Atom indexing question

[Conor Abraham]

Hi Gary,

For the October 6th update, were there any changes made to the way atoms are indexed for obtaining the non-bonded parameters from the force field file? My input files seem to run fine on the June 15th version, but I'm getting the a segfault with the latest release. Here's the output when I run it in GDB:

BrownDye 2.0: Version of 20 Oct 2023
Program received signal SIGSEGV, Segmentation fault.
Browndye::MM_Nonbonded_Parameter_Info_Base::MM_Nonbonded_Parameter_Info_Base (this=0x5555557cbff0, _fft=<optimized out>, top_nodes=...)
    at src/forces/other/mm_nonbonded_parameter_info.cc:203
203       pre_lj_params[it0][it1] = param;

If there is any help you (or anyone else) could provide for this it would be much appreciated. I can provide the full backtrace if it would be helpful.

Best,

Conor

[Gary Huber]

Hi, Conor,

I don't remember making any changes on purpose, but I'll take a closer look at the spot where the code crashed; just by coincidence I decided to clean up that part of the code today.

If I can't see anything obvious, I'll get back to you.

Gary

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[Conor Abraham]

Hi Gary,

Thank you so much!

Best,

Conor