[gmx-users] Error while launching kernel pme_solve_kernel: invalid argument

[Gschwend Grégoire]

Hello everyone,


I have the following error message when I try to run a simulation with walls, 2D periodic boundary conditions and 3dc Ewald geometry with Gromacs 2018.2.


"Error while launching kernel pme_solve_kernel: invalid argument"


This error only appears when I try to use a separate pme rank running on GPU. The command is the following:


" gmx mdrun -v -deffnm input -ntmpi 16 -ntomp 2 -npme 1 -pme gpu -nb gpu"


Without a separate pme rank on GPU the simulation works fine, much slower however.


Is this a bug or a limitation of Gromacs with the 3dc Ewald ?


Thank you for your help and best regards !