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lammps/test/lj_96.fix.log
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LAMMPS (25 Oct 2011)
using 1 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 processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj96/cut/gpu 2.5
pair_coeff 1 1 1.0 1.0 2.5
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 = 3.44208 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -4.5530722 0 -2.3936122 -1.9972703
100 0.73039551 -3.4964558 0 -2.4011364 1.8228743
200 0.71756721 -3.4763269 0 -2.4002452 1.8951709
300 0.71931437 -3.4790724 0 -2.4003706 1.8942586
400 0.71484532 -3.4709912 0 -2.3989913 1.9208419
Loop time of 0.399304 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.235032 (58.8603)
Neigh time (%) = 0.123022 (30.8091)
Comm time (%) = 0.030021 (7.51834)
Outpt time (%) = 0.000400861 (0.10039)
Other time (%) = 0.0108284 (2.71182)
Nlocal: 1333.33 ave 1338 max 1329 min
Histogram: 1 0 0 0 1 0 0 0 0 1
Nghost: 3425.67 ave 3441 max 3416 min
Histogram: 1 1 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: 100833 ave 101203 max 100265 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Total # of neighbors = 302498
Ave neighs/atom = 75.6245
Neighbor list builds = 20
Dangerous builds = 0
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