mirror of https://github.com/lammps/lammps.git
111 lines
3.7 KiB
Groff
111 lines
3.7 KiB
Groff
LAMMPS (21 May 2008)
|
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
|
|
|
units lj
|
|
dimension 2
|
|
atom_style atomic
|
|
|
|
lattice sq2 0.8442
|
|
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
|
region box block 0 20 0 20 -0.1 0.1
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
|
2 by 2 by 1 processor grid
|
|
create_atoms 1 box
|
|
Created 800 atoms
|
|
mass 1 1.0
|
|
|
|
velocity all create 5.0 87287 loop geom
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
pair_modify shift yes
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
fix 1 all nve
|
|
fix 2 all enforce2d
|
|
|
|
dump 1 all atom 100 dump.min
|
|
|
|
thermo 100
|
|
|
|
run 1000
|
|
Memory usage per processor = 1.67966 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 5 -2.461717 0 2.532033 5.0190509
|
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
|
500 3.3136052 -0.77935264 0 2.5301106 15.833296
|
|
600 3.3888915 -0.85213742 0 2.532518 15.162759
|
|
700 3.2123644 -0.67641922 0 2.5319297 16.310586
|
|
800 3.3016549 -0.7657205 0 2.5318073 15.639175
|
|
900 3.4620767 -0.92601725 0 2.5317318 14.773629
|
|
1000 3.287472 -0.75213644 0 2.5312262 15.801806
|
|
Loop time of 0.540854 on 4 procs for 1000 steps with 800 atoms
|
|
|
|
Pair time (%) = 0.0630118 (11.6504)
|
|
Neigh time (%) = 0.017717 (3.27575)
|
|
Comm time (%) = 0.35042 (64.7901)
|
|
Outpt time (%) = 0.020339 (3.76053)
|
|
Other time (%) = 0.089366 (16.5231)
|
|
|
|
Nlocal: 200 ave 202 max 198 min
|
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
|
Nghost: 170.5 ave 177 max 167 min
|
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
Neighs: 1938 ave 1962 max 1890 min
|
|
Histogram: 1 0 0 0 0 0 0 1 0 2
|
|
|
|
Total # of neighbors = 7752
|
|
Ave neighs/atom = 9.69
|
|
Neighbor list builds = 203
|
|
Dangerous builds = 0
|
|
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
dump_modify 1 every 25
|
|
thermo 50
|
|
minimize 1.0e-6 0.001 1000 10000
|
|
Memory usage per processor = 2.1377 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
1000 3.287472 -0.75213644 0 2.5312262 15.801806
|
|
1050 3.287472 -2.8165208 0 0.46684181 1.6792079
|
|
1100 3.287472 -2.8541112 0 0.42925141 1.6761282
|
|
1150 3.287472 -2.8666373 0 0.4167253 1.6812573
|
|
1200 3.287472 -2.8718121 0 0.41155051 1.6994149
|
|
1250 3.287472 -2.8734488 0 0.40991379 1.7128405
|
|
1300 3.287472 -2.877455 0 0.40590759 1.7118991
|
|
1326 3.287472 -2.8781184 0 0.40524418 1.710365
|
|
Loop time of 0.745146 on 4 procs for 326 steps with 800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-0.752136436206 -2.87811588622 -2.8781184428
|
|
Force two-norm initial, final = 1981.45 0.760495
|
|
Force max component initial, final = 387.785 0.166498
|
|
Final line search alpha, max atom move = 0.00240665 0.000400702
|
|
Iterations, force evaluations = 326 1206
|
|
|
|
Pair time (%) = 0.112617 (15.1134)
|
|
Neigh time (%) = 0.00467056 (0.626798)
|
|
Comm time (%) = 0.36602 (49.1206)
|
|
Outpt time (%) = 0.019726 (2.64726)
|
|
Other time (%) = 0.242112 (32.4919)
|
|
|
|
Nlocal: 200 ave 204 max 197 min
|
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
Nghost: 172.25 ave 175 max 167 min
|
|
Histogram: 1 0 0 0 0 0 0 1 1 1
|
|
Neighs: 1760.5 ave 1791 max 1732 min
|
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
|
|
Total # of neighbors = 7042
|
|
Ave neighs/atom = 8.8025
|
|
Neighbor list builds = 54
|
|
Dangerous builds = 0
|