DAMAVER error

[franke-biosaxs]

On 2024-03-12 20:55:16, user LFRodrigues wrote:

Hi all,

I have just downloaded the recent release of ATSAS and was trying to calculate an ab initio model for my protein, but on DAMAVER I have faced some errors which have led the process to be aborted. I am sending prints below so it's easier, but seems to be something with the superposition step, in lines 99 of structure_superposition_homogenous_coordinates.f90, and lines 181, 184 and 192 of structure_superposition_fsc.f90 :
Maybe I can change some parameters to run it with no problems? I have tried running from the terminal and had the same problem. I am attaching the set of data and the gnom file I have used if someone wants to double check (there may be some aggregates, but I have had this problem for other data too).

Best,

Luiz

Attachments:

• 29854_7f1e905d5c3ad40cf4af991126a3264d.png
• 29854_ddf9470a4458774c401b2279e2ed4f6f.png
• 29854_4b6ad5c490632830d753c26729fd1be9.dat
• 29854_a04d956f72282e9dee0254ca21e1f062.out

[franke-biosaxs]

On 2024-03-14 14:29:08, user franke wrote:

Hi there. Thanks for the report.

I ran your .out file through the development version of ATSAS (4.0.0, too be released soon) and it works fine. However, it may also be related to your particular models. If you want, feel free to send them to me at: my-forum-username AT biosaxs DOT com. I run them through damaver and check if something else comes up and send you back the results.

HTH.