Dear GPUMD developer:
I cannot get the same force under a same potential parameters.
I have provided input files for GPUMD and LAMMPS.
I hope to get help.
Bruce Fan <brucenju@xxxxxxxxx> 于2019年11月17日周日 下午5:40写道：
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.
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
ensemble npt_ber 300 300 0.01 1 1 1 0.0005
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