Multiwfn forum

splinter

Member

Registered: 2020-12-15

Posts: 8

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

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://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,639

Website

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

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.

splinter

Member

Registered: 2020-12-15

Posts: 8

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

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.

Last edited by splinter (2020-12-15 19:07:47)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,639

Website

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

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.

splinter

Member

Registered: 2020-12-15

Posts: 8

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

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