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lammps/test/gb.dyn.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 0 0 -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 1 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 type 1 mass 1.5
1000 settings made for mass
set type 1 shape 1 1 3
1000 settings made for shape
set group all quat/random 982381
1000 settings made for quat/random
compute rot all temp/asphere
group spheroid type 1
1000 atoms in group spheroid
variable dof equal count(spheroid)+3
compute_modify rot extra ${dof}
compute_modify rot extra 1003
velocity all create 2.4 41787 loop geom
pair_style gayberne/gpu 1.0 3.0 1.0 7.0
pair_coeff 1 1 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2
neighbor 0.8 bin
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 1003
run 400
Memory usage per processor = 4.6593 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 -0.016278871 0 3.5801211 0.047117792 50000
100 3.5053901 -0.077143061 0 5.175684 0.11405457 30357.926
200 5.0673675 -0.30231288 0 7.2911374 0.45107931 16548.998
300 6.116147 -0.48393849 0 8.6811078 1.4244422 9940.2547
400 7.306158 -0.60475036 0 10.343527 3.4423553 6722.3034
Loop time of 1.20144 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 1000 atoms
Pair time (%) = 0.773269 (64.3617)
Neigh time (%) = 0.097143 (8.08552)
Comm time (%) = 0.0457128 (3.80482)
Outpt time (%) = 9.40164e-05 (0.00782528)
Other time (%) = 0.285225 (23.7402)
Nlocal: 333.333 ave 344 max 325 min
Histogram: 1 0 0 1 0 0 0 0 0 1
Nghost: 3500 ave 3513 max 3493 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: 97954 ave 102231 max 93980 min
Histogram: 1 0 0 0 1 0 0 0 0 1
Total # of neighbors = 293862
Ave neighs/atom = 293.862
Neighbor list builds = 39
Dangerous builds = 38
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