GROMACS version: 2020.2
GROMACS modification: No
I’ve been trying to run the output from Charmm-gui’s membrane builder using 2 GPUs.
My problem is arising during the minimization step thus far:
Input:
gmx_gpu mdrun -v -ntmpi 1 -nb gpu -bonded gpu -pme -gpu -npme 1 -deffnm step6.0_minimization
Error:
Feature not implemented:
Cannot compute PME interactions on a GPU, because PME GPU does not support not
a dynamical integrator.
Input removing PME calculation:
gmx_gpu mdrun -v -ntmpi 1 -nb gpu -bonded gpu -deffnm step6.0_minimization
Error:
Inconsistency in user input:
Bonded interactions on the GPU were required, but not supported for these
simulation settings. Change your settings, or do not require using GPUs.
Here is my mdp input:
define = -DPOSRES -DPOSRES_FC_BB=4000.0 -DPOSRES_FC_SC=2000.0 -DPOSRES_FC_LIPID=1000.0 -DDIHRES -DDIHRES_FC=1000.0
integrator = steep
emtol = 1000.0
nsteps = 5000
nstlist = 10
cutoff-scheme = Verlet
rlist = 1.2
vdwtype = Cut-off
vdw-modifier = Force-switch
rvdw_switch = 1.0
rvdw = 1.2
coulombtype = pme
rcoulomb = 1.2
;
constraints = h-bonds
constraint_algorithm = LINCS
Any feed back or help would be appreciated to at least point me in the right direction. As I havent been able to pinpoint it through googling.