forked from lijiext/lammps
61 lines
2.1 KiB
Groff
61 lines
2.1 KiB
Groff
LAMMPS (7 Jul 2009)
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# REAX potential for RDX system
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# this run is equivalent to GRASP testreax
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units real
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atom_style charge
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read_data data.rdx
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orthogonal box = (35 35 35) to (48 48 48)
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1 by 2 by 2 processor grid
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21 atoms
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pair_style reax 10.0 1.0e-6
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pair_coeff * * ffield.reax 1 2 3 4
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neighbor 2.5 bin
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neigh_modify every 10 delay 0 check no
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fix 1 all nve
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thermo 10
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thermo_modify format float %15.14g
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timestep 1.0
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dump 1 all atom 10 dump.reax.rdx
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run 100
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Memory usage per processor = 2.12595 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -2047.619198364 0 -2047.619198364 1411.6115014455
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10 3.6258172064233 -2047.9367430834 0 -2047.720585636 -299.36773853231
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20 3.4854376755222 -2048.0660277267 0 -2047.8582391737 475.16836372124
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30 2.5137625613646 -2047.6831945262 0 -2047.5333335521 -338.78451555999
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40 3.0282685107275 -2047.8909508952 0 -2047.7104170309 30.336594625277
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50 1.9909741168896 -2047.6767142995 0 -2047.5580199864 -711.00591844289
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60 3.0218388134802 -2047.802290215 0 -2047.6221396649 885.14839263854
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70 3.7978262741497 -2048.0109705523 0 -2047.7845585778 -398.03839906035
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80 3.7467427256751 -2047.9462376146 0 -2047.7228710472 225.47957554937
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90 2.6678279363425 -2047.7300185521 0 -2047.5709727857 -443.01208904133
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100 2.7677479912881 -2047.8631507982 0 -2047.6981481776 -203.18423218689
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Loop time of 0.971072 on 4 procs for 100 steps with 21 atoms
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Pair time (%) = 0.740989 (76.3063)
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Neigh time (%) = 0.000376165 (0.0387371)
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Comm time (%) = 0.222863 (22.9503)
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Outpt time (%) = 0.00620872 (0.639368)
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Other time (%) = 0.000634015 (0.0652902)
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Nlocal: 5.25 ave 14 max 0 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Nghost: 355.5 ave 433 max 282 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Neighs: 305 ave 784 max 0 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 1220
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Ave neighs/atom = 58.0952
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Neighbor list builds = 10
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Dangerous builds = 0
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