Dear
After I relaxed the system, the warning about deleting atoms appeared as follows: WARNING: Ignoring ‘compress yes’ for molecular system (…/delete_atoms.cpp:124)
Deleted 0 atoms, new total = 24000
I don’t know what caused this warning, I hope you can help me, thank you
My in file:
dimension 3
boundary p p p
units real
atom_style full
read_data 120water3.data
neighbor 2 bin
neigh_modify delay 0 every 1
pair_style lj/cut/tip4p/long 2 1 1 1 0.125 8.5
pair_coeff 1 1 0.0 0.0
pair_coeff 1 2 0.0 0.0
pair_coeff 2 2 0.1852 3.1589
bond_style harmonic
bond_coeff 1 450 0.9527
angle_style harmonic
angle_coeff 1 55 104.52
kspace_style pppm/tip4p 1.0e-4
minimize 1.0e-10 1.0e-10 1000 1000
print “minimize is OK”
fix 1 all shake 0.0001 20 10 b 1 a 1
variable t equal 300.0
velocity all create ${t} 12345 rot yes mom yes dist gaussian
thermo 100
thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density lx
dump 1 all atom 100 delete-big.lammpstrj
dump 2 all custom 100 delete-big.xyz id type x y z
fix 2 all npt temp $t t (100*dt) iso 1 1 100
timestep 1
run 200000
write_restart restart_delete1.file
###delete
region 2 sphere 30 30 10 10
group 2 region 2
delete_atoms group 2