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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 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 = 2.56709 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837376 3.0757148 -0.29837376 76.982852
1000 -0.50138904 3.4397183 -0.50138904 53.379972
1500 -0.70332072 3.3393744 -0.70332072 35.050533
2000 -0.9761366 3.2911215 -0.9761366 23.791532
2500 -1.3088159 3.2729178 -1.3088159 17.773496
3000 -1.6861968 3.2358381 -1.6861968 14.00078
3500 -2.0803826 3.1452507 -2.0803826 11.565619
4000 -2.4422835 2.9833955 -2.4422835 10.161132
4500 -2.8026337 2.8366592 -2.8026337 9.3509077
5000 -3.1237219 2.6774412 -3.1237219 8.5510139
5500 -3.4565262 2.5693922 -3.4565262 8.025844
6000 -3.7439247 2.5081069 -3.7439247 7.6066555
6500 -4.013452 2.4684445 -4.013452 7.2786609
7000 -4.2765849 2.436185 -4.2765849 7.0225641
7500 -4.513895 2.4379024 -4.513895 6.9092949
8000 -4.8007664 2.4290273 -4.8007664 6.7384895
8500 -5.0949948 2.4502856 -5.0949948 6.5958485
9000 -5.4384117 2.4570492 -5.4384117 6.5540564
9500 -5.7907699 2.4582182 -5.7907699 6.389166
10000 -6.1596042 2.4513048 -6.1596042 6.4018303
Loop time of 1042.25 on 112 procs (112 MPI x 1 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 920.371 (88.3064)
Neigh time (%) = 1.96353 (0.188394)
Comm time (%) = 102.608 (9.84486)
Outpt time (%) = 0.0150202 (0.00144113)
Other time (%) = 17.2897 (1.65889)
Nlocal: 571.429 ave 603 max 556 min
Histogram: 3 21 28 28 19 9 1 2 0 1
Nghost: 7187.88 ave 7254 max 7137 min
Histogram: 2 10 13 22 30 19 9 4 1 2
Neighs: 173036 ave 188372 max 162239 min
Histogram: 4 11 23 14 25 15 14 3 2 1
Total # of neighbors = 19380071
Ave neighs/atom = 302.814
Neighbor list builds = 443
Dangerous builds = 0
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