lammps/examples/rerun/log.09Jan20.rerun.g++.4

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LAMMPS (09 Jan 2020)
# 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
create_atoms CPU = 0.00100017 secs
mass 1 1.0
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
thermo 100
rerun lj.dump first 200 last 800 every 200 dump x y z vx vy vz
WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
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
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.716 | 6.718 | 6.721 Mbytes
Step Temp E_pair E_mol TotEng Press
200 0.75953173 -5.7618854 0 -4.6226234 0.20912952
400 0.74155677 -5.7343336 0 -4.6220332 0.37780193
600 0.72087256 -5.7029306 0 -4.6216556 0.55729873
800 0.70876957 -5.6840545 0 -4.6209334 0.66823926
Loop time of 0.375898 on 4 procs for 4 steps with 32000 atoms
Performance: 4596.990 tau/day, 10.641 timesteps/s
98.0% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.3759 | | |100.00
Nlocal: 8000 ave 8073 max 7933 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 8693.25 ave 8731 max 8658 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 299786 ave 302947 max 293888 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Total # of neighbors = 1199142
Ave neighs/atom = 37.4732
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00