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lammps/test/gb.fix1.log
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gb.fix1.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8 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 1 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 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 = 6.48969 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 -0.016278871 0 3.5801211 0.047117792 50000
100 3.5053901 -0.077143062 0 5.175684 0.11405457 30357.926
200 5.0673677 -0.30231261 0 7.2911379 0.45107945 16548.998
300 6.1161472 -0.48393736 0 8.6811092 1.4244436 9940.2548
400 7.306155 -0.60475361 0 10.34352 3.44235 6722.3033
Loop time of 3.5795 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 1000 atoms
Pair time (%) = 3.08156 (86.0891)
Neigh time (%) = 0.0976683 (2.72854)
Comm time (%) = 0.0454041 (1.26845)
Outpt time (%) = 0.000155449 (0.00434275)
Other time (%) = 0.354712 (9.90955)
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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