forked from lijiext/lammps
93 lines
4.1 KiB
Groff
93 lines
4.1 KiB
Groff
LAMMPS (15 Feb 2016)
|
|
# Pure Si crystal, structure created by LAMMPS, qeq off
|
|
|
|
units metal
|
|
atom_style charge
|
|
dimension 3
|
|
boundary p p p
|
|
|
|
lattice diamond 5.43
|
|
Lattice spacing in x,y,z = 5.43 5.43 5.43
|
|
region box block 0 4 0 4 0 4
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
|
|
1 by 2 by 2 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 512 atoms
|
|
mass 1 29.0
|
|
|
|
pair_style comb
|
|
pair_coeff * * ffield.comb Si
|
|
Reading potential file ffield.comb with DATE: 2011-02-22
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify every 1 delay 1 check yes
|
|
|
|
fix 1 all nve
|
|
timestep 0.00020
|
|
|
|
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
|
thermo_modify norm yes
|
|
velocity all create 10.1 2398378
|
|
thermo 1
|
|
|
|
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
|
#dump_modify 1 append yes element Si
|
|
|
|
#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 2 pad 2 element Si
|
|
|
|
#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 3 pad 2 element Si
|
|
|
|
run 10
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 1 steps, delay 1 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 12.5
|
|
ghost atom cutoff = 12.5
|
|
binsize = 6.25 -> bins = 4 4 4
|
|
Memory usage per processor = 6.39352 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
|
0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
|
|
1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0
|
|
2 10.091367 -4.6284152 -4.6297171 -4.6297171 0 1140.8983 10246.592 21.72 21.72 21.72 0
|
|
3 10.080586 -4.6284152 -4.6297157 -4.6297157 0 1141.0397 10246.592 21.72 21.72 21.72 0
|
|
4 10.065511 -4.6284152 -4.6297137 -4.6297137 0 1141.2373 10246.592 21.72 21.72 21.72 0
|
|
5 10.046161 -4.6284152 -4.6297112 -4.6297112 0 1141.4909 10246.592 21.72 21.72 21.72 0
|
|
6 10.02256 -4.6284152 -4.6297082 -4.6297082 0 1141.8001 10246.592 21.72 21.72 21.72 0
|
|
7 9.9947353 -4.6284152 -4.6297046 -4.6297046 0 1142.1645 10246.592 21.72 21.72 21.72 0
|
|
8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0
|
|
9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0
|
|
10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0
|
|
Loop time of 0.0531193 on 4 procs for 10 steps with 512 atoms
|
|
|
|
Performance: 3.253 ns/day, 7.378 hours/ns, 188.255 timesteps/s
|
|
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.046737 | 0.048466 | 0.051893 | 1.0 | 91.24
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.00082636 | 0.0042595 | 0.0059838 | 3.2 | 8.02
|
|
Output | 0.00026178 | 0.00027215 | 0.0002954 | 0.1 | 0.51
|
|
Modify | 2.3842e-05 | 2.563e-05 | 2.8372e-05 | 0.0 | 0.05
|
|
Other | | 9.644e-05 | | | 0.18
|
|
|
|
Nlocal: 128 ave 128 max 128 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3073 ave 3073 max 3073 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 53248 ave 53248 max 53248 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 212992
|
|
Ave neighs/atom = 416
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|