Excuse
I want to simulate a system that contain mW water with Sw potential
and also hybrid with lj potential with other type particle
everything is ok when I just use mpi run this system
but when i try to use gpu to accelerate, the thermal output like pressure,
get nan and finally system get crash.
(the neighbor list doesn’t use gpu-accelerate, also I check the gpu-accelerate
can be used in the example input file)
The file are all in attached files
Thank for all your assistance
Yi-Xian
input script.rar (125 KB)
Excuse
I want to simulate a system that contain mW water with Sw potential
and also hybrid with lj potential with other type particle
everything is ok when I just use mpi run this system
but when i try to use gpu to accelerate, the thermal output like pressure,
get nan and finally system get crash.
(the neighbor list doesn't use gpu-accelerate, also I check the
gpu-accelerate
can be used in the example input file)
there are three very important pieces of information missing here:
- which version of LAMMPS exactly are you using?
- what platform are you running on (hardware and OS, including GPU and driver)?
- which GPU acceleration package do you use (GPU, KOKKOS, USER-CUDA)
and with which settings did you compile (single, mixed or double
precision)?
axel.