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lammps/test/re_mixed.cpu.log
86b6a0044923lammm-master-deprecated

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re_mixed.cpu.log
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LAMMPS (23 May 2011)
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 0 0 0
490 settings made for shape
set type 2 shape 1 1 3
510 settings made for shape
set type 2 quat/random 982381
510 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 resquared 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 100
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 400
Memory usage per processor = 3.5759 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 -0.0077445768 0 3.5886554 0.047578105 50000
100 3.5020562 -0.0027674402 0 5.2450638 0.13938639 30382.624
200 5.4559609 0.098035967 0 8.2737934 0.68507243 16769.728
300 8.8162605 0.40761081 0 13.618777 2.4517084 10499.954
400 12.056911 1.1528885 0 19.22017 5.7012395 7874.0334
Loop time of 10.2281 on 3 procs for 400 steps with 1000 atoms
Pair time (%) = 9.61072 (93.9641)
Neigh time (%) = 0.120345 (1.17661)
Comm time (%) = 0.0356348 (0.348401)
Outpt time (%) = 0.000103871 (0.00101555)
Other time (%) = 0.461273 (4.50987)
Nlocal: 333.333 ave 339 max 328 min
Histogram: 1 0 0 0 1 0 0 0 0 1
Nghost: 3218 ave 3248 max 3202 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Neighs: 67129.7 ave 68406 max 66194 min
Histogram: 1 0 1 0 0 0 0 0 0 1
Total # of neighbors = 201389
Ave neighs/atom = 201.389
Neighbor list builds = 62
Dangerous builds = 33
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