forked from lijiext/lammps
112 lines
3.8 KiB
Groff
112 lines
3.8 KiB
Groff
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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2 by 2 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 = 2.06114 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 -0.77935264 0 2.5301106 15.833296
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600 3.3888915 -0.85213742 0 2.532518 15.162759
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700 3.2123632 -0.67641807 0 2.5319297 16.310592
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800 3.3016497 -0.76571656 0 2.531806 15.639198
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900 3.4621454 -0.9260857 0 2.531732 14.772965
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1000 3.2803075 -0.74465936 0 2.5315477 15.835597
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Loop time of 0.0822566 on 4 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.032889 (39.9834)
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Neigh time (%) = 0.0120565 (14.6572)
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Comm time (%) = 0.0212089 (25.7839)
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Outpt time (%) = 0.00666136 (8.09826)
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Other time (%) = 0.00944078 (11.4772)
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Nlocal: 200 ave 202 max 198 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 170.25 ave 176 max 167 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Neighs: 1936.75 ave 1963 max 1896 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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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 = 2.74779 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.2803075 -0.74465936 0 2.5315477 15.835597
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1050 3.2803075 -2.8198371 0 0.45636995 1.6553949
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1100 3.2803075 -2.8554989 0 0.42070813 1.6571551
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1150 3.2803075 -2.8646695 0 0.41153758 1.7045388
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1200 3.2803075 -2.8688213 0 0.40738582 1.6922085
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1250 3.2803075 -2.8764988 0 0.39970826 1.6948532
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1300 3.2803075 -2.8776606 0 0.39854651 1.6821387
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1350 3.2803075 -2.8789379 0 0.39726915 1.6715024
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1365 3.2803075 -2.879076 0 0.3971311 1.66923
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Loop time of 0.117383 on 4 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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-0.744659361981 -2.87907436106 -2.8790759758
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Force two-norm initial, final = 2006.88 0.477401
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Force max component initial, final = 395.193 0.0879763
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Final line search alpha, max atom move = 0.00334856 0.000294593
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Iterations, force evaluations = 365 1437
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Pair time (%) = 0.0659144 (56.1533)
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Neigh time (%) = 0.00463283 (3.94676)
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Comm time (%) = 0.0184944 (15.7556)
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Outpt time (%) = 0.00752294 (6.40888)
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Other time (%) = 0.0208185 (17.7355)
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Nlocal: 200 ave 204 max 194 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Nghost: 171.75 ave 173 max 170 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Neighs: 1762.75 ave 1797 max 1711 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Total # of neighbors = 7051
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Ave neighs/atom = 8.81375
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Neighbor list builds = 78
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Dangerous builds = 0
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