Warning: One or more atoms are time integrated more than once

Dear Sir,
I have used the following input scripts for my MD simulation. I didn’t get where I am doing time integration twice. Here is my input script for your consideration,

units real

boundary p p p

atom_style charge
read_data haslab_2.data

pair_style reax/c NULL safezone 3.0 mincap 400
pair_coeff * * CHONSMgPNaCuCl_v2.ff C H O N
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]

variable b1 equal “time/25000000”

group HA id 1:505

group HA1 id 11:264

group HA2 id 281:495

group water id 506:14205

group firstHA id 1:10

group midHA id 265:280

group lastHA id 496:505

neighbor 5.0 bin

neigh_modify every 1 delay 0 one 10000

fix mynvt water nvt temp 300.0 300.0 250.0 #drag .01

fix nvt1 HA1 nvt temp 300.0 300.0 250.0

fix nvt3 midHA nvt temp 300.0 300.0 250.0

fix nvt2 HA2 nvt temp 300.0 300.0 250.0

fix 2 all qeq/reax 1000 0.0 10.0 1.0e-6 reax/c

fix 1 HA rigid group 2 firstHA lastHA

fix bonds all reax/c/bonds 1000 bonds.out

compute peratom all stress/atom NULL

fix moment1 HA momentum 1000 linear 1 0 1 angular

#fix moment2 midHA momentum 1000 linear 1 0 1 angular

fix moment3 lastHA momentum 1000 linear 1 0 1 angular

fix moment2 firstHA momentum 1000 linear 1 0 1 angular

fix 11 firstHA setforce 0.0 0.0 0.0

velocity firstHA set 0.0 0.0 0.0 rigid 1 units box

velocity lastHA set 0.0 NULL 0.0 rigid 1 units box

fix 22 lastHA setforce 0.0 0.0001 0.0

#velocity midHA set 0.0 NULL 0.0 rigid 1 units box

#fix 1st midHA setforce 0.0 NULL 0.0

fix last11 lastHA addforce 0.0 v_b1 0.0 every 1000

#compute displacement1 firstHA displace/atom

compute force lastHA property/atom fx fy fz

compute displacement2 lastHA displace/atom

dump myDump HA atom 1000 ha.lammpstrj

dump masterdump all custom 1000 master.lammpstrj id type q mass x y z vx vy vz c_peratom[1] c_peratom[2] c_peratom[3] c_peratom[4] c_peratom[5] c_peratom[6]

#dump first firstHA custom 1000 firstHA.lammpstrj id type q mass x y z c_displacement1[1] c_displacement1[2] c_displacement1[3] c_displacement1[4]

#dump last lastHA custom 1000 lastHA.lammpstrj id type q mass x y z c_displacement2[1] c_displacement2[2] c_displacement2[3] c_displacement2[4]

dump last lastHA custom 1000 lastHA.lammpstrj id type q mass xs ys zs c_displacement2[1] c_displacement2[2] c_displacement2[3] c_displacement2[4]

dump last1 lastHA custom 1000 lastHA1.lammpstrj id type q mass xs ys zs c_force[1] c_force[2] c_force[3]

timestep 0.25

thermo 1000

thermo_style custom step time temp press pxx pyy pzz pxy pxz pyz ke etotal enthalpy

run 150000

write_data haslab_3.data

#############################################run#########################################

Thank you. I am looking forward for your reply.

Best Regards,
Khandakar Abu Hasan Al Mahmud

Dear Sir,
I have used the following input scripts for my MD simulation. I didn't get
where I am doing time integration twice. Here is my input script for your
consideration,

fix rigid overlaps with fix nvt. both do time integration.

axel.