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lammps/examples/min/log.min.21May08.linux.1
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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)
1 by 1 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 = 1.70423 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 -0.77935263 0 2.5301106 15.833296
600 3.3888915 -0.85213741 0 2.532518 15.162759
700 3.2123658 -0.67642058 0 2.5319297 16.31058
800 3.3016845 -0.76574803 0 2.5318094 15.639063
900 3.4631643 -0.92710879 0 2.5317266 14.770503
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
Loop time of 0.347704 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.232571 (66.8876)
Neigh time (%) = 0.0642586 (18.4808)
Comm time (%) = 0.00830054 (2.38724)
Outpt time (%) = 0.0115886 (3.33289)
Other time (%) = 0.0309854 (8.91142)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 316 ave 316 max 316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7741 ave 7741 max 7741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7741
Ave neighs/atom = 9.67625
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 = 2.16199 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
1050 3.3142629 -2.8169324 0 0.49318768 1.6991832
1100 3.3142629 -2.861172 0 0.4489481 1.6197458
1150 3.3142629 -2.8697401 0 0.44037994 1.6413078
1200 3.3142629 -2.8763859 0 0.4337342 1.5869118
1250 3.3142629 -2.8934188 0 0.41670128 1.5990139
1300 3.3142629 -2.8965883 0 0.41353175 1.654921
1350 3.3142629 -2.8980407 0 0.41207941 1.6792847
1400 3.3142629 -2.902264 0 0.40785611 1.6884403
1450 3.3142629 -2.9064602 0 0.40365988 1.7024527
1468 3.3142629 -2.9066747 0 0.40344535 1.7059968
Loop time of 0.777846 on 1 procs for 468 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.779185181879 -2.90667292007 -2.90667472402
Force two-norm initial, final = 1916.37 0.710061
Force max component initial, final = 301.855 0.315889
Final line search alpha, max atom move = 0.00526935 0.00166453
Iterations, force evaluations = 468 1861
Pair time (%) = 0.671168 (86.2855)
Neigh time (%) = 0.0293589 (3.77438)
Comm time (%) = 0.010078 (1.29562)
Outpt time (%) = 0.0204384 (2.62757)
Other time (%) = 0.0468025 (6.01694)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 319 ave 319 max 319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7004 ave 7004 max 7004 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7004
Ave neighs/atom = 8.755
Neighbor list builds = 93
Dangerous builds = 0
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