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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/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 = 2.71071 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837376 3.0757148 -0.29837376 149.50078
1000 -0.50138893 3.4397182 -0.50138893 101.05738
1500 -0.70332856 3.3393799 -0.70332856 69.710537
2000 -0.97602243 3.2906125 -0.97602243 48.007358
2500 -1.3142932 3.281866 -1.3142932 36.413694
3000 -1.6838078 3.2502603 -1.6838078 27.873026
3500 -2.0773763 3.1413671 -2.0773763 23.610813
4000 -2.4499836 2.9852268 -2.4499836 20.439527
4500 -2.7977709 2.8253783 -2.7977709 18.624899
5000 -3.1273821 2.6808246 -3.1273821 17.093521
5500 -3.4506783 2.5787526 -3.4506783 16.583807
6000 -3.7199489 2.4976 -3.7199489 15.859949
6500 -3.9851271 2.456967 -3.9851271 15.274437
7000 -4.2348376 2.4357038 -4.2348376 14.704473
7500 -4.4917211 2.4308615 -4.4917211 14.100618
8000 -4.7438002 2.431101 -4.7438002 13.896861
8500 -5.055779 2.4401909 -5.055779 13.72769
9000 -5.3920553 2.4499156 -5.3920553 13.414191
9500 -5.7751172 2.4665783 -5.7751172 13.213944
10000 -6.1391912 2.4608563 -6.1391912 13.248698
Loop time of 508.412 on 128 procs (32 MPI x 4 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 463.352 (91.1371)
Neigh time (%) = 6.093 (1.19844)
Comm time (%) = 30.3362 (5.96685)
Outpt time (%) = 0.00155218 (0.0003053)
Other time (%) = 8.62933 (1.69731)
Nlocal: 2000 ave 2020 max 1966 min
Histogram: 1 0 3 1 2 8 3 8 2 4
Nghost: 12224.3 ave 12299 max 12180 min
Histogram: 3 4 6 4 8 3 2 0 1 1
Neighs: 605181 ave 612768 max 592775 min
Histogram: 1 1 1 2 3 5 5 8 3 3
Total # of neighbors = 19365804
Ave neighs/atom = 302.591
Neighbor list builds = 443
Dangerous builds = 0
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