forked from lijiext/lammps
59 lines
1.9 KiB
Groff
59 lines
1.9 KiB
Groff
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LAMMPS (20 Sep 2010)
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# LAMMPS input for coupling MD/Quantum
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units metal
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dimension 3
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atom_style atomic
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atom_modify sort 0 0.0
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lattice diamond 5.43
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Lattice spacing in x,y,z = 5.43 5.43 5.43
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region box block 0 1 0 1 0 1
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create_box 1 box
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Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 8 atoms
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mass 1 28.08
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velocity all create 300.0 87293 loop geom
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fix 1 all nve
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fix 2 all external
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dump 1 all custom 1 dump.md id type x y z fx fy fz
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thermo 1
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run 10
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Memory usage per processor = 1.25982 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 0 0 0.2714463 1810.9378
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1 298.22165 0 0 0.26983722 1800.2029
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2 293.2839 0 0 0.26536943 1770.3964
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3 286.18537 0 0 0.25894654 1727.5464
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4 277.61576 0 0 0.25119258 1675.8163
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5 267.3325 0 0 0.24188807 1613.7418
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6 254.94702 0 0 0.23068142 1538.9774
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7 240.91176 0 0 0.21798202 1454.2541
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8 226.27996 0 0 0.20474287 1365.9298
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9 212.1059 0 0 0.19191788 1280.3687
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10 199.27609 0 0 0.18030919 1202.922
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Loop time of 80.663 on 1 procs for 10 steps with 8 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 4.91142e-05 (6.08882e-05)
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Outpt time (%) = 0.00111485 (0.0013821)
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Other time (%) = 80.6618 (99.9986)
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Nlocal: 8 ave 8 max 8 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 10 ave 10 max 10 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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