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lammps/examples/comb/log.comb3.4Nov13.linux.4
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LAMMPS (5 Nov 2013)
# Graphene-OH on Cu2O (110) surface
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.comb3-OHCCu
triclinic box = (0 0 0) to (21.3 24.6 23.8162) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
682 atoms
mass 1 16.0
mass 2 63.5
mass 3 1.00
mass 4 12.0
mass 5 12.0
pair_style comb3 polar_off
pair_coeff * * ffield.comb3 O Cu H C C
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
dump 1 all cfg 10 *.cfg mass type xs ys zs id type q
dump_modify 1 element O Cu H C C
fix 1 all nve
fix 2 all qeq/comb 10 1e-3 file fq.out
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz
thermo_modify norm yes
velocity all create 300.0 2398378
thermo 10
run 100
Memory usage per processor = 12.9876 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
0 300 -4.3728818 -4.411603 -3.8436746 -0.56792838 -21237.662 12479.212 21.3 24.6 23.8162
10 458.96416 -4.372855 -4.4320938 -3.8642394 -0.56785436 -18030.197 12479.212 21.3 24.6 23.8162
20 745.46506 -4.3728583 -4.4690759 -3.9006637 -0.56841223 -17209.979 12479.212 21.3 24.6 23.8162
30 919.42182 -4.3729439 -4.4916142 -3.9225611 -0.56905307 -18503.561 12479.212 21.3 24.6 23.8162
40 967.18839 -4.3732195 -4.4980551 -3.9280005 -0.57005462 -27594.263 12479.212 21.3 24.6 23.8162
50 954.87724 -4.373215 -4.4964616 -3.9251111 -0.57135052 -23703.989 12479.212 21.3 24.6 23.8162
60 1053.1861 -4.3733731 -4.5093085 -3.9366603 -0.57264818 2655.0236 12479.212 21.3 24.6 23.8162
70 1183.3656 -4.3735981 -4.5263358 -3.9524581 -0.57387771 9399.6669 12479.212 21.3 24.6 23.8162
80 1248.7675 -4.3738256 -4.5350047 -3.959893 -0.57511172 12251.912 12479.212 21.3 24.6 23.8162
90 1294.7086 -4.3741275 -4.5412364 -3.9649951 -0.57624126 17340.618 12479.212 21.3 24.6 23.8162
100 1322.3053 -4.3743594 -4.5450302 -3.9676954 -0.57733479 21593.239 12479.212 21.3 24.6 23.8162
Loop time of 8.25897 on 4 procs for 100 steps with 682 atoms
Pair time (%) = 3.15634 (38.2171)
Neigh time (%) = 0.0382928 (0.463651)
Comm time (%) = 0.7826 (9.47576)
Outpt time (%) = 0.0133025 (0.161067)
Other time (%) = 4.26844 (51.6824)
Nlocal: 170.5 ave 235 max 113 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 3861.75 ave 4575 max 3157 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 91328 ave 129873 max 56453 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 365312
Ave neighs/atom = 535.648
Neighbor list builds = 1
Dangerous builds = 0
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