(7571a9ff) · Commits · 郑智淋 / lammps

examples/comb/log.comb.HfO2.10Sep10.linux.1

deleted100644 → 0

+0 −138

Original line number	Diff line number	Diff line
		LAMMPS (10 Sep 2010)
		units metal
		atom_style charge
		dimension 3
		boundary p p p

		read_data data.m-HfO2
		triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
		1 by 1 by 1 processor grid
		1500 atoms
		#read_data data.t-HfO2
		#read_data data.c-HfO2

		mass 1 178.0
		group type1 type 1
		500 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
		1000 atoms in group type2
		compute charge2 type2 property/atom q
		compute q2 type2 reduce ave c_charge2

		pair_style comb
		pair_coeff * * ffield.comb Hf O

		neighbor 0.5 bin
		neigh_modify every 10 delay 10 check yes

		timestep 0.00020

		#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
		#dump_modify 1 element Hf O
		thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
		thermo_modify norm yes

		fix 1 all nvt temp 300.0 300.0 0.1
		thermo 1
		run 1
		Memory usage per processor = 6.89154 Mbytes
		Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
		0 0 -9.8329611 -9.8329611 4.8227648 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
		1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
		Loop time of 0.546675 on 1 procs for 1 steps with 1500 atoms

		Pair time (%) = 0.546282 (99.9281)
		Neigh time (%) = 0 (0)
		Comm time (%) = 0.00017786 (0.0325349)
		Outpt time (%) = 9.60827e-05 (0.0175758)
		Other time (%) = 0.000118971 (0.0217626)

		Nlocal: 1500 ave 1500 max 1500 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 10100 ave 10100 max 10100 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 0 ave 0 max 0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 1037500
		Ave neighs/atom = 691.667
		Neighbor list builds = 0
		Dangerous builds = 0
		fix 2 all qeq/comb 1 0.003 file fq.out
		run 5
		Memory usage per processor = 7.7117 Mbytes
		Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
		1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677
		2 0.46103391 -9.9338761 -9.9339356 2.1340615 -12.067997 -399232.34 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677
		3 1.2357276 -9.9338798 -9.9340394 2.1339831 -12.068023 -398831.5 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677
		4 2.4216327 -9.9338857 -9.9341985 2.1338653 -12.068064 -398238.96 17627.802 25.642 25.957 26.4845 -4.46691 3.2601311 -1.6300656
		5 4.0158933 -9.9338815 -9.9344003 2.1336856 -12.068086 -397454.93 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
		6 6.0146939 -9.9338794 -9.9346563 2.1334629 -12.068119 -396477.31 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
		Loop time of 4.5025 on 1 procs for 5 steps with 1500 atoms

		Pair time (%) = 2.71886 (60.3855)
		Neigh time (%) = 0 (0)
		Comm time (%) = 0.000733852 (0.0162988)
		Outpt time (%) = 0.000444412 (0.00987034)
		Other time (%) = 1.78246 (39.5883)

		Nlocal: 1500 ave 1500 max 1500 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 10100 ave 10100 max 10100 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 0 ave 0 max 0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 1037500
		Ave neighs/atom = 691.667
		Neighbor list builds = 0
		Dangerous builds = 0

		unfix 1
		fix 1 all box/relax aniso 0.0 vmax 0.0002
		minimize 1.0e-12 1.0e-18 1000 10000
		Memory usage per processor = 9.18798 Mbytes
		Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
		6 6.0146939 -10.070461 -10.071238 1.978649 -12.049887 -453007.2 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
		7 6.0146939 -10.091347 -10.092124 1.9597502 -12.051874 -263170.24 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
		8 6.0146939 -10.09497 -10.095747 1.9575878 -12.053335 -167913.12 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
		9 6.0146939 -10.098056 -10.098833 1.9582861 -12.057119 -188050 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
		10 6.0146939 -10.098434 -10.099211 1.9582299 -12.057441 -178301.71 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
		11 6.0146939 -10.098434 -10.099211 1.9582299 -12.057441 -178301.71 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
		Loop time of 22.3239 on 1 procs for 5 steps with 1500 atoms

		Minimization stats:
		Stopping criterion = linesearch alpha is zero
		Energy initial, next-to-last, final =
		-10.0712383846 -10.0992114169 -10.0992114169
		Force two-norm initial, final = 163.811 26.5741
		Force max component initial, final = 8.31614 2.13371
		Final line search alpha, max atom move = 2.23478e-08 4.76837e-08
		Iterations, force evaluations = 5 40

		Pair time (%) = 22.314 (99.956)
		Neigh time (%) = 0 (0)
		Comm time (%) = 0.00569868 (0.0255273)
		Outpt time (%) = 0.000417233 (0.001869)
		Other time (%) = 0.0037148 (0.0166405)

		Nlocal: 1500 ave 1500 max 1500 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 10100 ave 10100 max 10100 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 0 ave 0 max 0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 1037500
		Ave neighs/atom = 691.667
		Neighbor list builds = 0
		Dangerous builds = 0

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