Sorry for the delay, but I used gcc version 4.1.2 20080704 to compile our version of "GPU" enabled gromacs.
Matt On Sat, Jan 28, 2012 at 11:32 AM, Benjamin Hall <[email protected]> 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 > .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 > > Ben > > > -- > Dr Benjamin A Hall > Centre for Computational Science, Department of Chemistry, UCL > [email protected] > > > > > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
