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lammps/test/lj_coul.neigh.log
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lj_coul.neigh.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force/neigh 0 0 1
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 lj/cut/coul/cut/gpu 2.5 5.0
pair_coeff 1 1 1.0 1.0
pair_coeff 1 2 1.1 1.2
pair_coeff 2 2 1.2 1.3
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.003
thermo 100
thermo_style custom step temp evdwl ecoul epair etotal press
run 400
Memory usage per processor = 5.11795 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 4.3491406 0.010296711 4.3594373 6.5188973 71.235153
100 2.0094767 3.4236946 0.027432358 3.451127 6.4645886 68.193591
200 2.0466607 3.3576542 0.029422024 3.3870762 6.4562998 68.05462
300 2.0750401 3.2995152 0.030602124 3.3301173 6.4418994 67.928458
400 2.116586 3.238429 0.023116198 3.2615452 6.4356305 67.746033
Loop time of 0.798746 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.579803 (72.5892)
Neigh time (%) = 7.23203e-06 (0.000905423)
Comm time (%) = 0.204392 (25.5891)
Outpt time (%) = 0.00279784 (0.350279)
Other time (%) = 0.0117461 (1.47057)
Nlocal: 1333.33 ave 1358 max 1320 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 9018 ave 9078 max 8965 min
Histogram: 1 0 0 0 1 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 20
Dangerous builds = 0
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