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log.27Nov18.atm.g++.4
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Axilrod-Teller-Muto potential example
variable x index 1
variable y index 1
variable z index 1
variable xx equal 10*$x
variable xx equal 10*1
variable yy equal 10*$y
variable yy equal 10*1
variable zz equal 10*$z
variable zz equal 10*1
units lj
atom_style atomic
lattice fcc 0.65
Lattice spacing in x,y,z = 1.83252 1.83252 1.83252
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 10 0 ${yy} 0 ${zz}
region box block 0 10 0 10 0 ${zz}
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4000 atoms
Time spent = 0.000210762 secs
pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
pair_coeff * * lj/cut 1.0 1.0
pair_coeff * * atm * 0.072
mass * 1.0
velocity all create 1.033 12345678 loop geom
fix 1 all nvt temp 1.033 1.033 0.05
timestep 0.002
thermo 5
run 25
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.8
ghost atom cutoff = 4.8
binsize = 2.4, bins = 8 8 8
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair lj/cut, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair atm, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.033 -4.8404387 0 -3.291326 -4.1332095
5 1.0337247 -4.8402263 0 -3.290027 -4.1207962
10 1.0355935 -4.8425889 0 -3.2895869 -4.0870158
15 1.0376519 -4.84599 0 -3.2899013 -4.0278711
20 1.0382257 -4.8478854 0 -3.2909361 -3.9368052
25 1.0347886 -4.84473 0 -3.2929351 -3.8044469
Loop time of 2.95263 on 4 procs for 25 steps with 4000 atoms
Performance: 1463.102 tau/day, 8.467 timesteps/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.8823 | 2.9082 | 2.9447 | 1.4 | 98.49
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0066586 | 0.043249 | 0.069202 | 11.8 | 1.46
Output | 7.3671e-05 | 0.00015199 | 0.00038099 | 0.0 | 0.01
Modify | 0.00061488 | 0.0006243 | 0.00063872 | 0.0 | 0.02
Other | | 0.0004148 | | | 0.01
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5835 ave 5835 max 5835 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 160000 ave 160000 max 160000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 320000 ave 320000 max 320000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1280000
Ave neighs/atom = 320
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03