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lammps/test/buck.dyn.log
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buck.dyn.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force 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 817047 loop geom
pair_style buck/gpu 3.0
pair_coeff 1 1 25.0 2.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.001
thermo 10
run 100
Memory usage per processor = 4.35871 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 368.57615 0 370.73561 104.08099
10 1.4548218 368.55393 0 370.73562 104.07856
20 1.4999131 368.42078 0 370.67009 104.04317
30 1.5726123 367.6495 0 370.00783 103.74638
40 1.6544249 368.39545 0 370.87646 104.06928
50 1.722881 371.3936 0 373.97728 105.28712
60 1.7783987 375.35637 0 378.0233 106.84887
70 1.8362262 379.23623 0 381.98988 108.31879
80 1.9169295 382.35678 0 385.23145 109.41401
90 2.0456292 384.59392 0 387.6616 110.06478
100 2.2828619 385.96025 0 389.38369 110.21095
Loop time of 0.12162 on 12 procs (3 MPI x 4 OpenMP) for 100 steps with 4000 atoms
Pair time (%) = 0.0540558 (44.4464)
Neigh time (%) = 0.044035 (36.207)
Comm time (%) = 0.01665 (13.6902)
Outpt time (%) = 0.00414022 (3.40422)
Other time (%) = 0.00273911 (2.25219)
Nlocal: 1333.33 ave 1400 max 1293 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Nghost: 4257 ave 4345 max 4183 min
Histogram: 1 0 0 1 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: 170905 ave 179408 max 165388 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Total # of neighbors = 512714
Ave neighs/atom = 128.179
Neighbor list builds = 5
Dangerous builds = 0
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