From: Michael Doig (m.doig_at_sms.ed.ac.uk)
Date: Tue Jan 24 2012 - 08:00:46 CST

On 24/01/12 13:13, Axel Kohlmeyer wrote:
> On Jan 24, 2012, at 7:46 AM, Michael Doig<m.doig_at_sms.ed.ac.uk> wrote:
>
>> I use the topotools plugin to generate LAMMPS topology data from an XYZ input file. I am using the newest version of topotools1.2 with VMD1.9.
>>
>> I have had no issues using it in the past for systems of smaller size.
>>
>> I have tried to use it for a system of approx ~380k atoms. I use the commands:
>> topo retypebonds
>> topo guessangles
>> topo guessdihedrals
>>
>> which works fine, but then when I try to write the LAMMPS data file (topo writelammpsdata<FILENAME>), VMD always segfaults. (No other error message - just Segmentation Fault)
>>
>> Is this a VMD issue, a topotools issues, or will it just not work for systems of this size?
>
> Please try again with the latest VMD beta version.
>
> Axel
>
>
I tried the new beta version of VMD and get the same result. I tried it
with both the bundled version of topotools (not sure which version), and
the newest version from your website (topotools-1.2-20120114), but it
continues to segfault, at the writelammpsdata stage.

>> Thanks,
>> Michael
>>
>> --
>> The University of Edinburgh is a charitable body, registered in
>> Scotland, with registration number SC005336.
>>

-- 
The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.