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lammps/test/gb_mixed.fix1.log
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gb_mixed.fix1.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8 threads_per_atom 1
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 10 0 10 0 10
create_box 2 box
Created orthogonal box = (0 0 0) to (36.8403 36.8403 36.8403)
1 by 1 by 3 processor grid
create_atoms 1 box
Created 1000 atoms
set group all type/fraction 2 0.5 14992
510 settings made for type/fraction
set type 1 mass 1.0
490 settings made for mass
set type 2 mass 1.5
510 settings made for mass
set type 1 shape 1 1 1
490 settings made for shape
set type 2 shape 1 1 3
510 settings made for shape
set group all quat/random 982381
1000 settings made for quat/random
compute rot all temp/asphere
group spheroid type 2
510 atoms in group spheroid
variable dof equal count(spheroid)+3
compute_modify rot extra ${dof}
compute_modify rot extra 513
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
neigh_modify delay 4 every 4
timestep 0.002
thermo 5
fix 1 all npt/asphere temp 2.4 2.4 0.5 iso 0.0 8.0 0.5
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 513
run 20
Memory usage per processor = 4.65863 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 -0.023597641 0 3.5728024 0.046907325 50000
5 2.4171108 -0.024158244 0 3.5978823 0.047715635 49484.237
10 2.5097375 -0.02737252 0 3.7334691 0.052257718 46811.478
15 2.6447631 -0.032730834 0 3.9304467 0.059274262 43334.873
20 2.8075221 -0.040291193 0 4.1667807 0.068349249 39698.855
Loop time of 11.241 on 3 procs (3 MPI x 1 OpenMP) for 20 steps with 1000 atoms
Pair time (%) = 10.0575 (89.472)
Neigh time (%) = 0.00382972 (0.0340692)
Comm time (%) = 0.00167934 (0.0149394)
Outpt time (%) = 7.95523e-05 (0.000707698)
Other time (%) = 1.17787 (10.4783)
Nlocal: 333.333 ave 354 max 300 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Nghost: 1391.67 ave 1454 max 1275 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 18572.7 ave 19731 max 16706 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Total # of neighbors = 55718
Ave neighs/atom = 55.718
Neighbor list builds = 4
Dangerous builds = 3
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