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lammps/test/lj_coul.fix.log
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lj_coul.fix.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8
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 = 7.50225 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 4.3491404 0.010296707 4.3594371 6.5188971 71.235152
100 2.0094772 3.4236945 0.02739185 3.4510864 6.4645486 68.193579
200 2.0466583 3.3576799 0.029381486 3.3870614 6.4562814 68.054654
300 2.0750382 3.2995147 0.030561345 3.330076 6.4418551 67.928444
400 2.116596 3.2384053 0.0231549 3.2615602 6.4356604 67.745972
Loop time of 2.37812 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 1.66932 (70.1948)
Neigh time (%) = 0.592069 (24.8965)
Comm time (%) = 0.0989776 (4.16202)
Outpt time (%) = 0.00569169 (0.239336)
Other time (%) = 0.0120646 (0.507318)
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: 704231 ave 713412 max 697876 min
Histogram: 1 0 1 0 0 0 0 0 0 1
Total # of neighbors = 2112692
Ave neighs/atom = 528.173
Neighbor list builds = 20
Dangerous builds = 0
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