Dear Anders, Steve and lammps-user,
Thanks to your suggestion, my simulation with GPU package run successfully! However, there exist some questions to solve. I have test many cases and get responding results:
(1) Run normal MD with CPU without GPU package. ----> Successful
(2) Run normal MD with GPU package. —> Successful
(3) Run gcmc with CPU without GPU package. —> Stopped without error. I find it results from my unreasonable initial configuration, so, I change it to the simply one.
(4) Run gcmc using simply configuration with CPU with GPU package . —> Successful
(5) Run gcmc with GPU package. —>Successful
(6) Run gcmc using my complex input scriput with GPU package. —> ERROR: Cannot use neigh_modify exclude with GPU neighbor builds (…/fix_gpu.cpp:270).
Well, this error is the main one in my simualtion. To deal with it, I have compare my complex input script and the simply one. I find that the command line “pair_modify mix arithmetic tail yes” trigger the error!
(7) Delete the “pair_modify mix arithmetic tail yes” line and rerun my simulation. It works!
So, Could you give me some suggestions about how the command pair_modify mix tail trigger the error? The input script attached. Thanks in advance!
in.t48gpu (3.88 KB)