Hello!
There is a problem with total energy and a pressure. Why it is changing?
LAMMPS (21 May 2008)
Lattice spacing in x,y,z = 35.2 35.2 35.2
Created orthogonal box = (0 0 -0.1) to (7500 750 0.1)
8 by 1 by 1 processor grid
Created 4708 atoms
4708 atoms in group argon
Deleted 185 atoms, new total = 4523
Setting up run ...
Memory usage per processor = 1.7592 Mbytes
Step Temp E_pair E_mol TotEng Press
0 299.21877 1199.2815 0 3888.1058 126.68302
1000 432.62702 0 0 3887.6508 47.390231
2000 432.75828 0 0 3888.8303 47.404609
3000 431.8336 12.726607 0 3893.2475 48.633311
4000 433.38735 0.33918928 0 3894.8224 47.57826
5000 433.12921 0.32006204 0 3892.4835 47.582922
6000 433.78887 2.8944793 0 3900.9858 48.006868
7000 433.93886 1.5558633 0 3900.995 47.826188
8000 434.68981 3.3958756 0 3909.5831 48.074572
9000 434.70286 3.0361277 0 3909.3407 48.082897
10000 435.44562 1.5805573 0 3914.5596 48.10281
11000 435.90017 1.4835493 0 3918.5473 48.105203
12000 435.88357 5.2336045 0 3922.1481 48.705453
13000 436.26564 2.5428759 0 3922.8908 48.42991
14000 436.35565 1.6956182 0 3922.8523 48.143377
15000 435.91511 5.6677653 0 3922.8658 48.727619
16000 436.12945 3.7412719 0 3922.8654 48.344724
17000 436.41915 1.1127639 0 3922.8401 48.0943
18000 436.48242 7.9221255 0 3930.2181 48.826914
19000 437.79983 1.9935748 0 3936.128 48.329444
20000 437.89985 3.5566794 0 3938.5898 48.517404
21000 438.13525 1.4449524 0 3938.5935 48.382839
22000 439.03171 3.4092067 0 3948.6134 48.780509
23000 439.51575 3.4210539 0 3952.9749 48.600288
24000 439.62562 2.4226687 0 3952.9639 48.6426
25000 440.54687 0.12981493 0 3958.9495 48.341356
26000 440.42412 1.2181757 0 3958.9348 48.611381
27000 440.37709 7.4421631 0 3964.7361 49.110074
28000 440.64476 5.0429966 0 3964.7423 49.015219
29000 441.38862 0.24673648 0 3966.6305 48.480516
30000 441.19471 1.9880387 0 3966.6293 48.73454
31000 440.89963 4.6391239 0 3966.6288 48.97957
32000 441.49784 2.39913 0 3969.7644 48.842681
33000 441.78265 4.3171695 0 3974.2418 49.093322
34000 440.96542 12.614468 0 3975.1953 49.537741
35000 442.46955 2.5123245 0 3978.6095 48.773345
36000 442.48018 4.7170259 0 3980.9097 49.10993
37000 442.42966 5.4582398 0 3981.1969 49.12861
38000 442.75562 2.5157521 0 3981.1836 49.139631
39000 442.51309 6.1440848 0 3982.6325 49.410867
40000 443.08834 0.97666132 0 3982.6343 48.882058
Loop time of 25.9733 on 8 procs for 40000 steps with 4523 atoms
Pair time (\) = 0\.629694 \(2\.42439\)
Neigh time \() = 0.0243819 (0.0938728)
Comm time (\) = 6\.14529 \(23\.66\)
Outpt time \() = 6.44523 (24.8148)
Other time (%) = 12.7287 (49.007)
Nlocal: 565.375 ave 601 max 493 min
Histogram: 2 0 0 0 0 0 0 0 4 2
Nghost: 41 ave 47 max 37 min
Histogram: 4 0 0 0 0 0 1 0 2 1
Neighs: 125.375 ave 142 max 99 min
Histogram: 1 0 0 0 1 0 3 2 0 1
Total # of neighbors = 1003
Ave neighs/atom = 0.221755
Neighbor list builds = 102
Dangerous builds = 0
units real
dimension 2
atom_style atomic
boundary p p p
lattice sq 35.2
region box block 0 7500 0 750 -0.1 0.1 units box
create_box 1 box
create_atoms 1 box
mass 1 49.0
group argon type 1
velocity all create 300.0 87287 dist gaussian units box
pair_style lj/cut 3.4
pair_coeff 1 1 0.238 3.4 3.4
neighbor 10.0 bin
neigh_modify delay 0
region sphere1 sphere 3750 375 0 270 units box
delete_atoms region sphere1
fix 1 all nve
fix 2 all indent 10000 sphere 3750 375 0 270 vel 0.00325 0
0 units box
fix 3 all enforce2d
dump id all atom 50 dump.indent.2D
thermo 1000
timestep 0.5
run 40000