forked from lijiext/lammps
74 lines
3.1 KiB
Groff
74 lines
3.1 KiB
Groff
LAMMPS (11 May 2014)
|
|
# 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 33.8162) with tilt (0 0 0)
|
|
1 by 2 by 2 MPI processor grid
|
|
reading atoms ...
|
|
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 = 4.95436 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
|
|
0 300 -2.3270126 -2.3657338 -1.7978067 -0.56792713 21594.196 17719.012 21.3 24.6 33.8162
|
|
10 478.0603 -2.3269803 -2.3886838 -1.8209127 -0.56777109 23710.285 17719.012 21.3 24.6 33.8162
|
|
20 814.80333 -2.3269776 -2.4321448 -1.8640442 -0.5681006 23470.546 17719.012 21.3 24.6 33.8162
|
|
30 1057.7976 -2.3270931 -2.4636237 -1.8952156 -0.56840806 21318.443 17719.012 21.3 24.6 33.8162
|
|
40 1181.0863 -2.3273291 -2.4797726 -1.9107617 -0.56901089 12287.617 17719.012 21.3 24.6 33.8162
|
|
50 1260.4426 -2.327182 -2.4898681 -1.9199876 -0.56988046 14920.176 17719.012 21.3 24.6 33.8162
|
|
60 1420.2752 -2.3273048 -2.5106206 -1.9398802 -0.57074041 34149.68 17719.012 21.3 24.6 33.8162
|
|
70 1637.2855 -2.3275266 -2.538852 -1.9673056 -0.57154647 48501.634 17719.012 21.3 24.6 33.8162
|
|
80 1842.2774 -2.3278122 -2.5655961 -1.9932476 -0.5723485 51133.322 17719.012 21.3 24.6 33.8162
|
|
90 2030.6604 -2.3282513 -2.5903498 -2.0173162 -0.57303362 50474.741 17719.012 21.3 24.6 33.8162
|
|
100 2148.8242 -2.3286078 -2.6059579 -2.0323384 -0.57361944 43730.685 17719.012 21.3 24.6 33.8162
|
|
Loop time of 8.04903 on 4 procs for 100 steps with 682 atoms
|
|
|
|
Pair time (%) = 2.56114 (31.8192)
|
|
Neigh time (%) = 0.022868 (0.284109)
|
|
Comm time (%) = 0.897084 (11.1452)
|
|
Outpt time (%) = 0.000355363 (0.00441498)
|
|
Other time (%) = 4.56758 (56.747)
|
|
|
|
Nlocal: 170.5 ave 259 max 100 min
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
Nghost: 2869 ave 3578 max 2147 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: 88809 ave 139203 max 48175 min
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
|
|
Total # of neighbors = 355236
|
|
Ave neighs/atom = 520.874
|
|
Neighbor list builds = 1
|
|
Dangerous builds = 0
|