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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
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 = 2.59186 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837376 3.0757148 -0.29837376 90.551314
1000 -0.50138904 3.4397183 -0.50138904 61.669421
1500 -0.70332072 3.3393744 -0.70332072 40.456744
2000 -0.9761366 3.2911215 -0.9761366 27.706592
2500 -1.3088158 3.2729179 -1.3088158 20.328313
3000 -1.6862181 3.2358745 -1.6862181 15.970273
3500 -2.0810781 3.1495514 -2.0810781 13.192229
4000 -2.4364152 2.9853059 -2.4364152 11.738991
4500 -2.7936849 2.8126611 -2.7936849 10.554373
5000 -3.1294346 2.6855407 -3.1294346 9.6248862
5500 -3.4411484 2.5726425 -3.4411484 9.0449355
6000 -3.7403824 2.5090896 -3.7403824 8.5244104
6500 -3.9909007 2.4626671 -3.9909007 8.3037041
7000 -4.2694985 2.4418208 -4.2694985 8.058727
7500 -4.5229253 2.4397944 -4.5229253 7.9586218
8000 -4.8018956 2.4417071 -4.8018956 7.8233987
8500 -5.0872555 2.4412287 -5.0872555 7.7143876
9000 -5.4119596 2.4480127 -5.4119596 7.6372015
9500 -5.7609502 2.4470828 -5.7609502 7.5348036
10000 -6.129455 2.4546422 -6.129455 7.5202357
Loop time of 905.814 on 128 procs (128 MPI x 1 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 783.497 (86.4964)
Neigh time (%) = 1.73443 (0.191477)
Comm time (%) = 109.671 (12.1074)
Outpt time (%) = 0.0034452 (0.000380343)
Other time (%) = 10.9089 (1.20432)
Nlocal: 500 ave 520 max 480 min
Histogram: 1 5 7 20 27 33 16 12 5 2
Nghost: 7037.27 ave 7089 max 6990 min
Histogram: 3 1 10 35 25 19 21 10 3 1
Neighs: 151426 ave 158776 max 145762 min
Histogram: 4 5 15 30 32 22 12 7 0 1
Total # of neighbors = 19382509
Ave neighs/atom = 302.852
Neighbor list builds = 444
Dangerous builds = 0
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