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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 77.65995
1000 -0.50138893 3.4397182 -0.50138893 55.324453
1500 -0.70332856 3.3393799 -0.70332856 38.600774
2000 -0.97602243 3.2906125 -0.97602243 26.594073
2500 -1.3142932 3.2818659 -1.3142932 20.325023
3000 -1.6837819 3.2503207 -1.6837819 15.554121
3500 -2.0729104 3.1361626 -2.0729104 13.233202
4000 -2.4414082 2.9810865 -2.4414082 11.34719
4500 -2.7847552 2.8053369 -2.7847552 10.369076
5000 -3.132503 2.67565 -3.132503 9.6166355
5500 -3.4318821 2.5769938 -3.4318821 9.2700587
6000 -3.719065 2.4983326 -3.719065 8.8871353
6500 -3.9974218 2.4661692 -3.9974218 8.5265712
7000 -4.2469368 2.4395145 -4.2469368 8.129264
7500 -4.4927597 2.4270565 -4.4927597 7.9717423
8000 -4.763477 2.4401137 -4.763477 7.7782562
8500 -5.0739635 2.4563672 -5.0739635 7.6667699
9000 -5.3924766 2.4525573 -5.3924766 7.516598
9500 -5.7373246 2.4516972 -5.7373246 7.4824393
10000 -6.1053814 2.4605363 -6.1053814 7.4389732
Loop time of 909.098 on 128 procs (32 MPI x 4 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 807.622 (88.8377)
Neigh time (%) = 7.25662 (0.798223)
Comm time (%) = 78.2853 (8.61131)
Outpt time (%) = 0.00254028 (0.000279429)
Other time (%) = 15.9315 (1.75245)
Nlocal: 2000 ave 2019 max 1979 min
Histogram: 2 0 1 8 3 5 5 2 4 2
Nghost: 12230.6 ave 12285 max 12162 min
Histogram: 2 0 2 3 7 5 3 1 8 1
Neighs: 605409 ave 613817 max 596691 min
Histogram: 2 0 6 2 8 4 3 3 1 3
Total # of neighbors = 19373093
Ave neighs/atom = 302.705
Neighbor list builds = 444
Dangerous builds = 0
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