Thanks. Tried that as @MagnusL suggested above already which resulted in the same error reported 5 minutes ago.
My apologies, the previous test with changed barostat (c-rescale), tau_t (1) and tau_p (5) ended in the same error 719, not as I first reported (700, forgot to rerun grompp). I have revised the above message.
I tried extending both NVT and NPT from 100 ps to 10 ns. Both completed without issues. I next tried 100-ns MD (original md.mdp parameters), still got cuda error 719. I then reran an extended NPT to 100 ns (with your suggested modifications, i.e. c-rescale, tau_t=1,1; tau_p=5). The same cuda error occurred after 20 ns. So, it happens during equilibration and under positional restraints.
Thank you @hess @MagnusL for ideas. I think I’ll stop here for the time being. Issues remain unresolved.
What do you mean with equilibration and positional restraints?
Do both runs use position restraints? What ref-coord-scaling did you choose?
Both NVT and NPT were run with positional restraints of 1000,1000,1000 on all protein atoms. “refcoord_scaling = com” in NPT.
Could load upload a plot of the volume of the system over time?
That looks fully normal. Unfortunately I currently have no further ideas of how to find the cause of this.
Many thanks for looking into this and all the discussions. We’ll leave this for now.
