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lammps/test/hyb3.fix1.log
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hyb3.fix1.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8 threads_per_atom 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
region half block 0 ${xx} 0 ${yy} 0 4.5
region half block 0 10 0 ${yy} 0 4.5
region half block 0 10 0 10 0 4.5
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
group ga region box
4000 atoms in group ga
group gp region half
2000 atoms in group gp
group gn subtract ga gp
2000 atoms in group gn
set group gp charge 0.5
2000 settings made for charge
set group gn charge -0.5
2000 settings made for charge
set group gn type 2
2000 settings made for type
mass 1 1.0
mass 2 1.1
velocity all create 1.44 87287 loop geom
pair_style hybrid/overlay lj/cut/coul/cut/gpu 2.5 5.0 lj/cut 2.5
pair_coeff 1 1 lj/cut/coul/cut/gpu 1.0 1.0
pair_coeff 1 1 lj/cut 1.0 1.0
pair_coeff 1 2 lj/cut/coul/cut/gpu 0.95 0.9
pair_coeff 1 2 lj/cut 0.95 0.9
pair_coeff 2 2 lj/cut 0.8 0.85
pair_coeff 2 2 lj/cut/coul/cut/gpu 1.0 1.0
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 = 11.7748 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 -11.227509 9.6114363 -1.6160732 0.54338685 -7.2941577
100 0.92562039 -10.180723 8.8996948 -1.2810284 0.10705513 -0.89765609
200 0.99131595 -10.073098 8.2425912 -1.830507 -0.34390477 0.48591395
300 1.0509959 -10.14053 8.154242 -1.9862883 -0.41018856 1.0055628
400 1.0820432 -10.202084 8.180704 -2.0213796 -0.39872053 1.5023577
Loop time of 4.589 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 3.69725 (80.5676)
Neigh time (%) = 0.613923 (13.3782)
Comm time (%) = 0.251498 (5.48047)
Outpt time (%) = 0.013475 (0.293638)
Other time (%) = 0.0128543 (0.28011)
Nlocal: 1333.33 ave 1422 max 1203 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Nghost: 9057.33 ave 9242 max 8774 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Neighs: 535133 ave 588797 max 461017 min
Histogram: 1 0 0 0 0 0 0 1 0 1
FullNghs: 708893 ave 772689 max 598664 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Total # of neighbors = 2126678
Ave neighs/atom = 531.669
Neighbor list builds = 20
Dangerous builds = 0
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