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lammps/test/lj_expand.gpu.log
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lj_expand.gpu.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 87287 loop geom
pair_style lj/expand/gpu 2.5
pair_coeff 1 1 1.0 1.0 0.1 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 = 4.35997 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -7.4738513 0 -5.3143913 3.8049844
100 0.74137344 -6.4690951 0 -5.3573129 8.1807307
200 0.74251765 -6.4705792 0 -5.3570811 8.1819104
300 0.74457321 -6.4733949 0 -5.3568143 8.1713939
400 0.74303915 -6.4707299 0 -5.3564499 8.1816533
Loop time of 0.330733 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.125786 (38.0326)
Neigh time (%) = 0.122961 (37.1784)
Comm time (%) = 0.0698054 (21.1063)
Outpt time (%) = 0.00169714 (0.513146)
Other time (%) = 0.010483 (3.16963)
Nlocal: 1333.33 ave 1400 max 1297 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 3641.67 ave 3793 max 3339 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: 108747 ave 114297 max 105677 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Total # of neighbors = 326240
Ave neighs/atom = 81.56
Neighbor list builds = 20
Dangerous builds = 0
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