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lammps/test/lj_expand.cpu.log
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lj_expand.cpu.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
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 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 = 2.87821 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -7.4738526 0 -5.3143926 3.8049679
100 0.74137339 -6.4690955 0 -5.3573134 8.1807277
200 0.74251754 -6.4705792 0 -5.3570813 8.1819093
300 0.74457352 -6.4733953 0 -5.3568143 8.1713912
400 0.74303942 -6.4707303 0 -5.3564498 8.1816508
Loop time of 1.48948 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 1.19866 (80.4756)
Neigh time (%) = 0.107824 (7.23905)
Comm time (%) = 0.17051 (11.4477)
Outpt time (%) = 0.0021193 (0.142285)
Other time (%) = 0.0103583 (0.695429)
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: 70404 ave 73270 max 68898 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Total # of neighbors = 211212
Ave neighs/atom = 52.803
Neighbor list builds = 20
Dangerous builds = 0
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