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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 4 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 31.199066
1000 -0.50138904 3.4397183 -0.50138904 20.481255
1500 -0.70332072 3.3393744 -0.70332072 13.399245
2000 -0.9761366 3.2911215 -0.9761366 9.0879687
2500 -1.3088182 3.2729171 -1.3088182 6.6059315
3000 -1.6856206 3.235509 -1.6856206 5.0474921
3500 -2.0746127 3.1551239 -2.0746127 4.2129809
4000 -2.4237942 2.9801936 -2.4237942 3.6729295
4500 -2.8045272 2.8292254 -2.8045272 3.2777626
5000 -3.1255366 2.6876312 -3.1255366 3.0505815
5500 -3.411127 2.5665319 -3.411127 2.8864738
6000 -3.7151757 2.5001336 -3.7151757 2.7773909
6500 -3.9935969 2.4667528 -3.9935969 2.664423
7000 -4.2327524 2.4437817 -4.2327524 2.562257
7500 -4.4944782 2.4467787 -4.4944782 2.4818461
8000 -4.7546346 2.4363654 -4.7546346 2.4158156
8500 -5.0750492 2.4525148 -5.0750492 2.39306
9000 -5.3905294 2.4579595 -5.3905294 2.3576572
9500 -5.7496286 2.4518447 -5.7496286 2.3129612
10000 -6.1193661 2.4654586 -6.1193661 2.3288145
Loop time of 2875.14 on 128 procs (32 MPI x 4 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 2699.87 (93.9037)
Neigh time (%) = 7.41954 (0.258058)
Comm time (%) = 151.393 (5.26557)
Outpt time (%) = 0.00610016 (0.000212169)
Other time (%) = 16.4577 (0.572413)
Nlocal: 2000 ave 2022 max 1978 min
Histogram: 2 1 2 5 4 8 4 5 0 1
Nghost: 12250 ave 12296 max 12200 min
Histogram: 2 2 2 5 2 7 5 2 4 1
Neighs: 605597 ave 614438 max 595483 min
Histogram: 1 1 1 3 7 9 3 6 0 1
Total # of neighbors = 19379109
Ave neighs/atom = 302.799
Neighbor list builds = 443
Dangerous builds = 0
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