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lammps/examples/min/log.min.22Jan08.linux.1
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LAMMPS (22 Jan 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
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 -2.6248859 0 2.3657391 5.0164128
100 3.2795145 -0.87336396 0 2.4000015 15.900553
200 3.3074198 -0.9044265 0 2.3967919 15.576341
300 3.3534392 -0.94957004 0 2.3975815 15.391302
400 3.3549454 -0.95021671 0 2.3984381 15.467991
500 3.3505722 -0.9450797 0 2.3992102 15.303768
600 3.3563052 -0.95112664 0 2.3988855 15.316923
700 3.3113296 -0.90709884 0 2.3980221 15.652857
800 3.3089219 -0.90328598 0 2.3994317 15.697982
900 3.3896055 -0.98663361 0 2.3966164 15.174382
1000 3.2558363 -0.85179366 0 2.3979379 15.969928
Loop time of 0.34733 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.233341 (67.1814)
Neigh time (%) = 0.0635982 (18.3106)
Comm time (%) = 0.00819516 (2.35948)
Outpt time (%) = 0.0112507 (3.23921)
Other time (%) = 0.0309446 (8.90928)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 306 ave 306 max 306 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7777 ave 7777 max 7777 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7777
Ave neighs/atom = 9.72125
Neighbor list builds = 203
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
dump_modify 1 every 5
thermo 5
minimize 0.001 100 1000
Memory usage per processor = 2.16199 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.2558363 -0.85179366 0 2.3979379 15.969928
1005 3.2558363 -2.4413786 0 0.80835297 5.4982994
1010 3.2558363 -2.6930024 0 0.55672923 3.4763561
1015 3.2558363 -2.7915434 0 0.45818818 2.7004125
1020 3.2558363 -2.8473652 0 0.40236645 2.2710995
1025 3.2558363 -2.8801981 0 0.36953347 2.0454244
1030 3.2558363 -2.9057319 0 0.34399973 1.8826037
1035 3.2558363 -2.9290193 0 0.32071229 1.7428917
1039 3.2558363 -2.9396453 0 0.31008627 1.6662179
Loop time of 0.0738001 on 1 procs for 39 steps with 800 atoms
Minimization stats:
E initial, next-to-last, final = -0.851794 -2.93825 -2.93965
Gradient 2-norm init/final= 1901.5 21.4893
Gradient inf-norm init/final= 405.821 7.08876
Iterations = 39
Force evaluations = 158
Pair time (%) = 0.056319 (76.3129)
Neigh time (%) = 0.00313663 (4.25018)
Comm time (%) = 0.000870228 (1.17917)
Outpt time (%) = 0.0078578 (10.6474)
Other time (%) = 0.00561643 (7.61032)
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: 7292 ave 7292 max 7292 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7292
Ave neighs/atom = 9.115
Neighbor list builds = 10
Dangerous builds = 0
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