Thanks, Steve. I recompiled the 22Feb18 version.
After some tests, I think it’s not the version’s problem. If I remain writing:
fix 2 gas gcmc 1 10 10 0 54341 473.0 -10.0 0.5 mol water pressure 10.0
, neighbor list wouldn’t be rightly constructed in paralleling process. So Bond and Angle Error appear and the energy and pressure went ridiculous. By changing this line to:
fix 2 gas gcmc 1 10 0 0 54341 473.0 -10.0 0.5 mol water pressure 10.0
, not involving mc moves, no strange thing happen.
I add fix nvt in replacement of mc moves and the whole process works fine then.
The below are my final input file.
units real
atom_style full
boundary p p p
pair_style lj/cut/coul/long 10.0
pair_modify mix arithmetic
bond_style hybrid harmonic morse
angle_style harmonic
read_data lmp.data
units real
atom_style full
boundary p p p
pair_style lj/cut/coul/long 10.0
pair_modify mix arithmetic
bond_style hybrid harmonic morse
angle_style harmonic
read_data lmp.data
kspace_style pppm 1e-5
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
molecule water H2O.txt
group gas type 4 5
group brucite type 1 2 3
group atommc type 1 4 5
timestep 1.0
restart 1000 restart1 restart2
compute_modify thermo_temp dynamic yes
thermo 1
thermo_style custom step atoms temp press etotal
dump 1 gas xyz 1 h2o.xyz
dump_modify 1 element o h mg o h sort id
dump 2 brucite xyz 1000 brucite.xyz
dump_modify 2 element o h mg o h sort id
fix 1 all nvt temp 300.0 300.0 50.0
fix 2 gas gcmc 10 10 0 0 54341 473.0 -10.0 0.5 mol water pressure 10.0
run 10000
unfix 1
unfix 2