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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2012-01-10 01:54:14 +00:00
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LAMMPS (10 Jan 2012)
# Pure Cu crystal, structure created by LAMMPS, qeq off
units metal
atom_style charge
dimension 3
boundary p p p
lattice fcc 3.615
Lattice spacing in x,y,z = 3.615 3.615 3.615
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 256 atoms
mass 1 63.54
pair_style comb
pair_coeff * * ffield.comb Cu
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Cu
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
run 10
Memory usage per processor = 383.77 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
0 10.1 -8.502354 -8.5036544 -8.5036544 0 -870253.95 3023.4645 14.46 14.46 14.46 0
1 10.09959 -8.502354 -8.5036544 -8.5036544 0 -870253.93 3023.4645 14.46 14.46 14.46 0
2 10.098359 -8.502354 -8.5036542 -8.5036542 0 -870253.88 3023.4645 14.46 14.46 14.46 0
3 10.096308 -8.502354 -8.5036539 -8.5036539 0 -870253.79 3023.4645 14.46 14.46 14.46 0
4 10.093437 -8.502354 -8.5036536 -8.5036536 0 -870253.66 3023.4645 14.46 14.46 14.46 0
5 10.089747 -8.502354 -8.5036531 -8.5036531 0 -870253.49 3023.4645 14.46 14.46 14.46 0
6 10.085238 -8.502354 -8.5036525 -8.5036525 0 -870253.29 3023.4645 14.46 14.46 14.46 0
7 10.079911 -8.502354 -8.5036518 -8.5036518 0 -870253.06 3023.4645 14.46 14.46 14.46 0
8 10.073767 -8.502354 -8.503651 -8.503651 0 -870252.79 3023.4645 14.46 14.46 14.46 0
9 10.066807 -8.502354 -8.5036501 -8.5036501 0 -870252.48 3023.4645 14.46 14.46 14.46 0
10 10.059033 -8.502354 -8.5036491 -8.5036491 0 -870252.13 3023.4645 14.46 14.46 14.46 0
Loop time of 0.0476552 on 4 procs for 10 steps with 256 atoms
Pair time (%) = 0.0449591 (94.3424)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0022549 (4.7317)
Outpt time (%) = 0.000302732 (0.635255)
Other time (%) = 0.000138521 (0.290674)
Nlocal: 64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2971 ave 2971 max 2971 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: 43136 ave 43136 max 43136 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 172544
Ave neighs/atom = 674
Neighbor list builds = 0
Dangerous builds = 0