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lammps/bench/log.6Oct16.eam.fixed.icc.1
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log.6Oct16.eam.fixed.icc.1
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LAMMPS (6 Oct 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 1 by 1 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 = 11.2238 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 5.96529 on 1 procs for 100 steps with 32000 atoms
Performance: 7.242 ns/day, 3.314 hours/ns, 16.764 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.2743 | 5.2743 | 5.2743 | 0.0 | 88.42
Neigh | 0.59212 | 0.59212 | 0.59212 | 0.0 | 9.93
Comm | 0.030399 | 0.030399 | 0.030399 | 0.0 | 0.51
Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00
Modify | 0.050487 | 0.050487 | 0.050487 | 0.0 | 0.85
Other | | 0.01776 | | | 0.30
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 19909 ave 19909 max 19909 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1207784
Ave neighs/atom = 37.7433
Neighbor list builds = 13
Dangerous builds = 0
Total wall time: 0:00:06
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