How can I speak to the developers?

User discussions
1

GROMACS version: 2016.3
GROMACS modification: No
Here post your question

I need to talk to the developers. I do not know how.

I get this error:
OpenMP threads have been requested with cut-off scheme Group, but these are
only supported with cut-off scheme Verlet

This happens only in plumed supported version.

Do you know the reason?

Can I do anything about it?

Otherwise, I cannot run Buck.ham potential.

Thanks
Eliza

2

I am not a developer, but your best bet to get answers is most likely this forum.

That GROMACS versions is extremely old and not supported anymore. The group scheme is also not supported anymore and Buckingham has not (yet?) been written for more recent versions, so as you know you can’t run Buckingham potential simulations anymore. One thing you can do is try to fit the B potential with a Lennard-Jones one. If the fit is good enough you can then stick to LJ and newer GROMACS versions.

Another couple of points: what command are you using to run the simulation? And why GROMACS 2016? I think the group scheme was deprecated later (~2019ish). Have you tried with an old GROMACS version but more recent, like 2018? Does the error persist?

3

see…it does not make sense to me.

I even run a job some months ago in 2018.3

while I was getting the error in other versions.

Now, even 2018.3 does not work.

Why are not they supported by openMP when they get older?

Even the simple mdrun command line does not work.

4

What do you mean it doesn’t work anymore? Have you recompiled the tpr with another version? Did you change some parameters in the mdp?