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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/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 = 2.59688 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837378 3.0757148 -0.29837378 84.525967
1000 -0.50138897 3.4397183 -0.50138897 58.694484
1500 -0.70331848 3.3393766 -0.70331848 39.832703
2000 -0.97563808 3.2907326 -0.97563808 27.460561
2500 -1.3063902 3.2792546 -1.3063902 20.43203
3000 -1.6799566 3.2384689 -1.6799566 15.595513
3500 -2.060138 3.1427732 -2.060138 12.96984
4000 -2.4395072 2.9908099 -2.4395072 11.291537
4500 -2.8009464 2.8315081 -2.8009464 10.197314
5000 -3.1291565 2.6823764 -3.1291565 9.5226079
5500 -3.4279283 2.5775572 -3.4279283 9.1228022
6000 -3.7039342 2.5049378 -3.7039342 8.8267902
6500 -3.9808663 2.464258 -3.9808663 8.2950375
7000 -4.2262499 2.4395431 -4.2262499 7.9769873
7500 -4.4801184 2.4389791 -4.4801184 7.9172187
8000 -4.7607836 2.4399399 -4.7607836 7.685809
8500 -5.0513295 2.4384701 -5.0513295 7.6087744
9000 -5.3989002 2.4483398 -5.3989002 7.4653773
9500 -5.7806505 2.4619537 -5.7806505 7.3719896
10000 -6.12348 2.44837 -6.12348 7.3659292
Loop time of 917.111 on 128 procs (64 MPI x 2 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 817.158 (89.1013)
Neigh time (%) = 3.52933 (0.384831)
Comm time (%) = 85.952 (9.37205)
Outpt time (%) = 0.00260992 (0.000284581)
Other time (%) = 10.4691 (1.14154)
Nlocal: 1000 ave 1018 max 980 min
Histogram: 3 4 2 12 8 12 5 9 7 2
Nghost: 8138.81 ave 8180 max 8089 min
Histogram: 3 3 5 8 10 5 10 11 5 4
Neighs: 302493 ave 310117 max 294455 min
Histogram: 1 4 7 6 14 10 6 11 2 3
Total # of neighbors = 19359526
Ave neighs/atom = 302.493
Neighbor list builds = 444
Dangerous builds = 0
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