LMight be due to a problematic potential. So CH4 molecules is not confined
within the water crystal?
You have not "neighbor" keyword, which explains why some atoms are far away
from the center box,
but this should be not the reason for the instability of the system.
Suggestion: check if GPUMD gives the same forces as from LAMMPS.
Zheyong
On Sun, Nov 17, 2019 at 10:55 AM Kick Hsu <kickhsu@xxxxxxxxx> wrote:
Dear GPUMD users:
Recently, I submit a sI-type methane hydrate simulation, which has a wrong
periodic boundary display.
In the xyz.in, the head three lines:
My run.in is:432 150 9 0 0 0
1 1 1 24.0599994 24.0599994 24.0599994
1 0.0 6.0149999 0.0 16.04276
................................
Regardless of whether the potential file is incorrect, GPUMD may havepotential sI-Point-GPUMD.txt 0 1
velocity 300
ensemble npt_ber 300 300 0.01 1 1 1 0.0005
time_step 1
dump_thermo 100
dump_position 500
run 10000
problems.
Thank you.
Ke.
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