55 lines
1.4 KiB
Groff
55 lines
1.4 KiB
Groff
LAMMPS (1 Feb 2014)
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# REAX potential for high energy CHON systems
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# .....
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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 = (0 0 0) to (25 25 25)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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105 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.rdx H C O N
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neighbor 2 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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fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
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fix 3 all temp/berendsen 500.0 500.0 100.0
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timestep 0.25
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#dump 1 all atom 30 dump.reax.rdx
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run 3000
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Memory usage per processor = 17.2352 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10197.932 0 -10197.932 38.347492
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3000 504.09091 -10089.419 0 -9933.149 1731.8291
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Loop time of 13.4566 on 1 procs for 3000 steps with 105 atoms
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Pair time (%) = 12.4014 (92.1588)
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Neigh time (%) = 0.272146 (2.02239)
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Comm time (%) = 0.0201037 (0.149396)
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Outpt time (%) = 1.69277e-05 (0.000125795)
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Other time (%) = 0.762898 (5.66932)
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Nlocal: 105 ave 105 max 105 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 645 ave 645 max 645 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3064 ave 3064 max 3064 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3064
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Ave neighs/atom = 29.181
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Neighbor list builds = 300
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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