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lammps/examples/min/log.min.22Jan08.linux.4
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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)
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
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 -2.6248859 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 3.3563053 -0.95112673 0 2.3988855 15.316922
700 3.3113274 -0.90709652 0 2.3980221 15.652869
800 3.3089154 -0.90327917 0 2.399432 15.697984
900 3.3900708 -0.98710468 0 2.3966097 15.171255
1000 3.2386649 -0.83429705 0 2.3982954 16.064297
Loop time of 0.568339 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.0688104 (12.1073)
Neigh time (%) = 0.0190786 (3.35691)
Comm time (%) = 0.370314 (65.1573)
Outpt time (%) = 0.0209163 (3.68025)
Other time (%) = 0.0892194 (15.6983)
Nlocal: 200 ave 204 max 195 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 171.25 ave 178 max 164 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1945.5 ave 2001 max 1885 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 7782
Ave neighs/atom = 9.7275
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 = 2.13766 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.2386649 -0.83429705 0 2.3982954 16.064297
1005 3.2386649 -2.4412202 0 0.79137221 5.4750899
1010 3.2386649 -2.6704653 0 0.56212715 3.6753608
1015 3.2386649 -2.7751731 0 0.45741931 2.8423162
1020 3.2386649 -2.8360277 0 0.39656469 2.3520814
1025 3.2386649 -2.8726943 0 0.35989815 2.0852571
1030 3.2386649 -2.9014961 0 0.33109631 1.9053653
1035 3.2386649 -2.9253961 0 0.30719629 1.7699854
1040 3.2386649 -2.9415382 0 0.2910542 1.6681889
1041 3.2386649 -2.9431408 0 0.28945158 1.6545916
Loop time of 0.137133 on 4 procs for 41 steps with 800 atoms
Minimization stats:
E initial, next-to-last, final = -0.834297 -2.94154 -2.94314
Gradient 2-norm init/final= 1924.77 21.9747
Gradient inf-norm init/final= 400.514 7.66095
Iterations = 41
Force evaluations = 167
Pair time (%) = 0.0175278 (12.7816)
Neigh time (%) = 0.000900388 (0.656581)
Comm time (%) = 0.0535257 (39.0321)
Outpt time (%) = 0.0161285 (11.7612)
Other time (%) = 0.0490503 (35.7685)
Nlocal: 200 ave 201 max 198 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 171.25 ave 175 max 170 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 1821.5 ave 1854 max 1769 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 7286
Ave neighs/atom = 9.1075
Neighbor list builds = 10
Dangerous builds = 0
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