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LAMMPS (19 Nov 2010-ICMS)
# Nanodroplet formation using gayberne/gpu
newton on
units lj
atom_style ellipsoid
lattice sc 0.02
Lattice spacing in x,y,z = 3.68403 3.68403 3.68403
region box block 0 ${len} 0 ${len} 0 ${len}
region box block 0 40.0 0 ${len} 0 ${len}
region box block 0 40.0 0 40.0 0 ${len}
region box block 0 40.0 0 40.0 0 40.0
create_box 2 box
Created orthogonal box = (0 0 0) to (147.361 147.361 147.361)
4 by 4 by 4 processor grid
using 2 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 64000 atoms
set group all type/fraction 2 1.0 14992
64000 settings made for type/fraction
set group all quat/random 982381
64000 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 1 1 3
compute rot all temp/asphere
group spheroid type 2
64000 atoms in group spheroid
variable dof equal count(spheroid)+3
compute_modify rot extra ${dof}
compute_modify rot extra 64003
velocity all create 2.4 41787 loop geom
pair_style gayberne/omp 1.0 3.0 1.0 7.0
pair_coeff 1 1 3.0 1.0 0 0 0 0 0 0
pair_coeff 1 2 3.0 1.0 3.0 3.0 3.0 1.0 1.0 0.2
pair_coeff 2 2 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2
neighbor 0.8 bin
timestep 0.002
thermo 500
thermo_style custom step pe temp evdwl spcpu
fix 1 all npt/asphere temp 2.4 2.4 0.5 aniso 0.0 8.0 0.5
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 64003
run 10000
Memory usage per processor = 2.59688 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837378 3.0757148 -0.29837378 82.415527
1000 -0.50138897 3.4397183 -0.50138897 56.543011
1500 -0.70331848 3.3393766 -0.70331848 38.579357
2000 -0.97563808 3.2907326 -0.97563808 26.791586
2500 -1.3063902 3.2792546 -1.3063902 20.01837
3000 -1.6799566 3.2384689 -1.6799566 15.532578
3500 -2.060138 3.1427732 -2.060138 12.947452
4000 -2.4395265 2.9908134 -2.4395265 11.30281
4500 -2.7875466 2.8242436 -2.7875466 10.082404
5000 -3.142038 2.6771041 -3.142038 9.5495551
5500 -3.4344402 2.5783816 -3.4344402 9.1258835
6000 -3.7159441 2.5081196 -3.7159441 8.7554493
6500 -3.9781008 2.4528695 -3.9781008 8.4008611
7000 -4.2489039 2.4505543 -4.2489039 8.0830248
7500 -4.5084808 2.4386271 -4.5084808 7.7927288
8000 -4.7599454 2.429954 -4.7599454 7.6303535
8500 -5.0630584 2.4340136 -5.0630584 7.572028
9000 -5.3852228 2.4419848 -5.3852228 7.3932612
9500 -5.7608788 2.4601696 -5.7608788 7.3382497
10000 -6.1300134 2.4531739 -6.1300134 7.352171
Loop time of 921.272 on 128 procs (64 MPI x 2 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 827.593 (89.8316)
Neigh time (%) = 3.41787 (0.370995)
Comm time (%) = 75.5341 (8.1989)
Outpt time (%) = 0.00882524 (0.000957941)
Other time (%) = 14.718 (1.59757)
Nlocal: 1000 ave 1021 max 984 min
Histogram: 4 7 6 8 14 13 5 3 3 1
Nghost: 8141.88 ave 8185 max 8065 min
Histogram: 1 0 1 3 10 6 14 18 9 2
Neighs: 302744 ave 312869 max 296721 min
Histogram: 4 6 12 13 16 7 5 0 0 1
Total # of neighbors = 19375587
Ave neighs/atom = 302.744
Neighbor list builds = 443
Dangerous builds = 0
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