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lammps/test/gb_hybrid.cpu.log
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gb_hybrid.cpu.log
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LAMMPS (25 Oct 2011)
using 1 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 processor grid
create_atoms 1 box
Created 1000 atoms
set group all type/fraction 2 0.8 14992
795 settings made for type/fraction
set type 1 mass 1.0
205 settings made for mass
set type 2 mass 1.5
795 settings made for mass
set type 1 shape 1 1 1
205 settings made for shape
set type 2 shape 1 1 3
795 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
795 atoms in group spheroid
variable dof equal count(spheroid)+3
compute_modify rot extra ${dof}
compute_modify rot extra 798
velocity all create 2.4 41787 loop geom
pair_style hybrid gayberne 1.0 3.0 1.0 7.0 lj/cut 2.5
pair_coeff 1 1 lj/cut 3.0 1.0
pair_coeff 1 2 gayberne 3.0 1.0 3.0 3.0 3.0 1.0 1.0 0.2
pair_coeff 2 2 gayberne 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 798
run 20
Memory usage per processor = 4.64404 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 -0.019846163 0 3.5765538 0.047008929 50000
5 2.4170676 -0.020335228 0 3.6016405 0.04781897 49484.3
10 2.509582 -0.023236448 0 3.7373722 0.052366352 46811.647
15 2.6444138 -0.028125322 0 3.9345287 0.059386379 43335.045
20 2.8068721 -0.035139293 0 4.1709585 0.068453682 39699.03
Loop time of 23.3738 on 3 procs (3 MPI x 1 OpenMP) for 20 steps with 1000 atoms
Pair time (%) = 20.8367 (89.1455)
Neigh time (%) = 0.00364168 (0.0155802)
Comm time (%) = 0.00166535 (0.00712487)
Outpt time (%) = 9.5129e-05 (0.00040699)
Other time (%) = 2.53171 (10.8314)
Nlocal: 333.333 ave 350 max 300 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Nghost: 1391.67 ave 1450 max 1275 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 12568.7 ave 13159 max 11459 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Total # of neighbors = 37706
Ave neighs/atom = 37.706
Neighbor list builds = 4
Dangerous builds = 3
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