Using Andersen-massive returns "Andersen temperature control does not work with constraints"

User discussions
1

GROMACS version: 2023.3, 2023.4, 2024.2
GROMACS modification: No

Dear developers and community of GROMACS,

I’m running into the following unexpected behaviour: when specifying the use of Andersen-massive in the mdp file, grompp complains that I should not use Andersen temperature control, but Andersen-massive. Has anyone run into this problem?

This is the command I’m running:

gmx grompp -f settings.mdp -c thp2.gro -p thp2.top -o thp2.tpr

and I get:

>                       :-) GROMACS - gmx grompp, 2023.4 (-:
> 
> Executable:   /home/mpalermo/.local/gromacs-2023.4/bin/gmx
> Data prefix:  /home/mpalermo/.local/gromacs-2023.4
> Working dir:  /home/mpalermo/atomic_tasks/000-019/thp_2/3-minimization/1-qforce/test
> Command line:
>   gmx grompp -f settings.mdp -c thp2.gro -p thp2.top -o thp2.tpr
> 
> 
> ERROR 1 [file settings.mdp]:
>   Andersen temperature control does not work with constraints. Use
>   Andersen-massive instead
> 
> Setting the LD random seed to 1065089999
> 
> Generated 0 of the 6 non-bonded parameter combinations
> Generating 1-4 interactions: fudge = 0.5
> 
> Generated 6 of the 6 1-4 parameter combinations
> 
> Excluding 3 bonded neighbours molecule type 'thp_2'
> 
> turning H bonds into constraints...
> 
> -------------------------------------------------------
> Program:     gmx grompp, version 2023.4
> Source file: src/gromacs/gmxpreprocess/grompp.cpp (line 2198)
> 
> Fatal error:
> There was 1 error in input file(s)
> 
> For more information and tips for troubleshooting, please check the GROMACS
> website at https://manual.gromacs.org/current/user-guide/run-time-errors.html
> -------------------------------------------------------

You can find here the settings, structure (remove the .dat extension) and topology files:

Maybe I’m overlooking something trivial, but I don’t see where is the problem with my input file. Trying the same input file with GROMACS 2021 works without any issue.

Any input in solving this issue would be very much appreciated!

Thanks for your help,

Mattia F. Palermo

2

Good to mention here that an issue was filed (and a fix uploaded):