 2023-4-27 19:38
是不是安装了但是装到了另一个文件夹？

还真是，能改安装目录吗？

作者
Author: wzkchem5 时间: 2023-4-27 19:47

limen 发表于 2023-4-27 12:44
还真是，能改安装目录吗？

MUA的说明里有

作者
Author: limen 时间: 2023-4-27 19:48

wzkchem5 发表于 2023-4-27 19:47
MUA的说明里有

谢谢

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