GROMACS version: 2022,1

GROMACS modification: No

Hi :)

I’m trying to run my MD on our GPU node and I’m facine a problem with `-update gpu`

: I have the following issue :

```
Inconsistency in user input:
Update task on the GPU was required,
but the following condition(s) were not satisfied:
The number of coupled constraints is higher than supported in the GPU LINCS
code.
```

I saw it is link to the LINCS parameters, so I put “constraints=none” to try but it doesn’t work either.

So my question is : What are the correct parameters to fully the the MD on GPU :) ?

Here’s my MDP parameters if you need :

```
integrator = md ; leap-frog algorithm
nsteps = 500000 ; 0.002 * 500000.0 = 1000.0 ps or 1.0 ns
dt = 0.002 ; 2 fs
; Output control
nstxout = 10000 ; save coordinates every 10 ps
nstvout = 10000 ; save velocities every 10 ps
nstxtcout = 10000 ; xtc compressed trajectory output every 10 ps
nstenergy = 10000 ; save energies every 10 ps
nstlog = 10000 ; update log file every 10 ps
nstcomm = 1000 ; center of mass motion removal
; Bond parameters
constraint_algorithm = lincs ; holonomic constraints
constraints = h-bonds ; (even heavy atom-bH bonds) constrained
lincs_iter = 1 ; accuracy of LINCS
lincs_order = 4 ; also related to accuracy
; Neighborsearching
ns_type = grid ; search neighboring grid cells
nstlist = 25 ; with Verlet lists the optimal nstlist is >= 10, with GPUs >= 20.
rlist = 1.0 ; short-range neighborlist cutoff (in nm)
rcoulomb = 1.0 ; short-range electrostatic cutoff (in nm)
rvdw = 1.0 ; short-range van der Waals cutoff (in nm)
rlistlong = 1.0 ; long-range neighborlist cutoff (in nm)
cutoff-scheme = Verlet
; Electrostatics
coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics
pme_order = 4 ; cubic interpolation
fourierspacing = 0.16 ; grid spacing for FFT
; Temperature coupling is on
tcoupl = V-rescale ; v-rescale is used now to have a canonical space
tc-grps = Protein Non-Protein ; two coupling groups - more accurate
tau_t = 0.1 0.1 ; time constant, in ps
ref_t = 300 300 ; reference temperature, one for each group,in K
; Pressure coupling is on
pcoupl = Parrinello-Rahman ; pressure coupling is on for NPT
pcoupltype = isotropic ; uniform scaling of box vectors
tau_p = 2.0 ; time constant, in ps
ref_p = 1.0 ; reference pressure, in bar
compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1
; Periodic boundary conditions
pbc = xyz ; 3-D PBC
; Dispersion correction
DispCorr = EnerPres ; account for cut-off vdW scheme
; Velocity generation
gen_vel = no ; Velocity generation is off
gen_temp = 300 ; reference temperature, for protein in K
```