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lammps/test/lj_class2.cpu.log
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lj_class2.cpu.log
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LAMMPS (25 Oct 2011)
using 1 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 processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/class2 2.5
pair_coeff 1 1 1.0 1.0 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 = 1.96268 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -4.7399617 0 -2.5805017 -4.550211
100 1.1286577 -4.2758191 0 -2.5832557 -0.04474422
200 1.1581789 -4.3192774 0 -2.5824434 -0.13340207
300 1.1653958 -4.3309774 0 -2.5833206 -0.12270465
400 1.1564998 -4.3178433 0 -2.5835272 -0.083895089
Loop time of 0.91306 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.723035 (79.1882)
Neigh time (%) = 0.117237 (12.84)
Comm time (%) = 0.0599643 (6.56741)
Outpt time (%) = 0.00204261 (0.223711)
Other time (%) = 0.0107806 (1.18071)
Nlocal: 1333.33 ave 1356 max 1319 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Nghost: 3417.33 ave 3456 max 3360 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Neighs: 66251.7 ave 67479 max 65247 min
Histogram: 1 0 0 1 0 0 0 0 0 1
Total # of neighbors = 198755
Ave neighs/atom = 49.6887
Neighbor list builds = 20
Dangerous builds = 0
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