forked from lijiext/lammps
72 lines
2.9 KiB
Groff
72 lines
2.9 KiB
Groff
LAMMPS (29 Jun 2012)
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# SiO2 for COMB potential
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units metal
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atom_style charge
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read_data data.comb
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triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0)
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1 by 1 by 1 MPI processor grid
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32400 atoms
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mass 1 28.0855
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group type1 type 1
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10800 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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mass 2 16.00
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group type2 type 2
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21600 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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pair_style comb
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pair_coeff * * ffield.comb Si O
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neighbor 0.5 bin
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neigh_modify every 10 delay 0 check yes
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timestep 0.0002
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thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
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thermo_modify norm yes
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velocity all create 300.0 3482028
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fix 1 all nvt temp 300.0 300.0 0.1
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fix 2 all qeq/comb 10 0.001 file fq.out
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thermo 10
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run 100
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Memory usage per processor = 95.0552 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Press Volume
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0 300 -6.800513 -6.8392899 4.6301362 -11.469426 2.8887101 -1.444355 14558.344 462016.62
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10 271.62515 -6.8007192 -6.8358285 4.6332165 -11.469045 2.8882392 -1.4441196 14514.953 462016.62
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20 238.98408 -6.8009297 -6.8318199 4.6310324 -11.462852 2.8879087 -1.4439543 13651.411 462016.62
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30 210.3787 -6.8010518 -6.8282445 4.6294419 -11.457686 2.8878659 -1.4439329 12043.903 462016.62
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40 193.1516 -6.8010917 -6.8260577 4.6290792 -11.455137 2.8882154 -1.4441076 9835.5857 462016.62
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50 191.94742 -6.8010622 -6.8258726 4.630419 -11.456292 2.8890872 -1.4445436 6942.5175 462016.62
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60 207.61185 -6.800982 -6.8278171 4.63437 -11.462187 2.8904146 -1.4452072 3246.4843 462016.62
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70 236.98233 -6.8008686 -6.8315 4.6406466 -11.472147 2.8920875 -1.4460437 -1291.732 462016.62
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80 273.85158 -6.800735 -6.8361321 4.6488576 -11.48499 2.894141 -1.4470705 -6592.9936 462016.62
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90 310.76808 -6.8006054 -6.8407741 4.6597903 -11.500564 2.8962597 -1.4481298 -12439.324 462016.62
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100 340.98434 -6.8004987 -6.844573 4.67158 -11.516153 2.8982813 -1.4491406 -18618.072 462016.62
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Loop time of 648.075 on 1 procs for 100 steps with 32400 atoms
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Pair time (%) = 151.932 (23.4435)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0529873 (0.00817611)
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Outpt time (%) = 0.0037415 (0.000577325)
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Other time (%) = 496.087 (76.5477)
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Nlocal: 32400 ave 32400 max 32400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 42400 ave 42400 max 42400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.85289e+07 ave 1.85289e+07 max 1.85289e+07 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 18528904
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Ave neighs/atom = 571.88
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Neighbor list builds = 0
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Dangerous builds = 0
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