Segmentation fault during gmx lie

GROMACS version: 2020
GROMACS modification: No
Here post your question :


When I try the gmx lie, I’m always facing with this error.
'Command line:
gmx lie -f ie.edr -Elj -5.88157 -Eqq 48.1747 -ligand chain_b

Opened ie.edr as single precision energy file
Segmentation fault’

I cannot find what is matter.
Can you tell me how i can figure it out?

Thank you.


this sounds like a bug, the program shouldn’t segfault on user input.

Can you please open an issue here
( and upload your input
files so we can try to reproduce and fix this?



Thank you for your attention paul.

I just opened an issue and uploaded my input file.
Is it sufficient to upload only the ‘ie.edr’ file?
If it is better to upload any files for generating ‘ie.edr’, I’m willing to upload them too.

Thank you.