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

Gschwend Grégoire gregoire.gschwend at epfl.ch
Tue Nov 27 10:05:24 CET 2018

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 !

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