forked from lijiext/lammps
61 lines
2.1 KiB
Groff
61 lines
2.1 KiB
Groff
LAMMPS (10 Sep 2010)
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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 1 by 1 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 = 1.9804 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -2047.619275988 0 -2047.619275988 1411.6115250824
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10 3.6258171825577 -2047.9367433504 0 -2047.7205859045 -299.36770163293
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20 3.4854376918889 -2048.0660279746 0 -2047.8582394206 475.16844872588
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30 2.513762558076 -2047.683194576 0 -2047.5333336021 -338.78447608844
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40 3.028268504721 -2047.8909509025 0 -2047.7104170386 30.336594038058
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50 1.9909740924698 -2047.6767143296 0 -2047.5580200179 -711.00590010313
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60 3.021838708079 -2047.8022916612 0 -2047.6221411174 885.14836690616
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70 3.7978262040119 -2048.0109711404 0 -2047.7845591701 -398.03834839448
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80 3.7467426870967 -2047.9462376325 0 -2047.7228710674 225.47962269955
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90 2.6678278553558 -2047.7300185672 0 -2047.5709728055 -443.0120735204
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100 2.7677480003544 -2047.8631507977 0 -2047.6981481766 -203.18420056957
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Loop time of 0.482064 on 1 procs for 100 steps with 21 atoms
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Pair time (%) = 0.479252 (99.4167)
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Neigh time (%) = 0.00102139 (0.211878)
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Comm time (%) = 0.000773907 (0.16054)
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Outpt time (%) = 0.000720024 (0.149363)
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Other time (%) = 0.000296593 (0.0615256)
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Nlocal: 21 ave 21 max 21 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 546 ave 546 max 546 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1110 ave 1110 max 1110 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1110
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Ave neighs/atom = 52.8571
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Neighbor list builds = 10
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Dangerous builds = 0
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