Hi all, I've been running 5fs timestep simulations successfully without gpus (united-atom, HEAVYH). When continuing the same simulations on a gpu cluster utilising the verlet cutoff-scheme they crash within 20 steps. Reducing the timestep to 2fs runs smoothly, however I noticed the message:
Making this change manually led to crashing simulations as nstcalclr, nsttcouple and nstpcouple default to the value of nstlist. After defining them all separately I was able to determine that the simulation exploding was dependent entirely on nstpcouple and by lowering it to 5 (from the default 10) I was able to run simulations at a 5fs timestep. So, my questions: Is lowering nstpcouple a legitimate solution or just a bandaid? The simulation runs with nstcalclr and nsttcouple set to 50 along with nstlist. Is nstlist the only setting that should be increased when utilising gpus? Thanks in advance, -Trayder P.S. The working mdp file: -- View this message in context: http://gromacs.5086.x6.nabble.com/Effect-of-pressure-coupling-frequency-on-gpu-simulations-tp5008439.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
