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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
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 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
Time spent = 0.000697136 secs
mass * 1.0
velocity all create 3.0 87287
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
# generate tabulated potential from python variant
pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ
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 = 12 12 12
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair python, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
pair_style table linear 2000
pair_coeff 1 1 lj_1_1.table LJ
WARNING: 2 of 2000 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (src/pair_table.cpp:481)
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
thermo 50
run 250
Neighbor list info ...
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 = 12 12 12
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair table, 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) = 3.221 | 3.221 | 3.221 Mbytes
Step Temp E_pair E_mol TotEng Press
0 3 -6.7733629 0 -2.2744879 -3.7032813
50 1.6758731 -4.7953067 0 -2.2821255 5.6706553
100 1.6458118 -4.7490281 0 -2.2809276 5.8697466
150 1.632425 -4.7284533 0 -2.2804279 5.9595684
200 1.6631578 -4.7749889 0 -2.2808759 5.7365839
250 1.6277062 -4.7224727 0 -2.2815238 5.9572913
Loop time of 0.94897 on 1 procs for 250 steps with 4000 atoms
Performance: 113807.650 tau/day, 263.444 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.82415 | 0.82415 | 0.82415 | 0.0 | 86.85
Neigh | 0.093798 | 0.093798 | 0.093798 | 0.0 | 9.88
Comm | 0.013542 | 0.013542 | 0.013542 | 0.0 | 1.43
Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02
Modify | 0.014418 | 0.014418 | 0.014418 | 0.0 | 1.52
Other | | 0.002882 | | | 0.30
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5500 ave 5500 max 5500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 151496 ave 151496 max 151496 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 151496
Ave neighs/atom = 37.874
Neighbor list builds = 12
Dangerous builds not checked
shell rm lj_1_1.table
Total wall time: 0:00:00
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