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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 7 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/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 = 2.56716 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837376 3.0757148 -0.29837376 77.045984
1000 -0.50138904 3.4397183 -0.50138904 52.479808
1500 -0.70332072 3.3393744 -0.70332072 34.593235
2000 -0.9761366 3.2911215 -0.9761366 23.595472
2500 -1.3088159 3.2729178 -1.3088159 17.472164
3000 -1.6862656 3.2358412 -1.6862656 13.772853
3500 -2.081175 3.144757 -2.081175 11.374882
4000 -2.449582 2.9922943 -2.449582 10.013211
4500 -2.7795049 2.8147886 -2.7795049 9.197243
5000 -3.1238989 2.6798426 -3.1238989 8.4750399
5500 -3.4126208 2.5763844 -3.4126208 7.8991395
6000 -3.7088423 2.5030817 -3.7088423 7.5007944
6500 -3.977091 2.4654274 -3.977091 7.2234357
7000 -4.2427092 2.4449679 -4.2427092 6.9916802
7500 -4.5054592 2.4412695 -4.5054592 6.782472
8000 -4.7560883 2.443532 -4.7560883 6.6392707
8500 -5.0673196 2.4511313 -5.0673196 6.4837248
9000 -5.4299867 2.4481322 -5.4299867 6.4282851
9500 -5.7597031 2.4540985 -5.7597031 6.3573653
10000 -6.1507708 2.459332 -6.1507708 6.2979557
Loop time of 1056.48 on 112 procs (112 MPI x 1 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 935.875 (88.5842)
Neigh time (%) = 1.96841 (0.186318)
Comm time (%) = 101.296 (9.58801)
Outpt time (%) = 0.0156274 (0.0014792)
Other time (%) = 17.3266 (1.64003)
Nlocal: 571.429 ave 593 max 553 min
Histogram: 2 6 14 17 17 29 17 4 5 1
Nghost: 7198.62 ave 7233 max 7156 min
Histogram: 1 6 14 5 18 22 15 15 10 6
Neighs: 173025 ave 188067 max 161289 min
Histogram: 2 12 16 19 18 24 8 9 3 1
Total # of neighbors = 19378801
Ave neighs/atom = 302.794
Neighbor list builds = 444
Dangerous builds = 0
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