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lammps/examples/min/log.min.7Jul09.linux.4
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LAMMPS (7 Jul 2009)
# 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 0.502709 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.0661516 (13.159)
Neigh time (%) = 0.0189589 (3.77135)
Comm time (%) = 0.319127 (63.4815)
Outpt time (%) = 0.0204435 (4.06667)
Other time (%) = 0.0780277 (15.5215)
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 = 2.36658 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.287472 -0.75213644 0 2.5312262 15.801806
1050 3.287472 -2.8200167 0 0.46334596 1.6521107
1100 3.287472 -2.856397 0 0.42696564 1.6891734
1150 3.287472 -2.8707025 0 0.41266012 1.6034818
1200 3.287472 -2.8759474 0 0.40741522 1.5849679
1231 3.287472 -2.8763757 0 0.40698689 1.5916795
Loop time of 0.53279 on 4 procs for 231 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.752136436206 -2.87637373255 -2.87637573409
Force two-norm initial, final = 1981.45 0.83223
Force max component initial, final = 387.785 0.262121
Final line search alpha, max atom move = 0.00568957 0.00149136
Iterations, force evaluations = 231 852
Pair time (%) = 0.0847954 (15.9154)
Neigh time (%) = 0.0049454 (0.928208)
Comm time (%) = 0.244734 (45.9344)
Outpt time (%) = 0.0135967 (2.55197)
Other time (%) = 0.184719 (34.6701)
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 169.75 ave 172 max 167 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 1764.75 ave 1816 max 1728 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 7059
Ave neighs/atom = 8.82375
Neighbor list builds = 54
Dangerous builds = 0
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