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lammps/test/yukawa.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
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 yukawa/gpu 0.2 2.5
pair_coeff 1 1 5.0
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 = 4.35756 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 53.485465 0 55.644925 21.488683
100 0.93164503 54.471331 0 55.868449 21.362927
200 0.98437877 54.388302 0 55.864501 21.383711
300 1.0191568 54.257907 0 55.78626 21.364241
400 1.0064464 54.270815 0 55.780107 21.356333
Loop time of 0.662099 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.473907 (71.5764)
Neigh time (%) = 0.1293 (19.5287)
Comm time (%) = 0.0462833 (6.99039)
Outpt time (%) = 0.00187 (0.282435)
Other time (%) = 0.0107393 (1.62201)
Nlocal: 1333.33 ave 1337 max 1327 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Nghost: 3411.33 ave 3421 max 3394 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
FullNghs: 102623 ave 102996 max 102106 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Total # of neighbors = 307870
Ave neighs/atom = 76.9675
Neighbor list builds = 20
Dangerous builds = 0
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