Hi, I compiled mdrun-gpu and tried some waterbox systems with different atoms counts.
atoms | GPU | CPU 2.400 | 1.015s | 774s 4.800 | 1.225s | 1.202s 9.600 | 1.142s | 1.353s 19.200 | 2.984s | 2.812s Why does the system with 9.600 atoms finish faster than the one with 4.800? I tripple checked the simualtions and even GROMACs tells me that the atom count in the system is like above. So I think no mistaken there. A diff of md.log only shows differences in output values for each step. Is there any explanation for this behaviour? Christian -- 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
