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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 8 processor grid
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 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 = 2.59186 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837376 3.0757148 -0.29837376 171.02677
1000 -0.50138904 3.4397183 -0.50138904 112.11707
1500 -0.70332072 3.3393744 -0.70332072 72.852155
2000 -0.9761366 3.2911215 -0.9761366 49.195486
2500 -1.3088159 3.272918 -1.3088159 36.055635
3000 -1.6863068 3.2358215 -1.6863068 28.236546
3500 -2.0764195 3.1491474 -2.0764195 23.451421
4000 -2.4446142 2.9938756 -2.4446142 20.721318
4500 -2.7925131 2.8174193 -2.7925131 18.651215
5000 -3.1360114 2.6844172 -3.1360114 17.039982
5500 -3.4200293 2.5819921 -3.4200293 16.092066
6000 -3.7161449 2.4989519 -3.7161449 15.142515
6500 -3.9760219 2.4556961 -3.9760219 14.73956
7000 -4.2332063 2.4384331 -4.2332063 14.341981
7500 -4.4999793 2.4425008 -4.4999793 14.099949
8000 -4.7731217 2.4389623 -4.7731217 13.73313
8500 -5.0938562 2.4378066 -5.0938562 13.580051
9000 -5.4156167 2.4425551 -5.4156167 13.548915
9500 -5.7869426 2.4539534 -5.7869426 13.3592
10000 -6.1657512 2.4593144 -6.1657512 13.381241
Loop time of 510.846 on 128 procs for 10000 steps with 64000 atoms
Pair time (%) = 457.813 (89.6186)
Neigh time (%) = 1.49549 (0.292748)
Comm time (%) = 46.3356 (9.07037)
Outpt time (%) = 0.00180711 (0.000353749)
Other time (%) = 5.20025 (1.01797)
Nlocal: 500 ave 513 max 483 min
Histogram: 2 3 7 6 19 30 30 14 9 8
Nghost: 7041.66 ave 7089 max 6989 min
Histogram: 1 6 9 15 22 26 21 18 6 4
Neighs: 151476 ave 155673 max 144897 min
Histogram: 1 4 3 12 16 21 27 23 12 9
Total # of neighbors = 19388990
Ave neighs/atom = 302.953
Neighbor list builds = 444
Dangerous builds = 0
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