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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*$x
variable xx equal 20*2
variable yy equal 20*$y
variable yy equal 20*2
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 40 0 ${yy} 0 ${zz}
region box block 0 40 0 40 0 ${zz}
region box block 0 40 0 40 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 33.5919)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 128000 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 = 48 48 24
Memory usage per processor = 8.13678 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6133849 -5.0196788
100 0.75841891 -5.759957 0 -4.6223375 0.20008866
Loop time of 2.57914 on 4 procs for 100 steps with 128000 atoms
Performance: 16749.768 tau/day, 38.773 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 | 2.042 | 2.1092 | 2.1668 | 3.1 | 81.78
Neigh | 0.23982 | 0.24551 | 0.25233 | 1.0 | 9.52
Comm | 0.067088 | 0.13887 | 0.22681 | 15.7 | 5.38
Output | 0.00013185 | 0.00021666 | 0.00027108 | 0.4 | 0.01
Modify | 0.060348 | 0.071269 | 0.077063 | 2.5 | 2.76
Other | | 0.01403 | | | 0.54
Nlocal: 32000 ave 32060 max 31939 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 19630.8 ave 19681 max 19562 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 1.20195e+06 ave 1.20354e+06 max 1.19931e+06 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Total # of neighbors = 4807797
Ave neighs/atom = 37.5609
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:02
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