[gmx-users] Gromacs on GPU

Benjamin Hall benjamin.a.hall at ucl.ac.uk
Sat Jan 28 20:32:44 CET 2012

Justin A. Lemkul wrote:
> 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, 
> sorry).

I've tried setting the box size in the gro file but that doesn't seem to work (100x100x100nm). Which compiler did you use? I realise that this is an unlikely source of trouble but it's another variable to eliminate in testing.

I'll update issue 568 on redmine, which has been closed but appears to be this problem.

Thanks & best wishes


Dr Benjamin A Hall
Centre for Computational Science, Department of Chemistry, UCL
benjamin.a.hall at ucl.ac.uk

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