forked from lijiext/lammps
112 lines
3.8 KiB
Groff
112 lines
3.8 KiB
Groff
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LAMMPS (10 Jan 2012)
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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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1 by 1 by 1 MPI 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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pair_modify shift yes
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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 = 2.06282 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.461717 0 2.532033 5.0190509
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100 3.2788864 -0.74311698 0 2.5316708 15.912832
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200 3.3041082 -0.77000277 0 2.5299752 15.602653
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300 3.3840228 -0.84859211 0 2.5312006 15.188203
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400 3.3916063 -0.85694601 0 2.5304208 15.383853
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500 3.3136052 -0.77935263 0 2.5301106 15.833296
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600 3.3888915 -0.85213741 0 2.532518 15.162759
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700 3.2123662 -0.67642106 0 2.5319297 16.310578
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800 3.3016847 -0.76574936 0 2.5318082 15.639067
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900 3.463125 -0.92707601 0 2.5317201 14.770608
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1000 3.3134849 -0.7783474 0 2.5309957 15.658702
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Loop time of 0.202955 on 1 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.127084 (62.6168)
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Neigh time (%) = 0.0454805 (22.4091)
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Comm time (%) = 0.00529456 (2.60874)
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Outpt time (%) = 0.00619006 (3.04997)
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Other time (%) = 0.0189059 (9.31531)
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 316 ave 316 max 316 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7747 ave 7747 max 7747 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7747
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Ave neighs/atom = 9.68375
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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 25
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thermo 50
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minimize 1.0e-6 0.001 1000 10000
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Memory usage per processor = 2.74947 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.3134849 -0.7783474 0 2.5309957 15.658702
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1050 3.3134849 -2.808351 0 0.50099208 1.7334413
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1100 3.3134849 -2.8586611 0 0.45068195 1.6058414
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1150 3.3134849 -2.8712625 0 0.43808058 1.6049732
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1200 3.3134849 -2.8785429 0 0.43080018 1.5883814
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1250 3.3134849 -2.8832131 0 0.42612994 1.6155122
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1300 3.3134849 -2.8882533 0 0.42108976 1.6323994
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1350 3.3134849 -2.8953262 0 0.41401689 1.5991374
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1365 3.3134849 -2.895477 0 0.41386606 1.5988878
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Loop time of 0.287008 on 1 procs for 365 steps with 800 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-0.778347402608 -2.89547454669 -2.89547702741
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Force two-norm initial, final = 1921.37 0.684479
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Force max component initial, final = 298.456 0.229696
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Final line search alpha, max atom move = 0.00501944 0.00115295
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Iterations, force evaluations = 365 1305
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Pair time (%) = 0.23213 (80.8794)
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Neigh time (%) = 0.0182872 (6.37167)
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Comm time (%) = 0.00441384 (1.53788)
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Outpt time (%) = 0.00858235 (2.99029)
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Other time (%) = 0.0235941 (8.22073)
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 319 ave 319 max 319 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7040 ave 7040 max 7040 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7040
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Ave neighs/atom = 8.8
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Neighbor list builds = 83
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Dangerous builds = 0
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