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lammps/test/lj_expand.dyn1.log
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lj_expand.dyn1.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force 0 0 -1 threads_per_atom 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 -7.4738515 0 -5.3143915 3.8049824
100 0.74137345 -6.4690953 0 -5.3573132 8.1807294
200 0.74251768 -6.470579 0 -5.3570809 8.1819113
300 0.74457357 -6.4733953 0 -5.3568142 8.1713921
400 0.74303927 -6.47073 0 -5.3564497 8.1816533
Loop time of 0.448235 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.212637 (47.4388)
Neigh time (%) = 0.123379 (27.5255)
Comm time (%) = 0.100778 (22.4832)
Outpt time (%) = 0.001031 (0.230013)
Other time (%) = 0.0104104 (2.32253)
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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