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lammps/test/table_linear.cpu.log
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table_linear.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 table linear 1000
pair_coeff 1 1 lj126_table.txt LJ_126
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 = 3.25843 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -1.919173e-12 0 2.15946 1.2153441
100 1.1352123 0.95125173 0 2.6536444 6.4828354
200 1.1330603 0.99698041 0 2.6961459 6.7930343
300 1.1267532 1.0008932 0 2.6906005 6.7914898
400 1.134051 0.9880967 0 2.6887479 6.7368402
Loop time of 1.61068 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 1.32379 (82.1883)
Neigh time (%) = 0.152825 (9.48825)
Comm time (%) = 0.122098 (7.58051)
Outpt time (%) = 0.00154066 (0.0956529)
Other time (%) = 0.010426 (0.647308)
Nlocal: 1333.33 ave 1338 max 1326 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Nghost: 4363.33 ave 4379 max 4350 min
Histogram: 1 0 0 1 0 0 0 0 0 1
Neighs: 113912 ave 114239 max 113461 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Total # of neighbors = 341736
Ave neighs/atom = 85.434
Neighbor list builds = 20
Dangerous builds = 0
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