Error when using a large PME grid on a GPU - Redmine #2779
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 aa2305c1 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 c15057c7 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 Parameter file
- nvt.tpr File generating the error
- em.gro Input configuration for grompp after energy minimisation