[gmx-users] gromacs 5.1.2 mdrun can't detect GPU

Téletchéa Stéphane stephane.teletchea at univ-nantes.fr
Fri Apr 22 18:40:27 CEST 2016

Le 22/04/2016 14:33, Szilárd Páll a écrit :
> Additionally, I suggest amending the post to note that the GDK and NVML
> that's picked up from it is optional and it is only useful with
> Quadro/Tesla cards.

Dear Szilárd,

I hope I'll find time to produce a proper bug report, but using the 
Ubuntu binaries
with the ubuntu cuda runtime (so exact same version) 352.xx (same for 
cuda and nvidia driver),
gromacs failed to detect the GPU. Up-to-now I have not traced down where 
the problems lies.

This was I think already stated in the previous entry (section at the 
end: To sum up*
avoid ubuntu packages and install upstream drivers and dependencies*.)

But since it seems not clear enough I have corrected some typos and 
added the disclaimer
as requested. I hope Gromacs developper do not feel "angry", this was 
not my goal, I am a long
term GNU/Linux contributor and keen to echaustive bug reports. This 
article was more a short recipe
to get it working and not a complaint.

I hope the clarifications on the web site are now better, and this it 
may help others
in getting a proprely working installation ...



Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein Design In Silico
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