I'm trying to compress the size of a simulation box in lammps, I'm using Reaxff as the force field because I have a large system of clusters of aromatic layers (C,H,O,N)
To compress the box, I'm using this command after an NPT run at 298K, 1 atm
# ============= run
# ============= loop + incremental box reduction along x
variable a loop 10
label loop
change_box all x scale 0.9 y scale 0.9 z scale 0.9
run 1000
next a
jump in.data loop
The simulation box initially has the following dimensions
-38.9259 561.074008 xlo xhi
-374.371 225.628502 ylo yhi
8.173006 858.173006 zlo zhi
I need to compress that to fit the density of a solid, so the box would need to be at least (60x60x60)
The output file after the NPT remained in this step for a long time, and nothing else is happening
# ============= run
# ============= loop + incremental box reduction along x
variable a loop 10
label loop
change_box all x scale 0.9 y scale 0.9 z scale 0.9
Changing box ...
orthogonal box = (-2.41712 -367.139 18.4184) to (524.565 218.396 847.928)
orthogonal box = (-2.41712 -337.863 18.4184) to (524.565 189.12 847.928)
orthogonal box = (-2.41712 -337.863 59.8939) to (524.565 189.12 806.452)
run 1000
Setting up Verlet run ...
Unit style : real
Current step : 500100
Time step : 1
"biochar.out" 287L, 140
Any thoughts about what the problem would be??
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