Dear LAMMPS users
I’m new to LAMMPS, and I’m now performing coarse-grained MD for clathrate hydrate nucleations.
Two problems I’m experiencing is that pressure fluctuations are too high while using NPT ensembles, and simulation just stops without error messages.
-
I set 500atm, but pressure ranges from -500 ~ 1500atm.
-
Simulation just stops at random steps e.g.1300000steps or 3100000steps.
I just add my input, data, and potential files.
If you guys can give me some advices, I would very appreciate that.
Thank you
Dong woo Kang
<in.CGHydrate>
Initial section
units real
dimension 3
boundary p p p
atom_style angle
read_data CGHydrate.dat
pair_style sw
pair_coeff * * CGHydrate.sw mW CM
thermo 10000
thermo_style custom step time etotal ke temp pe press density vol lx ly lz
dump 1 all custom 10000 trajectory.lammpstrj.* id mol mass element x y z vx vy vz fx fy fz
dump_modify 1 element mW CM
neigh_modify delay 0 every 1 check no
fix a all npt temp 260.0 260.0 100 iso 500.0 500.0 1000
timestep 10.0
run 25000000
write_data AfterRun.dat
write_restart AfterRun.rest
<CGHydrate.sw>
mW mW mW 6.189 2.3915 1.8 23.15 1.2 -0.333333333333 7.049556277 0.6022245584 4.0 0.0 0.0
CM CM CM 0.340 4.08 1.8 0.0 1.2 -0.333333333333 7.049556277 0.6022245584 4.0 0.0 0.0
mW mW CM 0.18 4.00 1.8 0.0 1.2 -0.333333333333 0.0 0.0 0.0 0.0 0.0
mW CM CM 0.18 4.00 1.8 0.0 1.2 -0.333333333333 7.049556277 0.6022245584 4.0 0.0 0.0
CM mW mW 0.18 4.00 1.8 0.0 1.2 -0.333333333333 7.049556277 0.6022245584 4.0 0.0 0.0
CM mW CM 0.18 4.00 1.8 0.0 1.2 -0.333333333333 0.0 0.0 0.0 0.0 0.0
CM CM mW 0.18 4.00 1.8 0.0 1.2 -0.333333333333 0.0 0.0 0.0 0.0 0.0
mW CM mW 0.18 4.00 1.8 0.0 1.2 -0.333333333333 0.0 0.0 0.0 0.0 0.0
<CGHydrate.dat>
1331 atoms
0 bonds
0 angles
2 atom types
-22 22 xlo xhi
-22 22 ylo yhi
-22 22 zlo zhi
Masses
1 18.02
2 16.04
Atoms
~~.