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标题: Multiwfn使用求助，OMP：Error34 [打印本页]

作者
Author: Priscilla 时间: 2023-9-20 20:36
标题: Multiwfn使用求助，OMP：Error34
本帖最后由 Priscilla 于 2023-9-20 20:42 编辑

如题，我在超算服务器上安装了Multiwfn 如果命令Multiwfn /home/liuyongsheng/yip/Gaussian/Gaussian_f1/f1.fchk产生如下报错
Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2023-Sep-9
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
      Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
Multiwfn official website: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn

( Number of parallel threads: 4  Current date: 2023-09-20  Time: 20:32:32 )

Please wait...
Loading various information of the wavefunction
The highest angular moment basis functions is F
Loading basis set definition...
Loading orbitals...
Converting basis function information to GTF information...
Back converting basis function information from Cartesian to spherical type...
Generating density matrix based on SCF orbitals...
OMP: Error #34: System unable to allocate necessary resources for OMP thread:
OMP: System error #11: Resource temporarily unavailable
OMP: Hint Try decreasing the value of OMP_NUM_THREADS.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
Multiwfn_noGUI    0000000001FFEC24  Unknown             Unknown  Unknown
libpthread-2.28.s  00001543C73C2C20  Unknown             Unknown  Unknown
libc-2.28.so    00001543C702237F  gsignal             Unknown  Unknown
libc-2.28.so    00001543C700CDB5  abort                Unknown  Unknown
Multiwfn_noGUI    0000000001BD85F3  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000001BC5766  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000001C25529  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000001BCDC5A  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000001BD3497  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000001BD20C7  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000001BA0155  Unknown             Unknown  Unknown
Multiwfn_noGUI    00000000010CA802  Unknown             Unknown  Unknown
Multiwfn_noGUI    00000000010CA3F9  Unknown             Unknown  Unknown
Multiwfn_noGUI    00000000010BFAA9  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000000442FBF  Unknown             Unknown  Unknown
Multiwfn_noGUI    000000000054A6C5  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000000775084  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000000709872  Unknown             Unknown  Unknown
Multiwfn_noGUI    000000000084ADB5  Unknown             Unknown  Unknown
Multiwfn_noGUI    000000000042B922  Unknown             Unknown  Unknown
libc-2.28.so    00001543C700E493  __libc_start_main    Unknown  Unknown
Multiwfn_noGUI    000000000042B829  Unknown             Unknown  Unknown
Aborted (core dumped)

如果先命令行输入Multiwfn再输入文件路径则会出现Albeit "formchkpath" parameter in settings.ini has been defined, the formchk executable file cannot be located, therefore the .chk file cannot be directly opened by Multiwfn，可是我的账号文件夹没有安装Gaussian
请教老师们应该如何解决

作者
Author: sobereva 时间: 2023-9-20 22:13
f1.fchk文件有多大？载入自带的examples目录下的比较小的fch文件能否成功？

Multiwfn没法直接载入chk文件，你试图直接载入chk文件才会有那种提示

作者
Author: Priscilla 时间: 2023-9-20 22:39

sobereva 发表于 2023-9-20 22:13
f1.fchk文件有多大？载入自带的examples目录下的比较小的fch文件能否成功？

Multiwfn没法直接载入chk文 ...

老师好，大约150MB，载入example的150kb Au_def2tzvp也失败了

作者
Author: sobereva 时间: 2023-9-21 01:37
检查当前用户的.bashrc里有没有按Multiwfn手册2.1.2节说的恰当设置OMP_STACKSIZE=

作者
Author: Priscilla 时间: 2023-9-21 11:36

sobereva 发表于 2023-9-21 01:37
检查当前用户的.bashrc里有没有按Multiwfn手册2.1.2节说的恰当设置OMP_STACKSIZE=

老师好，服务器是52核192GB内存，OMP的那行参数我一开始设成了180G，现在改为3.5G可以正常运作了，但我不知道这样设能不能发挥服务器最大作用，请老师指教一下

作者
Author: sobereva 时间: 2023-9-22 02:44

Priscilla 发表于 2023-9-21 11:36
老师好，服务器是52核192GB内存，OMP的那行参数我一开始设成了180G，现在改为3.5G可以正常运作了，但我不 ...

那个设的是每个OpenMP线程能用的内存上限，不是总内存

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