Hello, @hess ,
When I started the calculation only with the CPU using the command
gmx mdrun -v -deffnm 300 -bonded cpu -pme cpu -nb cpu -s topol.tpr -cpi 300.cpt
The speed is much slower, and the calculation is stable for 200 ns. I did not perform the simulation for longer.
This error occurs 100–150 ns after the simulation begins. Yes, I initially tried to start the simulation using the CPU and then switched to the GPU. However, the error did not disappear.
I also tried changing the screen lock time, as suggested here Fatal error: Unexpected cudaStreamQuery failure . However, in my case, it did not help me get rid with error.
I believed it might be related to the hardware of the machine, but until now, I have not figured out whether it is related to the videocard, RAM, or CPU.