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lammps/bench-nsf/gb/log.gb-gpu-longhorn
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LAMMPS (19 Nov 2010-ICMS)
# Nanodroplet formation using gayberne/gpu
newton off
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
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/gpu 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 0 all gpu force/neigh 0 1 1.0
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 = 3.08333 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216857 2.4 -0.016216857 0
500 -0.298374 3.075715 -0.298374 311.29605
1000 -0.50138828 3.4397209 -0.50138828 257.47726
1500 -0.70326972 3.3395111 -0.70326972 206.67835
2000 -0.97525544 3.2912936 -0.97525544 183.48329
2500 -1.3120502 3.2650659 -1.3120502 147.03452
3000 -1.6995752 3.2318202 -1.6995752 128.87591
3500 -2.0580974 3.1443364 -2.0580974 116.47415
4000 -2.4394635 2.9817286 -2.4394635 107.53171
4500 -2.7877484 2.8182723 -2.7877484 101.68447
5000 -3.128058 2.6764009 -3.128058 98.489218
5500 -3.4386627 2.5822308 -3.4386627 94.937784
6000 -3.7076204 2.5003601 -3.7076204 91.050533
6500 -3.9986054 2.467803 -3.9986054 88.417957
7000 -4.2432983 2.4478054 -4.2432983 86.325085
7500 -4.4992898 2.4308252 -4.4992898 85.353817
8000 -4.772378 2.4297919 -4.772378 85.299309
8500 -5.0662541 2.4425117 -5.0662541 81.283871
9000 -5.3921924 2.4570173 -5.3921924 81.673467
9500 -5.7308776 2.4578238 -5.7308776 81.237529
10000 -6.1142033 2.4536441 -6.1142033 81.240443
Loop time of 93.4165 on 32 procs for 10000 steps with 64000 atoms
Pair time (%) = 59.2388 (63.4137)
Neigh time (%) = 0.00349157 (0.00373763)
Comm time (%) = 8.62727 (9.23528)
Outpt time (%) = 0.00840395 (0.00899622)
Other time (%) = 25.5385 (27.3383)
Nlocal: 2000 ave 2029 max 1975 min
Histogram: 3 0 3 6 7 7 1 4 0 1
Nghost: 12253.6 ave 12309 max 12211 min
Histogram: 3 6 4 1 3 6 3 3 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 32 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 445
Dangerous builds = 0
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