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lammps/test/eam_alloy.cpu.log
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eam_alloy.cpu.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
# bulk Cu lattice
newton off
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*1
variable yy equal 20*$y
variable yy equal 20*1
variable zz equal 20*$z
variable zz equal 20*1
units metal
atom_style atomic
lattice fcc 3.615
Lattice spacing in x,y,z = 3.615 3.615 3.615
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 20 0 ${yy} 0 ${zz}
region box block 0 20 0 20 0 ${zz}
region box block 0 20 0 20 0 20
create_box 2 box
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
1 by 1 by 3 MPI processor grid
create_atoms 1 box
Created 32000 atoms
set type 1 type/fraction 2 0.5 945143
16017 settings made for type/fraction
pair_style eam/alloy
pair_coeff * * ../potentials/AlCu.eam.alloy Al Cu
velocity all create 1600.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
timestep 0.005
thermo 50
run 100
Memory usage per processor = 13.0194 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -111003.82 0 -104385.91 261404.94
50 862.05426 -107947.03 0 -104381.41 292043.04
100 866.3735 -107965.01 0 -104381.52 291922.61
Loop time of 9.79571 on 12 procs (3 MPI x 4 OpenMP) for 100 steps with 32000 atoms
Pair time (%) = 8.45645 (86.3281)
Neigh time (%) = 1.22008 (12.4553)
Comm time (%) = 0.0760776 (0.776642)
Outpt time (%) = 0.0014317 (0.0146156)
Other time (%) = 0.0416664 (0.425354)
Nlocal: 10666.7 ave 10873 max 10400 min
Histogram: 1 0 0 0 0 0 1 0 0 1
Nghost: 15397.3 ave 15684 max 14972 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Neighs: 1.00927e+06 ave 1.0318e+06 max 980619 min
Histogram: 1 0 0 0 0 0 1 0 0 1
Total # of neighbors = 3027804
Ave neighs/atom = 94.6189
Neighbor list builds = 19
Dangerous builds = 18
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