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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 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 = 2.59674 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837376 3.0757148 -0.29837376 59.056497
1000 -0.50138904 3.4397183 -0.50138904 39.558189
1500 -0.70332072 3.3393744 -0.70332072 25.942827
2000 -0.9761366 3.2911215 -0.9761366 17.731007
2500 -1.308816 3.272918 -1.308816 13.042772
3000 -1.686316 3.235811 -1.686316 9.8977983
3500 -2.0807164 3.1481744 -2.0807164 8.1859639
4000 -2.4276749 2.9850651 -2.4276749 7.2120204
4500 -2.8018699 2.8187341 -2.8018699 6.4902049
5000 -3.1384601 2.6869581 -3.1384601 6.0693764
5500 -3.440776 2.5848819 -3.440776 5.7912563
6000 -3.7281096 2.5034428 -3.7281096 5.5799034
6500 -3.9920111 2.4624943 -3.9920111 5.3553043
7000 -4.2655232 2.458704 -4.2655232 5.1189107
7500 -4.4934183 2.4328478 -4.4934183 4.9382823
8000 -4.7679343 2.4382357 -4.7679343 4.8426867
8500 -5.0774451 2.4529583 -5.0774451 4.7901927
9000 -5.3950645 2.4479246 -5.3950645 4.7155227
9500 -5.7508155 2.4647588 -5.7508155 4.6526078
10000 -6.1013465 2.461701 -6.1013465 4.6625129
Loop time of 1443.86 on 128 procs (64 MPI x 2 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 1333.3 (92.3425)
Neigh time (%) = 3.46449 (0.239946)
Comm time (%) = 95.1159 (6.5876)
Outpt time (%) = 0.0086504 (0.000599115)
Other time (%) = 11.9741 (0.829308)
Nlocal: 1000 ave 1019 max 972 min
Histogram: 1 0 2 3 10 17 11 17 2 1
Nghost: 8134.78 ave 8184 max 8087 min
Histogram: 3 5 5 8 11 13 6 7 4 2
Neighs: 302638 ave 309661 max 293761 min
Histogram: 1 1 0 6 15 15 14 8 3 1
Total # of neighbors = 19368844
Ave neighs/atom = 302.638
Neighbor list builds = 443
Dangerous builds = 0
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