Dear LAMMPS users:
I got a problem in simulation when I tried to deposit benzene molecules into the system. I set an NVT ensemble in input file but somehow, the output tempreture keeps 0.
Here is my input file:
# basic settings
units metal
dimension 3
processors * * *
boundary f f f
box tilt large
atom_style full
region box block -50 50 -50 50 -50 50
create_box 2 box
mass 1 12.011
mass 2 1.008
# Wall
fix xwalls_out all wall/reflect xlo EDGE xhi EDGE
fix ywalls_out all wall/reflect ylo EDGE yhi EDGE
fix zwalls_out all wall/reflect zlo EDGE zhi EDGE
# potential
pair_style airebo 3.0 1 1
pair_coeff * * CH.airebo C H
# md parameters
neighbor 4 bin
neigh_modify every 5 delay 0 check yes
# outputs
thermo 5000
thermo_style custom step atoms temp pe press cpu cpuremain
dump dump_traj all custom 5000 md.lammpstrj id type x y z
reset_timestep 0
fix simu all nvt temp 1300 1300 10
molecule benzene benzene.txt
region depo block -20 20 -20 20 -20 20 side in
fix d all deposit 5000 0 10000 43 region depo near 2 mol benzene vz 1 2 target 0 0 0 units box
timestep 0.0002 #0.2fs
run 50000000
unfix simu
And the logfile shows:
Step Atoms Temp PotEng Press CPU CPULeft
0 0 0 0 0 0 0
5000 12 0 -59.073352 -0.74439682 0.27472156 2746.9468
10000 12 0 -59.004881 5.3254511 0.56150226 2806.9521
15000 24 0 -118.14698 -0.071749304 0.84290607 2808.8458
20000 24 0 -118.00889 0.046536485 1.1138145 2783.4234
25000 36 0 -177.2865 -1.8469684 1.512384 3023.2566
30000 36 0 -177.13925 0.74475364 1.9307181 3215.9335
35000 48 0 -236.24362 -4.060242 2.3557171 3362.955
40000 48 0 -236.1825 13.176399 2.7737643 3464.4323
45000 60 0 -295.36735 1.3508792 3.2273596 3582.7282
50000 60 0 -295.21711 -5.8647913 3.6706351 3666.9649
55000 72 0 -354.40909 -2.9354915 4.1816608 3797.3285
60000 72 0 -354.28926 9.125796 4.6639636 3881.9727
65000 84 0 -413.64709 -0.6177212 5.1679972 3970.2147
70000 84 0 -413.34639 0.92806171 5.7181491 4078.6743
75000 96 0 -472.60259 1.9928655 6.382392 4248.5459
80000 96 0 -472.37943 1.0111304 7.0506765 4399.6224
85000 108 0 -531.73644 -0.63309383 7.7872078 4572.9235
90000 108 0 -531.55459 1.5200635 8.6422831 4792.6263
95000 120 0 -590.77964 2.0071844 9.3749053 4924.786
100000 120 0 -590.62637 2.5453963 9.976851 4978.4489
105000 132 0 -649.97228 5.1530832 10.5837 5029.2738
110000 132 0 -649.83864 -2.2404826 11.353826 5149.4763
115000 144 0 -708.96412 -2.8182925 12.116448 5255.9048
120000 144 0 -708.86216 -2.100324 12.931084 5375.0206
125000 156 0 -768.33642 7.8596472 13.802127 5507.0489
130000 156 0 -768.04664 4.775277 14.661123 5624.2327
135000 168 0 -827.21758 -5.4743706 15.612507 5766.7978
140000 168 0 -827.22699 8.0657835 16.621306 5919.5595
145000 180 0 -886.57953 -4.5827629 17.789945 6116.6746
150000 180 0 -886.46277 -1.5328398 19.08484 6342.5289
155000 192 0 -945.75208 -8.6983904 20.31692 6533.5283
160000 192 0 -945.59815 15.328054 21.686467 6755.3345
165000 204 0 -1004.8316 -7.6975812 23.033807 6956.9078
170000 204 0 -1004.6918 7.112433 24.267679 7113.285
175000 216 0 -1063.9447 -4.6912574 25.591739 7286.3337
180000 216 0 -1063.9328 -8.9323971 26.945383 7457.8833
185000 228 0 -1123.0004 -0.37446627 28.64733 7713.8744
190000 228 0 -1123.0226 5.4853146 30.485262 7991.9523
195000 240 0 -1182.209 -12.216522 32.294614 8248.3758
200000 240 0 -1182.1335 -2.3325516 34.410162 8568.1304
I suppose there’s something wrong with my input and hope to get advice about that.