I’ve noticed that change_box and fixedpoint do not work with CUDA.
For “change_box”, LAMMPS throws the error:
Cuda error: Cuda_PairLJCutCuda: before updateBuffer failed in file ‘neighbor.cu’ in line 55 : cannot set while device is active in this process.
For the fix option “fixedpoint” LAMMPS throws the error:
ERROR: Illegal fix nvt/npt/nph command (fix_nh_cuda.cpp:262)
Does CUDA support either of these?
If so, I will respond with specific details of my problem.