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lammps/test/re.fix.log
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re.fix.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8
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 1.5
490 settings made for mass
set type 1 shape 1 1 3
490 settings made for shape
set type 2 mass 1.3
510 settings made for mass
set type 2 shape 1 1 2
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 1
490 atoms in group spheroid
variable dof equal count(spheroid)+3
compute_modify rot extra ${dof}
compute_modify rot extra 493
velocity all create 2.4 41787 loop geom
pair_style resquared/gpu 7.0
pair_coeff 1 1 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2
pair_coeff 1 2 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.4
pair_coeff 2 2 1.0 1.0 1.0 1.0 0.4 1.0 1.0 0.4
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 493
run 400
Memory usage per processor = 6.48963 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 -0.0010583544 0 3.5953416 0.047891449 50000
100 3.4903605 0.035854988 0 5.2661602 0.14743678 30394.303
200 4.8969747 0.41499328 0 7.7531099 0.73759781 16726.61
300 6.9012332 1.0732836 0 11.414782 2.5787406 10413.316
400 8.8704602 2.0455474 0 15.337932 5.9173651 7687.6525
Loop time of 5.83514 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 1000 atoms
Pair time (%) = 5.18611 (88.8772)
Neigh time (%) = 0.08848 (1.51633)
Comm time (%) = 0.044521 (0.762981)
Outpt time (%) = 9.39369e-05 (0.00160985)
Other time (%) = 0.515937 (8.84189)
Nlocal: 333.333 ave 345 max 321 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Nghost: 3231.33 ave 3262 max 3214 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: 84042 ave 87890 max 79791 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Total # of neighbors = 252126
Ave neighs/atom = 252.126
Neighbor list builds = 38
Dangerous builds = 36
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