[gmx-users] Gromacs on GPU

Justin A. Lemkul jalemkul at vt.edu
Fri Jan 27 20:15:40 CET 2012

Matthew Lardy wrote:
> Sorry to hear that, as I have had the same problem for over four
> months (OpenMM 3+, Gromacs 4.5.4+, Cuda 4, etc.).  No one ever got
> back to me, and I just abandoned Gromacs for Amber (who's GPU
> accelerated code base compiles and works).
> I would be interested to hear if the intervening time, if a plan had
> been hatched to make the GPU code production quality.  If that has
> indeed happened.

I don't see a corresponding issue posted to redmine.gromacs.org - has there been 
one filed?  If not, reports often get lost on the mailing list, so the only way 
to ensure action is to post a bug report.

We get junk output with 4.5.4 if the box size is set to zero, for some odd 
reason, though in principle it should be ignored with "pbc = no" in the .mdp 
file.  Using any non-zero box results in usable results.  Our OpenMM version is 
the same, but Cuda is in the 3.x series (can't remember off the top of my head, 



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list