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lammps/test/morse.neigh_dyn.log
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morse.neigh_dyn.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force/neigh 0 0 -1
variable x index 1
variable y index 1
variable z index 1
variable xx equal 10*$x
variable xx equal 10*1
variable yy equal 10*$y
variable yy equal 10*1
variable zz equal 10*$z
variable zz equal 10*1
units lj
atom_style atomic
newton off
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 10 0 ${yy} 0 ${zz}
region box block 0 10 0 10 0 ${zz}
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 3 MPI processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style morse/gpu 2.5
pair_coeff 1 1 2.5 2.0 1.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.003
thermo 100
run 400
Memory usage per processor = 2.61441 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -31.742119 0 -29.582659 9.6523663
100 0.64007257 -30.749402 0 -29.789533 9.7272792
200 0.65882023 -30.770424 0 -29.782441 9.7198625
300 0.68158708 -30.811513 0 -29.789388 9.7014698
400 0.67452688 -30.809222 0 -29.797685 9.6925479
Loop time of 0.261897 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.18734 (71.532)
Neigh time (%) = 6.35783e-06 (0.00242761)
Comm time (%) = 0.0630602 (24.0782)
Outpt time (%) = 0.000566165 (0.216178)
Other time (%) = 0.010924 (4.17111)
Nlocal: 1333.33 ave 1399 max 1298 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 3526.67 ave 3629 max 3341 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 20
Dangerous builds = 0
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