To whom may help to solve my problem.
I have been run a series of test for the GPU package of LAMMPS.
Everything was fine a few days ago,
the calculation speed is amazing and the accuracy also is acceptable.
But now, I faced a problem.
In some case, the result of GPU run is dubious in case of MSD(mean square displacement) and a weird drift of atomic bulk at the same time.
Comparing with a CPU run result, it usually has a 10~100 times larger MSD, also, in case of the CPU run, there is no bulk drift motion.
I do not paste my script in here for now, but these job is related to annealing of liquid-Si.
And the most unaccountable thing is, a script, which do a melting of crystalline-Si, do not have such problem.
* MSD is fine and there is no bulk drift motion.
* An interatomic potential & system size are equal in the both cases.
* The script regarding melting is quite similar to the annealing one, I made the annealing one by modifying and adding a few sequence on the melting script.
It looks like there is some error or an important missing regarding GPU run for me.
Is there any related experience for GPU run ? (my current Lammps version is 31Mar17.)
Any comment will be helpful to figure out what is going on.
Thank you for your help.