[gmx-users] Effect of pressure coupling frequency on gpu simulations

[Trayder]

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:







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