In running a model of poloxamer in water I encountered the following error
“Fatal error: One or more interactions were assigned to multiple domains of the domain decompostion. Please report this bug.”
I am most willing to send whatever files requested, just tell me what you need, how to best attach files, in the event you want to follow-up on the error.
Basics: 60k water, 2k polymer 40 NaCl, Gromacs 2021.3, 2 x RTX3090 AMD 32 core.
run command: gmx mdrun -deffnm PLXw.nvt -nb gpu -ntomp 4 -ntmpi 4 -rdd 3 -nsteps 1000000
***************not well equilibrated **************
Regards,
Paul
Hi,
In general, to report a bug to you can open an issue on GROMACS gitlab GROMACS · GitLab. Before check if someone else did already reported a issue (check both open and close issue). Maybe the problem is already solved in the new release.
Otherwise open an issue and label it as bug, provide the information on the version, and report the issue you got and add the input files to make the problem reproducible.
The report should include a general description of the problem with GROMACS indicating both the expected behavior and the actual outcome. If the issue causes program crashes, the report should indicate where the crash happens and if possible include the stack trace right up to the crash. All bugs should include the necessary information for the developers to reproduce the errors, including if needed minimal input files (*tpr, *top, *mdp, etc), run commands or minimal version of run scripts, how you compiled GROMACS and if possible the system architecture.
\Alessandra