Multiwfn forum / Multiwfn segmentation fault for linear molecules (e.g. C2N2)

Re: Multiwfn segmentation fault for linear molecules (e.g. C2N2)

dummy@example.com (splinter) — Wed, 16 Dec 2020 18:56:08 +0000

Yeah. It's working with the development version. Thanks a lot.

Re: Multiwfn segmentation fault for linear molecules (e.g. C2N2)

dummy@example.com (sobereva) — Tue, 15 Dec 2020 21:53:15 +0000

It is strange. Please try the latest version of Multiwfn, if it still doesn't work, please send me your files via E-mail, I will have a check.

Re: Multiwfn segmentation fault for linear molecules (e.g. C2N2)

dummy@example.com (splinter) — Tue, 15 Dec 2020 19:04:54 +0000

I already have "ulimit -s unlimited" in my .bashrc file. I am getting this error for only two molecules (out of hundreds) which are both linear. I have used Multiwfn on much larger molecules.

Re: Multiwfn segmentation fault for linear molecules (e.g. C2N2)

dummy@example.com (sobereva) — Tue, 15 Dec 2020 15:14:45 +0000

Usually this is because you didn't properly configure your system. Please carefully check Section 2.1.2 of Multiwfn manual on how to properly set up your system. The most important step is using the "ulimit" command.

Multiwfn segmentation fault for linear molecules (e.g. C2N2)

dummy@example.com (splinter) — Tue, 15 Dec 2020 01:34:31 +0000

I got the following segmentation error while analyzing the .wfx/.fchk file for C2N2. I got a similar error for another molecule which is also linear like C2N2.

Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.7, release date: 2020-Aug-14
Project leader: 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://www.shanxitv.org/multiwfn
Multiwfn English forum: http://www.shanxitv.org/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn

( The number of threads: 4 Current date: 2020-12-14 Time: 20:28:47 )

Please wait...

Total energy: -185.592410351600 Hartree, Virial ratio: 2.00576230
Total/Alpha/Beta electrons: 26.0000 13.0000 13.0000
Number of orbital: 26, Atoms: 4, GTFs: 88
This is unrestricted single-determinant wavefunction
Orbitals from 1 to 13 are alpha type, from 14 to 26 are beta type

Loaded test.wfx successfully!
Formula: C2 N2
Molecule weight: 52.03488
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
Multiwfn 0000000001EC1DE3 Unknown Unknown Unknown
libpthread-2.27.s 0000147D8E0CF8A0 Unknown Unknown Unknown
Multiwfn 0000000000490D04 Unknown Unknown Unknown
Multiwfn 0000000000570741 Unknown Unknown Unknown
Multiwfn 00000000007CED6B Unknown Unknown Unknown
Multiwfn 0000000000430922 Unknown Unknown Unknown
libc-2.27.so 0000147D8DCEDB97 __libc_start_main Unknown Unknown
Multiwfn 0000000000430829 Unknown Unknown Unknown