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lammps/bench/POTENTIALS/log.26Jun12.comb.4
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LAMMPS (29 Jun 2012)
# SiO2 for COMB potential
units metal
atom_style charge
read_data data.comb
triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
32400 atoms
mass 1 28.0855
group type1 type 1
10800 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
mass 2 16.00
group type2 type 2
21600 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
pair_style comb
pair_coeff * * ffield.comb Si O
neighbor 0.5 bin
neigh_modify every 10 delay 0 check yes
timestep 0.0002
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
thermo_modify norm yes
velocity all create 300.0 3482028
fix 1 all nvt temp 300.0 300.0 0.1
fix 2 all qeq/comb 10 0.001 file fq.out
thermo 10
run 100
Memory usage per processor = 26.6527 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Press Volume
0 300 -6.800513 -6.8392899 4.6301362 -11.469426 2.8887101 -1.444355 14558.344 462016.62
10 271.62515 -6.8007192 -6.8358285 4.6332165 -11.469045 2.8882392 -1.4441196 14514.953 462016.62
20 238.98408 -6.8009297 -6.8318199 4.6310324 -11.462852 2.8879087 -1.4439543 13651.411 462016.62
30 210.3787 -6.8010518 -6.8282445 4.6294419 -11.457686 2.8878659 -1.4439329 12043.903 462016.62
40 193.1516 -6.8010917 -6.8260577 4.6290792 -11.455137 2.8882154 -1.4441076 9835.5857 462016.62
50 191.94742 -6.8010622 -6.8258726 4.630419 -11.456292 2.8890872 -1.4445436 6942.5175 462016.62
60 207.61185 -6.800982 -6.8278171 4.63437 -11.462187 2.8904146 -1.4452072 3246.4843 462016.62
70 236.98233 -6.8008686 -6.8315 4.6406466 -11.472147 2.8920875 -1.4460437 -1291.732 462016.62
80 273.85158 -6.800735 -6.8361321 4.6488576 -11.48499 2.894141 -1.4470705 -6592.9936 462016.62
90 310.76808 -6.8006054 -6.8407741 4.6597903 -11.500564 2.8962597 -1.4481298 -12439.324 462016.62
100 340.98434 -6.8004987 -6.844573 4.67158 -11.516153 2.8982813 -1.4491406 -18618.072 462016.62
Loop time of 166.681 on 4 procs for 100 steps with 32400 atoms
Pair time (%) = 38.5193 (23.1097)
Neigh time (%) = 0 (0)
Comm time (%) = 0.700634 (0.420345)
Outpt time (%) = 0.00150448 (0.000902613)
Other time (%) = 127.459 (76.4691)
Nlocal: 8100 ave 8106 max 8094 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 20650 ave 20686 max 20614 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 4.63223e+06 ave 4.63577e+06 max 4.62881e+06 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 18528904
Ave neighs/atom = 571.88
Neighbor list builds = 0
Dangerous builds = 0
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