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lammps/examples/reax/log.reax.rdx.9Jan09.linux.1
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LAMMPS (9 Jan 2009)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 1 by 1 processor grid
21 atoms
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
thermo_modify format float %15.14g
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 1.9804 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -2047.6192801334 0 -2047.6192801334 1411.6115263466
10 3.6258171813679 -2047.9367433642 0 -2047.7205859183 -299.36769970561
20 3.4854376925069 -2048.0660279873 0 -2047.8582394332 475.16845315344
30 2.5137625579087 -2047.6831945786 0 -2047.5333336047 -338.78447400608
40 3.028268506362 -2047.8909509029 0 -2047.7104170389 30.336593968351
50 1.9909740924203 -2047.6767143308 0 -2047.5580200191 -711.00589942496
60 3.0218387059402 -2047.8022916718 0 -2047.6221411281 885.14836573571
70 3.7978262058847 -2048.0109710832 0 -2047.7845591128 -398.03834475587
80 3.7467426883643 -2047.9462376339 0 -2047.7228710687 225.47962761808
90 2.6678278539028 -2047.7300185675 0 -2047.5709728059 -443.01207186006
100 2.7677479999004 -2047.863150798 0 -2047.698148177 -203.18419576651
Loop time of 0.624502 on 1 procs for 100 steps with 21 atoms
Pair time (%) = 0.621737 (99.5573)
Neigh time (%) = 0.00102305 (0.163819)
Comm time (%) = 0.000733376 (0.117434)
Outpt time (%) = 0.000679255 (0.108767)
Other time (%) = 0.000328779 (0.0526466)
Nlocal: 21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 546 ave 546 max 546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1110 ave 1110 max 1110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1110
Ave neighs/atom = 52.8571
Neighbor list builds = 10
Dangerous builds = 0
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