> Do you get the same effects if you run a "normal" simulation on CPU and not > GPU? That information would be critical for properly diagnosing what's > going on. If it's not GPU-specific, in all likelihood whatever you're doing > is incorrect somewhere along the way.
Folllowing up on this -- if it's not the same trajectory as the CPU to within single precision, then something is wrong. So the energies should be the same to 5 digits for the first time steps, and then gradually drift away. If it's not the same for the first 5-10 steps, then there is something going wrong with the GPU code or the setup for the GPU code. -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
