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lammps/bench/log.15Feb16.eam.fixed.icc.4
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LAMMPS (15 Feb 2016)
# bulk Cu lattice
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 1 box
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 32000 atoms
pair_style eam
pair_coeff 1 1 Cu_u3.eam
Reading potential file Cu_u3.eam with DATE: 2007-06-11
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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975 -> bins = 25 25 25
Memory usage per processor = 5.09629 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -113280 0 -106662.09 18703.573
50 781.69049 -109873.35 0 -106640.13 52273.088
100 801.832 -109957.3 0 -106640.77 51322.821
Loop time of 1.58019 on 4 procs for 100 steps with 32000 atoms
Performance: 27.338 ns/day, 0.878 hours/ns, 63.284 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 | 1.3617 | 1.366 | 1.3723 | 0.4 | 86.45
Neigh | 0.15123 | 0.15232 | 0.15374 | 0.2 | 9.64
Comm | 0.033429 | 0.041275 | 0.047066 | 2.7 | 2.61
Output | 0.00011301 | 0.0001573 | 0.000211 | 0.3 | 0.01
Modify | 0.014694 | 0.015085 | 0.015421 | 0.2 | 0.95
Other | | 0.005342 | | | 0.34
Nlocal: 8000 ave 8008 max 7993 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 9130.25 ave 9138 max 9122 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 301946 ave 302392 max 301360 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Total # of neighbors = 1207784
Ave neighs/atom = 37.7433
Neighbor list builds = 13
Dangerous builds = 0
Total wall time: 0:00:01
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