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

[Gschwend Grégoire]

Ok, thank you for you help. I just opened an issue on https://redmine.gromacs.org, with a description of the error and the .mdp and .tpr files.


It seems that the error appears with large systems, I will work with a smaller box for the moment...

________________________________
De : gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> de la part de Mark Abraham <mark.j.abraham at gmail.com>
Envoyé : mardi 27 novembre 2018 11:37:49
À : gmx-users at gromacs.org
Cc : gromacs.org_gmx-users at maillist.sys.kth.se
Objet : Re: [gmx-users] Error while launching kernel pme_solve_kernel: invalid argument

Hi,

That could well be a bug. If things are not supported then we intend to
give a clear report about what and why. Can you please open an issue at
https://redmine.gromacs.org and attach at least your .tpr (and preferably
grompp inputs).

Mark

On Tue, Nov 27, 2018 at 10:05 AM Gschwend Grégoire <
gregoire.gschwend at epfl.ch> wrote:

> 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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