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lammps/test/buck_coul.cpu.log
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buck_coul.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 charge
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 2 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
set group all type/fraction 2 0.5 14992
1988 settings made for type/fraction
group one type 1
2012 atoms in group one
group two type 2
1988 atoms in group two
set group one charge 0.9
2012 settings made for charge
set group two charge -0.9
1988 settings made for charge
mass 1 1.0
mass 2 1.1
velocity all create 1.44 87287 loop geom
pair_style buck/coul/cut 3.0 5.0
pair_coeff 1 1 25.0 1.0 1.0
pair_coeff 1 2 30.0 1.0 1.0
pair_coeff 2 2 35.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.001
thermo 10
thermo_style custom step temp evdwl ecoul epair etotal press
run 100
Memory usage per processor = 7.34094 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 163.58679 0.010296705 163.59708 165.75654 85.25809
10 1.4476437 163.57619 0.010442342 163.58663 165.75756 85.247251
20 1.4708171 163.53205 0.010229336 163.54228 165.74795 85.204914
30 1.5079968 163.30565 0.0042832095 163.30993 165.57136 85.00087
40 1.5511041 163.38943 -0.0057438842 163.38369 165.70976 85.038464
50 1.5898545 164.06923 -0.0063410517 164.06289 166.44707 85.546377
60 1.6236126 165.00296 -0.017017015 164.98594 167.42075 86.225498
70 1.659342 165.97088 -0.016581443 165.9543 168.44269 86.898961
80 1.7080845 166.82085 -0.027394883 166.79345 169.35494 87.435559
90 1.7833393 167.37971 -0.034964975 167.34475 170.01909 87.690793
100 1.9086419 167.71321 -0.038144376 167.67507 170.53731 87.707976
Loop time of 2.31049 on 12 procs (3 MPI x 4 OpenMP) for 100 steps with 4000 atoms
Pair time (%) = 2.09803 (90.8047)
Neigh time (%) = 0.131945 (5.71069)
Comm time (%) = 0.0649778 (2.8123)
Outpt time (%) = 0.0123763 (0.535658)
Other time (%) = 0.00315642 (0.136613)
Nlocal: 1333.33 ave 1400 max 1296 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 9166.67 ave 9285 max 8945 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 534763 ave 555902 max 523200 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Total # of neighbors = 1604289
Ave neighs/atom = 401.072
Neighbor list builds = 5
Dangerous builds = 0
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