Segmentation fault during gmx lie

User discussions
1

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

Hello.

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.

2

Hello,

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

Can you please open an issue here
(https://gitlab.com/gromacs/gromacs/-/issues) and upload your input
files so we can try to reproduce and fix this?

Thanks!

Paul

3

Thank you for your attention paul.

I just opened an issue and uploaded my input file.
(https://gitlab.com/gromacs/gromacs/-/issues/3547)
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.

Lee