LAMMPS getting "stuck" - GPU + mpi + addforce

Yes, indeed Carl - I am running serial+GPU for now for this specific application -
As I had described in the thread - it happens unpredictably when LAMMPS generates an error while using MPI+GPU.

Manish Agarwal
<[email protected]…24…>

Hi Manish,

Did you ever try mpich? If you run only on the CPUs (without GPU acceleration) does it exit cleanly on the errors?

Thanks. - Mike

Manish Agarwal wrote:

The main issue is reproducability of the problem. With openmpi hou the same parameters and input files sometimes work.

I have to yet to check cpu only combination- so far I could getaway with one cpu-gpu (small system).

Manish Agarwal
Postdoctoral Research Scientist
Chemical Engineering
Columbia University in the city of New York