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,
sorry).
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
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
