Hey, We ran a quick simulation of a box of 884 spce water model using Gromacs 2020 on a workstation with an RTX 2080 card. The water box was generated using gmx solvate command. The whole simulation is 10 ns NPT + 10 ns NVT. The self-diffusion coefficient is D[ OW] = 23.5350 (+/- 11.1866) (1e-5 cm^2/s) if the MD simulation uses the "-update gpu" option The value turns to normal as D[ OW] = 2.5914 (+/- 0.0069) (1e-5 cm^2/s) without the "-update gpu" option.
Just wondering if anyone observed similar things. Best, Qing -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
