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lammps/examples/reax/log.reaxc.tatb.18Feb13.linux.4
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LAMMPS (18 Feb 2013)
# ReaxFF potential for TATB system
# this run is equivalent to reax/in.reax.tatb,
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 2 by 2 MPI processor grid
384 atoms
pair_style reax/c control.reax_c.tatb
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 5
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 0.0625
#dump 1 all custom 100 dump.reaxc.tatb id type q x y z
#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
fix 3 all reax/c/bonds 1 1 25 bonds.reaxc.tatb
run 25
Memory usage per processor = 15.9354 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -44760.998 -44760.998 7827.7868 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277
5 0.61603967 -44761.698 -44760.994 8934.6345 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671
10 2.352555 -44763.227 -44760.541 12288.585 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9755 0 6381.7133
15 4.9013276 -44766.36 -44760.764 17717.042 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2303 0 6370.3965
20 7.8294571 -44769.686 -44760.747 25205.564 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5115 0 6355.2627
25 10.697903 -44772.904 -44760.691 34232.722 -61069.308 490.25887 4.7163736 0 1570.7397 20.181347 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3809 0 6336.8616
Loop time of 2.19565 on 4 procs for 25 steps with 384 atoms
Pair time (%) = 1.78154 (81.1395)
Neigh time (%) = 0.23525 (10.7144)
Comm time (%) = 0.00612241 (0.278842)
Outpt time (%) = 0.000768185 (0.0349866)
Other time (%) = 0.171971 (7.83236)
Nlocal: 96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5118 ave 5118 max 5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 79754 ave 79754 max 79754 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 319016
Ave neighs/atom = 830.771
Neighbor list builds = 5
Dangerous builds = 0
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