Free energy perturbation for mass and constraints are not supported

User discussions
1 
GROMACS version: 2021
GROMACS modification: No

Hi, when I set -update gpu with mdrun, an error raised:

Inconsistency in user input:
Update task on the GPU was required,
but the following condition(s) were not satisfied:
Free energy perturbation for mass and constraints are not supported.

Here is my .mdp file, I think I’ve set the mass and restrained lambda to zero, why did this error raised?

Production_158.mdp (4.6 KB)

2

Can anyone help? here is the files I used.
morph.top (35.3 KB)
Production_0.mdp (1.7 KB)

3

Hi,
In the topology you perturb Carbon mass to hydrogen mass,
mass-lambdas = 0 0 etc is assigning a lambda value = zero.
I guess that it is the reason of the error. You can try to run on CPU.
Best regards
Alessandra

1 Like
4

Thanks @alevilla