Hi, Steve:
I am running a model with 10k+ atoms, however, when it starts to run, the error comes as "Atom count is inconsistent, cannot write restart file
". Looking into the menu, it shows some atoms were lost… How could it be & how to solve it? Thanks.
The log.lammps file:
LAMMPS (21 May 2008)
MnO Nanowire, 28A thick, 6050 atoms
Initialization
units real
atom_style atomic
boundary p p p
Atom definition
read_data PE.inp
orthogonal box = (0 0 0) to (78 80 25.308)
1 by 1 by 1 processor grid
12080 atoms
12080 velocities
###read_restart restart.MnO.*
Setting
Atomic group
group bottom type 1 3
2456 atoms in group bottom
group mainbody type 2 4
9624 atoms in group mainbody
Forcefield
pair_style lj/class2 10.0
pair_coeff 1 1 0.054 4.0
pair_coeff 1 2 0.054 4.0
pair_coeff 1 3 0.104 3.4655
pair_coeff 1 4 0.104 3.4655
pair_coeff 2 2 0.054 4.0
pair_coeff 2 3 0.104 3.4655
pair_coeff 2 4 0.104 3.4655
pair_coeff 3 3 0.02 2.995
pair_coeff 3 4 0.02 2.995
pair_coeff 4 4 0.02 2.995
Parameter of simulation
neighbor 0.3 bin
neigh_modify every 50 delay 0 check yes
timestep 2.0
##fix 1 all npt 300. 300. 100. xyz 0.0 0.0 1000.0
fix 1 all nvt 300. 300. 100.
#Set frozen atoms
fix freeze_atoms bottom setforce 0.0 0.0 0.0
Output
dump mydump all custom 500 dump.PE tag type x y z vx vy vz fx fy fz
thermo 500
restart 500 restart.PE
Run the simulation
run 500
Memory usage per processor = 19.8284 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 71151528 0 71151528 94060501
ERROR: Atom count is inconsistent, cannot write restart file