I want to simulate the attached model for a Cu NP in Ar using my GPU, but I got erratic results. All looks well when I simulate it in my CPU with the command:
mpirun --use-hwthread-cpus lmp -in in
and, in my understanding, it should be the same input card for a GPU but executed with the command
lmp -sf gpu -pk gpu 1 -in in
However, the results look very different between both. What do you think about this?
Thanks a lot!