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lammps/test/re_mixed.dyn1.log
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re_mixed.dyn1.log
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LAMMPS (20 Aug 2011)
package gpu force 0 0 -1 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 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/gpu 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 = 4.65891 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 -0.0077445755 0 3.5886554 0.047578105 50000
100 3.5020563 -0.002767445 0 5.2450639 0.13938638 30382.624
200 5.4559614 0.098035766 0 8.2737939 0.68507237 16769.728
300 8.8162635 0.40760882 0 13.61878 2.451705 10499.954
400 12.056914 1.1527972 0 19.220082 5.7009817 7874.0374
Loop time of 15.4346 on 3 procs for 400 steps with 1000 atoms
Pair time (%) = 12.7574 (82.6545)
Neigh time (%) = 0.125369 (0.81226)
Comm time (%) = 0.0399123 (0.25859)
Outpt time (%) = 0.000189861 (0.0012301)
Other time (%) = 2.51173 (16.2734)
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: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 83882.7 ave 85831 max 82745 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Total # of neighbors = 251648
Ave neighs/atom = 251.648
Neighbor list builds = 62
Dangerous builds = 33
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