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LAMMPS (15 Feb 2016)
# 3d Lennard-Jones melt
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 lj
atom_style atomic
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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 (33.5919 33.5919 33.5919)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 32000 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
run 100
Neighbor list info ...
1 neighbor list requests
update every 20 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 24 24 24
Memory usage per processor = 4.09506 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
Loop time of 0.640733 on 4 procs for 100 steps with 32000 atoms
Performance: 67422.779 tau/day, 156.071 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.49487 | 0.51733 | 0.5322 | 1.9 | 80.74
Neigh | 0.061131 | 0.063685 | 0.065433 | 0.6 | 9.94
Comm | 0.02457 | 0.042349 | 0.069598 | 8.1 | 6.61
Output | 5.9843e-05 | 6.3181e-05 | 6.6996e-05 | 0.0 | 0.01
Modify | 0.012961 | 0.013863 | 0.014491 | 0.5 | 2.16
Other | | 0.003448 | | | 0.54
Nlocal: 8000 ave 8037 max 7964 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 9007.5 ave 9050 max 8968 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 300708 ave 305113 max 297203 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Total # of neighbors = 1202833
Ave neighs/atom = 37.5885
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:00
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