109 lines
3.6 KiB
Groff
109 lines
3.6 KiB
Groff
LAMMPS (5 Oct 2007)
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# 2d Lennard-Jones melt and subsequent energy minimization
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
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2 by 2 by 1 processor grid
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create_atoms 1 box
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Created 800 atoms
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mass 1 1.0
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velocity all create 5.0 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all enforce2d
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dump 1 all atom 100 dump.min
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thermo 100
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run 1000
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Memory usage per processor = 1.33634 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.6248859 0 2.3657391 5.0164128
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100 3.3187244 -0.91317552 0 2.3993263 15.67743
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200 3.3622965 -0.95733145 0 2.3986608 15.394538
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300 3.3080536 -0.90276902 0 2.3990819 15.630094
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400 3.3372243 -0.93276044 0 2.3982066 15.528389
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500 3.3865341 -0.98224076 0 2.3979436 15.359952
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600 3.2764258 -0.87262149 0 2.397661 15.878461
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700 3.3464635 -0.94053604 0 2.3996529 15.464539
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800 3.2357418 -0.82868569 0 2.4009891 16.062937
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900 3.3306205 -0.92469348 0 2.3996821 15.647515
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1000 3.3072883 -0.90277016 0 2.398317 15.73487
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Loop time of 0.528082 on 4 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.0636179 (12.047)
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Neigh time (%) = 0.0185205 (3.50712)
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Comm time (%) = 0.346179 (65.554)
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Outpt time (%) = 0.0200128 (3.78971)
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Other time (%) = 0.079752 (15.1022)
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Nlocal: 200 ave 203 max 195 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Nghost: 171.75 ave 183 max 163 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Neighs: 1947.5 ave 2035 max 1881 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Total # of neighbors = 7790
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Ave neighs/atom = 9.7375
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Neighbor list builds = 203
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Dangerous builds = 0
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neigh_modify delay 0 every 1 check yes
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dump_modify 1 every 5
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thermo 5
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minimize 0.001 100 1000
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Memory usage per processor = 1.79433 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.3072883 -0.90277016 0 2.398317 15.73487
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1005 3.3072883 -2.4584757 0 0.84261145 5.3963204
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1010 3.3072883 -2.7137644 0 0.58732273 3.3754134
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1015 3.3072883 -2.7970495 0 0.50403764 2.7104125
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1020 3.3072883 -2.8520047 0 0.4490825 2.2911702
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1025 3.3072883 -2.8872265 0 0.41386062 2.0471665
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1030 3.3072883 -2.9164826 0 0.38460452 1.8554645
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1035 3.3072883 -2.9365465 0 0.36454064 1.7578606
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1038 3.3072883 -2.9438826 0 0.35720459 1.711493
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Loop time of 0.1108 on 4 procs for 38 steps with 800 atoms
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Minimization stats:
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E initial, next-to-last, final = -0.90277 -2.94232 -2.94388
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Gradient 2-norm init/final= 1856.29 22.1115
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Gradient inf-norm init/final= 282.389 7.156
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Iterations = 38
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Force evaluations = 148
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Pair time (%) = 0.0117812 (10.6328)
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Neigh time (%) = 0.000997961 (0.900684)
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Comm time (%) = 0.0447497 (40.3877)
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Outpt time (%) = 0.0136306 (12.3019)
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Other time (%) = 0.0396408 (35.7768)
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Nlocal: 200 ave 203 max 197 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 172 ave 174 max 170 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Neighs: 1819.75 ave 1838 max 1810 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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Total # of neighbors = 7279
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Ave neighs/atom = 9.09875
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Neighbor list builds = 11
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Dangerous builds = 0
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