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lammps/test/gb_mixed.cpu.log
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gb_mixed.cpu.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
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 MPI 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 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 = 5.40696 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 -0.023597642 0 3.5728024 0.046907325 50000
5 2.4171108 -0.02415824 0 3.5978823 0.047715636 49484.237
10 2.5097375 -0.027372517 0 3.7334692 0.052257718 46811.478
15 2.6447631 -0.032730833 0 3.9304467 0.059274262 43334.873
20 2.8075221 -0.040291189 0 4.1667807 0.06834925 39698.855
Loop time of 35.8019 on 12 procs (3 MPI x 4 OpenMP) for 20 steps with 1000 atoms
Pair time (%) = 32.4973 (90.7696)
Neigh time (%) = 0.00358121 (0.0100028)
Comm time (%) = 0.00182501 (0.00509753)
Outpt time (%) = 9.87053e-05 (0.000275698)
Other time (%) = 3.29916 (9.21504)
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: 13086 ave 13828 max 11846 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Total # of neighbors = 39258
Ave neighs/atom = 39.258
Neighbor list builds = 4
Dangerous builds = 3
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