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lammps/test/lj_coul.dyn.log
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lj_coul.dyn.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 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 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 = 7.50343 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 4.3491398 0.010296709 4.3594366 6.5188966 71.235149
100 2.0094768 3.423695 0.027391876 3.4510868 6.4645485 68.19358
200 2.0466607 3.3576766 0.029381637 3.3870583 6.4562818 68.054645
300 2.0750484 3.2994999 0.030480826 3.3299807 6.4417752 67.928373
400 2.1165867 3.2383933 0.022996253 3.2613895 6.4354758 67.745926
Loop time of 1.25949 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.44277 (35.1547)
Neigh time (%) = 0.595028 (47.2436)
Comm time (%) = 0.207565 (16.4801)
Outpt time (%) = 0.00203419 (0.161509)
Other time (%) = 0.0120923 (0.960093)
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
FullNghs: 704226 ave 713414 max 697868 min
Histogram: 1 0 1 0 0 0 0 0 0 1
Total # of neighbors = 2112678
Ave neighs/atom = 528.169
Neighbor list builds = 20
Dangerous builds = 0
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