Error: SIGSEGV, segmentation fault occurred

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guilherme.canella
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Error: SIGSEGV, segmentation fault occurred

Post by guilherme.canella » 20 Nov 2018, 17:32

Hi guys,

I've already seen this problem here in the forum but there was no solution. Could someone help me? I am a beginner in Dalton program. I am trying to run a two-photon calculation for a specific bichalcone. Thank you in advance.
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bich-R2-mpi.out
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2PA_bich-R2.out
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magnus
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Re: Error: SIGSEGV, segmentation fault occurred

Post by magnus » 20 Nov 2018, 17:50

Most likely it is because you are giving the coordinates in ångström, while the default unit in Dalton is bohr. You can fix it by adding Angstrom in line 5 of your molecule input file, e.g.:

Code: Select all

Atomtypes=4 Angstrom
Dalton gives you a warning that this might be the problem. If you look in bich-R2-mpi.out file, you will see the following:
592:@ WARNING: Number of short HX and YX bond lengths: 23 22
593:@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
594:@ WARNING: but "Angstrom" was not specified in .mol file

guilherme.canella
Posts: 2
Joined: 14 Nov 2018, 22:32
First name(s): Guilherme
Middle name(s): Arantes
Last name(s): Canella
Affiliation: UNESP
Country: Brazil

Re: Error: SIGSEGV, segmentation fault occurred

Post by guilherme.canella » 22 Nov 2018, 17:45

Unfortunately, that is not the problem. I tried again with the word "Angstrom" but the output returned the same error.

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magnus
Posts: 461
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: Error: SIGSEGV, segmentation fault occurred

Post by magnus » 22 Nov 2018, 22:37

In that case, I suggest that you first of all update to the latest release of Dalton (2018.0). Using this version I was able to get past the point where it fails for you (when including the "Angstrom").

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