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lammps/examples/USER/openmp/log.buck-swcnt-airebo
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LAMMPS (29 May 2010-ICMS)
# stick a buckyball into a nanotube
units metal
dimension 3
boundary f f f
atom_style atomic
newton on
processors * * 1
# read topology
read_data data.bucky-swcnt
orthogonal box = (-40.0004 -21.768 -6) to (39.9996 38.232 6)
4 by 2 by 1 processor grid
using 1 OpenMP thread(s) per MPI task
940 atoms
pair_style airebo 3.0
pair_coeff * * CH.airebo C C
neighbor 5.0 bin
neigh_modify delay 0 every 1 check yes
timestep 0.001
# we only move some atoms.
group mobile type 1
875 atoms in group mobile
# have balls bounce off the walls
fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi
velocity mobile create 303.0 46659 mom yes rot yes dist gaussian
# take some potential energy out of the system
#minimize 1.0e-4 1.0e-6 100 1000
reset_timestep 0
fix integrate mobile nve/limit 0.1
fix thermostat mobile langevin 300.0 300.0 1.0 234624
# IMD setup.
#fix comm all imd 6789 unwrap on trate 10
# temperature is based on mobile atoms only
compute mobtemp mobile temp
thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu
thermo 100
thermo_modify norm yes
thermo_modify temp mobtemp
run 1000
Memory usage per processor = 2.05541 Mbytes
Step PotEng KinEng E_vdwl E_mol mobtemp T/CPU S/CPU
0 -7.1482877 0.036415883 -7.1482877 0 303 0 0
100 -7.1330168 0.024155166 -7.1330168 0 200.98415 0.12759919 127.59903
200 -7.1333619 0.026787004 -7.1333619 0 222.88248 0.12896638 128.96638
300 -7.1316041 0.027313791 -7.1316041 0 227.26563 0.12814054 128.14054
400 -7.129273 0.027190334 -7.129273 0 226.2384 0.12837021 128.37021
500 -7.1289188 0.02865783 -7.1289188 0 238.44877 0.12771719 127.71719
600 -7.1279045 0.028772664 -7.1279045 0 239.40425 0.12745688 127.45688
700 -7.127282 0.029504002 -7.127282 0 245.48938 0.12828721 128.28736
800 -7.1290619 0.032053623 -7.1290619 0 266.70362 0.12754743 127.54727
900 -7.1259574 0.029743775 -7.1259574 0 247.48442 0.12764431 127.64447
1000 -7.1244747 0.029328024 -7.1244747 0 244.02515 0.12809378 128.09362
Loop time of 7.81369 on 8 procs / 1 threads for 1000 steps with 940 atoms
Pair time (%) = 3.31097 (42.374)
Neigh time (%) = 0 (0)
Comm time (%) = 4.44269 (56.8578)
Outpt time (%) = 0.000678062 (0.00867788)
Other time (%) = 0.0593432 (0.759478)
Nlocal: 117.5 ave 250 max 14 min
Histogram: 2 0 0 4 0 0 0 0 0 2
Nghost: 441.5 ave 620 max 292 min
Histogram: 2 0 2 0 0 2 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 8 0 0 0 0 0 0 0 0 0
FullNghs: 31888.5 ave 84684 max 1744 min
Histogram: 2 0 4 0 0 0 0 0 0 2
Total # of neighbors = 255108
Ave neighs/atom = 271.391
Neighbor list builds = 0
Dangerous builds = 0
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