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