I still face the same problem. Adding -pk gpu 4 neigh no seems not works for me ,the related file have uploaded about lammps HOT 2 CLOSED

Re first issue:

ERROR: GPU package styles must not be used multiple times (src/pair_hybrid.cpp:608)

Please note this error message. Your input has:

pair_style      hybrid/overlay eam/alloy zbl 1.4 1.8 zbl 0.9 1.50 zbl 0.20 0.35

where zbl is used three times. As the error message indicates, this usage mode is not supported for GPU acceleration. You must at most have one instance of the zbl pair style in your hybrid command.

Re second issue:

ERROR: Could not find/initialize a specified accelerator device (src/GPU/gpu_extra.h:57)
Last command: package gpu 4 neigh no

This error message is self explanatory. You don't have 4 GPUs available on one of the compute nodes that you are running on. This may be due to a variety of reasons, but they are all local issues and thus need to be resolved by communicating with the support staff of the compute facility you are using. There is nothing that can be done on the LAMMPS side.

from lammps.

You could try the KOKKOS package instead.

from lammps.