Archive from user: Grégoire Gschwend GROMCAS 2018.2 displays the following error message “Error while launching kernel pme\_solve\_kernel: invalid argument” when launching the simulation with the command: gmx mdrun -v -deffnm nvt -ntmpi 16 -ntomp 2 -npme 1 -pme gpu -nb gpu however, the simulation works fine with: gmx mdrun -v -deffnm nvt -ntmpi 16 -ntomp 2 It seems that the error appears with relatively large systems (box of 10 nm x 10 nm x 40 nm). I could not reproduce the error with a system of 3 nm x 3 nm x 9 nm. *(from redmine: issue id 2779, created on 2018-11-27 by gmxdefault, closed on 2018-12-14)* * Changesets: * Revision aa2305c1ade76cc0c2de9b515ab8d66b6cda26b2 by Berk Hess on 2018-12-05T08:54:07Z: ``` Make large PME grids work on GPU With PME grids with z size larger than 511 too large blocks could be launched causing a cryptic CUDA error. Fixes #2779 Change-Id: I0833609f64ad2e0ad6b7a799cf2b693f2dec3939 ``` * Revision c15057c7d8537a1c7c85ee4d50bae585d76a5e3e by Berk Hess on 2018-12-11T04:20:34Z: ``` Make large PME grids work on GPU With PME grids with z size larger than 511 too large blocks could be launched causing a cryptic CUDA or OpenCL error. Fixes #2779 Change-Id: Ib2376ae0e9d5a338084df8f3a2cf46ca1b711a6a ``` * Uploads: * [nvt_wall.mdp](/uploads/9680a5ea045ac2d3bd510418fe1a3528/nvt_wall.mdp) Parameter file * [nvt.tpr](/uploads/53a620eaa6d974f45fa78955bf05b7ee/nvt.tpr) File generating the error * [em.gro](/uploads/4a8d8797e5cb32f369d85d224271f09f/em.gro) Input configuration for grompp after energy minimisation