Inconsistent image flage warning in simulation of polymer melt in lammps

LAMMPS LAMMPS Beginners
1

I am new to the molecular simulation in lammps,i am simulating a quenched bead spring model of polymer in lammps.
First i simulated the melt at high temperature and make a restart file, once this simulation is over i read the last step restart file at high temperature as inital coordinate file at low temperature and got warning inconsistent image flage

I calculate some dynamic correlation and compare these with well established code it seems fine but there are different radius of gyartion for two of them.

Now i want to know could this warning be the reason for this and how can i resolve this
Any insight is highly appreciated

2

There could be some correlation or not. You may be able to resolve this by making some changes.

3

Like what kind of change sir, could the inconsistent image flage create this problem in calculation of radius of gyration

4

My response was as precise and specific as your original post. If you want better help you have make better posts.

Center of mass??
Your original post was asking about radius of gyration.

How can you expect meaningful help based on extremely vague descriptions and contradictory statements?

5

apology for the confusion sir,radius of gyration actually include center of mass calculation,so it was there in my mind,however,let me share the full problem

1. Initialization

units lj
atom_style bond
boundary p p p

2. Read data file (must define 8000 atoms, 7200 bonds, 0 angles)

read_data polymer.data

3. Nonbonded interactions: purely repulsive LJ (WCA)

pair_style lj/cut 2.5
pair_modify shift yes

type 1 is the only bead type

pair_coeff 1 1 1.0 1.0 2.5

4. Bonded: FENE bonds

bond_style fene

Kremer–Grest parameters: K=30, R0=1.5, epsilon=1, sigma=1

bond_coeff 1 30.0 1.5 1.0 1.0
special_bonds lj 0.0 1.0 1.0

5. Mass

mass 1 1.0

6. Neighbor settings

neighbor 0.3 bin
neigh_modify every 1 delay 0 check yes

norm = normalize by # of atoms (yes or no)

thermo_style custom step pe ke etotal temp press density

report instantaneous thermo values every 100 steps

thermo 10

normalize thermo properties by number of atoms (yes or no)

thermo_modify norm yes

define time step

timestep 0.001

Energy minimization settings

min_style cg
min_modify dmax 0.1 # maximum allowed move distance per atom per minimization step

e_tol (energy tol), f_tol (force tol), maxiter, maxeval

minimize 1.0e-4 1.0e-6 10000 100000

After minimization, you may want to zero velocities (they are meaningless after minimization)

velocity all zero linear # remove any net momentum
velocity all zero angular # for molecular systems; optional if atom_style bond

velocity all create 4.0 12345 mom yes dist gaussian
#fix eq all nvt temp TEMPR TEMPR 0.1

run 1000 steps in the NVT ensemble

(this equilibrates thermostat)

run 10000
reset_timestep 0

restart 100 res/reseq

run 1000 more steps in the NVT ensemble

run 100000

#clean
unfix eq

here the script to equilibrate the system at the temp(lj),this create restart file every 100 step.
then i read the last restart file for the production run in following

define units

units lj

specify periodic boundary conditions

boundary p p p

define atom_style

atom_style bond

specify interaction potential

pairwise interaction via the Lennard-Jones potential with a cut-off at 2.5 lj-sigma

pair_style lj/cut 2.5

specify parameters between atoms of type 1 with an atom of type 1

epsilon = 1.0, sigma = 1.0, cutoff = 2.5

#pair_coeff 1 1 1.0 1.0 2.5

add long-range tail correction

pair_modify shift yes

Read restart file

read_restart res/prr.838194

specify parameters for neighbor list

rnbr = rcut + 0.3

neighbor 0.3 bin

specify thermodynamic properties to be output

pe = potential energy

ke = kinetic energy

etotal = pe + ke

temp = temperature

press = pressure

density = number density

output every thousand steps

norm = normalize by # of atoms (yes or no)

thermo_style custom step pe ke etotal temp press density

report instantaneous thermo values every 100 steps

thermo 100

normalize thermo properties by number of atoms (yes or no)

thermo_modify norm yes

define time step

timestep 0.001

#reset time steps to zero
reset_timestep 0

dump 1 all custom 100 f.dat id type xu yu zu vx vy vz

#For writing restart files in every NRST steps
#In integral multiples of NRST restart file is written
restart 139600 res/prr

(this is data production, from which configurations are saved)

Every time system runs NRST step from the last configuration

run 1396000
#write_dump all custom final.dump id type xu yu zu
reading last restart file from the equilibration step produce the inconsistent image flage which might be creating issue in com calculation and hance in radius of gyration

6

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