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lammps/examples/min/log.min.22Jun07.liberty.4
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LAMMPS (22 June 2007)
# 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 = 1.44958 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.6248859 0 2.3657391 10.863748
100 3.3056095 -0.90010417 0 2.3993073 34.161569
200 3.3179673 -0.91237776 0 2.3993683 33.885931
300 3.2898718 -0.88383768 0 2.3998656 34.100539
400 3.3040789 -0.8979868 0 2.3998969 33.870872
500 3.3858715 -0.98323293 0 2.39629 33.00502
600 3.3016075 -0.89577331 0 2.3996436 34.094211
700 3.3530103 -0.94642636 0 2.4002971 33.706321
800 3.2765339 -0.87171428 0 2.3986761 34.272397
900 3.4084164 -1.0031926 0 2.398833 32.606983
1000 3.3077995 -0.90272314 0 2.3988743 33.989676
Loop time of 0.362762 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.0987712 (27.2276)
Neigh time (%) = 0.0306859 (8.45897)
Comm time (%) = 0.164804 (45.4305)
Outpt time (%) = 0.0234722 (6.47043)
Other time (%) = 0.0450281 (12.4126)
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 170.75 ave 175 max 167 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 1943 ave 1984 max 1900 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Total # of neighbors = 7772
Ave neighs/atom = 9.715
Neighbor list builds = 204
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 = 1.90765 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3077995 -0.90272314 0 2.3988743 33.989676
1005 3.3077995 -2.4349846 0 0.86661284 12.143512
1010 3.3077995 -2.7077137 0 0.59388372 7.3653436
1015 3.3077995 -2.8095165 0 0.49208093 5.52331
1020 3.3077995 -2.8698628 0 0.43173457 4.5567353
1025 3.3077995 -2.9017222 0 0.3998752 4.1175547
1030 3.3077995 -2.9229662 0 0.37863118 3.8267031
1034 3.3077995 -2.9342146 0 0.36738284 3.7139314
Loop time of 0.072973 on 4 procs for 34 steps with 800 atoms
Minimization stats:
E initial, next-to-last, final = -0.902723 -2.93279 -2.93421
Gradient 2-norm init/final= 1904.03 19.9961
Gradient inf-norm init/final= 304.285 6.47018
Iterations = 34
Force evaluations = 140
Pair time (%) = 0.0167579 (22.9645)
Neigh time (%) = 0.00157726 (2.16143)
Comm time (%) = 0.0223088 (30.5713)
Outpt time (%) = 0.0142592 (19.5404)
Other time (%) = 0.0180699 (24.7624)
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 171 ave 172 max 170 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 1828.5 ave 1839 max 1816 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 7314
Ave neighs/atom = 9.1425
Neighbor list builds = 10
Dangerous builds = 0
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