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lammps/test/table.cpu.log
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table.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 lookup 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 -2.3727274e-12 0 2.15946 1.2153441
100 1.135192 0.95558454 0 2.6579468 6.5071967
200 1.1323687 1.0061829 0 2.7043113 6.8444377
300 1.1335636 0.99048554 0 2.6904059 6.7369815
400 1.1237382 1.0225326 0 2.7077184 6.9086792
Loop time of 1.37398 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 1.11571 (81.2029)
Neigh time (%) = 0.149598 (10.8879)
Comm time (%) = 0.0970314 (7.06207)
Outpt time (%) = 0.00134516 (0.0979022)
Other time (%) = 0.0102942 (0.749224)
Nlocal: 1333.33 ave 1343 max 1324 min
Histogram: 1 0 0 0 1 0 0 0 0 1
Nghost: 4327.67 ave 4340 max 4315 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Neighs: 114031 ave 114805 max 113333 min
Histogram: 1 0 0 0 1 0 0 0 0 1
Total # of neighbors = 342092
Ave neighs/atom = 85.523
Neighbor list builds = 20
Dangerous builds = 0
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