Hello everyone ;
I met a problem as below:
ERROR: non numeric box dimensions - simulation unstable
units real
dimension 3
boundary p p f
atom_style full
neighbor 0.5 bin
neigh_modify delay 0 every 1 check yes
timestep 1
thermo 10000
pair_style lj/cut/coul/long 8 10
pair_modify mix geometric
kspace_style pppm 1.0e-4
kspace_modify slab 3.0
bond_style harmonic
angle_style harmonic
dihedral_style fourier #hybrid harmonic
improper_style cvff
read_data graphenec.data
define groups
region lower block -6.00 28.00 -5.00 31.00 1.3 1.8 units box
region upper block -6.00 28.00 -5.00 31.00 81.69 81.7 units box
region middle block -6.00 28.00 -5.00 31.00 1.8 81.69 units box
group upper region upper
group lower region lower
group middle region middle
group 1 union upper lower
#region surface block -6.00 28.00 -5.00 31.00 0.3 10 units box
#group surface region surface
group BMIM1 molecule 2:130
group BMIM2 molecule 262:265
group BMIM union BMIM1 BMIM2
group PF6 molecule 131:261
group CT1 type 2
group CT2 type 3
group CT3 type 4
group CT4 type 5
set atom 1231 charge 0.0165
set atom 232462 charge -0.0165
variable vol equal vol
change_box all z final -0.05 80.05 remap #x final 0 25 y final 0 25
dump m0 all movie 1000 BMIM0.avi type type size 1280 960 zoom 1.6
fix 20 all box/relax x 0.0 y 0.0 couple xy
min_style sd
minimize 1.0e-30 1.0e-30 130000 40000
#write_data graphenec2
reset_timestep 0
velocity middle create 300.0 4928459
unfix 20
fix wall all wall/lj126 zlo 0.05 0.07 3.55 8 zhi 80 0.07 3.55 8
fix CH all shake 0.0001 50 5000 b 3 5 7 9 13 15 18 a 2 3 5 6 7 9 10 11 13 14 15 20 21 23 26
fix lower lower rigid/nvt single temp 300 300 100 #x 1.0 1.0 100 y 1.0 1.0 100 couple xy
fix upper upper rigid/nvt single temp 300 300 100 #x 1.0 1.0 100 y 1.0 1.0 100 couple xy
fix aa middle npt/omp temp 300 300 100 x 1.0 1.0 100 y 1.0 1.0 100 couple xy
#fix de all deform 1 z final -0.05 80.05 remap v
thermo_style custom step temp press ecoul evdwl elong etail density vol spcpu
dump output1 all custom 500 dump1.lammpstrj id type x y z q
dump m1 all movie 1000 BMIM1.avi type type size 1280 960 zoom 1.6
run 200000