[gmx-users] Gromacs on GPU
mlardy at gmail.com
Tue Jan 31 22:13:26 CET 2012
Sorry for the delay, but I used gcc version 4.1.2 20080704 to compile
our version of "GPU" enabled gromacs.
On Sat, Jan 28, 2012 at 11:32 AM, Benjamin Hall
<benjamin.a.hall at ucl.ac.uk> wrote:
> 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
> file. Using any non-zero box results in usable results. Our OpenMM version
> the same, but Cuda is in the 3.x series (can't remember off the top of my
> 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
> 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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