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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)
2 by 4 by 4 processor grid
using 1 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 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 = 2.71044 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837376 3.0757148 -0.29837376 26.101863
1000 -0.50138904 3.4397183 -0.50138904 17.168447
1500 -0.70332072 3.3393744 -0.70332072 11.216385
2000 -0.9761366 3.2911215 -0.9761366 7.5942123
2500 -1.3088158 3.2729178 -1.3088158 5.5126332
3000 -1.6862581 3.2358693 -1.6862581 4.2226593
3500 -2.0745771 3.1475336 -2.0745771 3.5147522
4000 -2.435043 2.9869105 -2.435043 3.0630647
4500 -2.7972149 2.8131304 -2.7972149 2.7409487
5000 -3.1393338 2.6911479 -3.1393338 2.529791
5500 -3.4391753 2.5822694 -3.4391753 2.4185583
6000 -3.7347238 2.5108071 -3.7347238 2.3239274
6500 -3.9802883 2.4619498 -3.9802883 2.2222819
7000 -4.2369918 2.4426258 -4.2369918 2.160534
7500 -4.4982598 2.4267987 -4.4982598 2.0810917
8000 -4.7683557 2.4311561 -4.7683557 2.0205503
8500 -5.0841339 2.4431203 -5.0841339 2.0046578
9000 -5.3712775 2.447066 -5.3712775 1.9752127
9500 -5.7048868 2.4386978 -5.7048868 1.9454196
10000 -6.098818 2.4618372 -6.098818 1.9527148
Loop time of 3435.01 on 32 procs (32 MPI x 1 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 3240.68 (94.3426)
Neigh time (%) = 7.31028 (0.212817)
Comm time (%) = 169.187 (4.92539)
Outpt time (%) = 0.00615178 (0.000179091)
Other time (%) = 17.829 (0.519039)
Nlocal: 2000 ave 2033 max 1975 min
Histogram: 2 2 5 6 5 6 1 4 0 1
Nghost: 12240.9 ave 12308 max 12191 min
Histogram: 1 4 4 5 6 5 5 1 0 1
Neighs: 605081 ave 615330 max 595048 min
Histogram: 2 1 3 5 7 2 6 4 1 1
Total # of neighbors = 19362583
Ave neighs/atom = 302.54
Neighbor list builds = 444
Dangerous builds = 0
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