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lammps/test/lj_kspace.fix1.log
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lj_kspace.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 lj/cut/coul/long/gpu 2.5 5.0
pair_coeff 1 1 1.0 1.0
pair_coeff 1 2 0.95 0.9
pair_coeff 2 2 0.8 0.85
kspace_style pppm 1e-4
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
PPPM initialization ...
G vector = 0.58028
grid = 24 24 24
stencil order = 5
RMS precision = 4.53695e-05
using double precision FFTs
brick FFT buffer size/proc = 10933 4608 7569
Memory usage per processor = 10.662 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 -4.6540199 0.59246612 2.8778922 5.0373522 -1.7272454
100 1.6141704 -3.7832731 0.52362952 2.6124996 5.0331499 4.850526
200 1.9885063 -3.4107883 0.48600733 2.0456021 5.0276158 7.7567857
300 2.1692926 -3.3919009 0.46104911 1.7752139 5.0283393 7.9370902
400 2.3237181 -3.3818993 0.42212393 1.5468181 5.0315238 7.5943233
Loop time of 3.84107 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 1.93729 (50.4363)
Kspce time (%) = 1.21449 (31.6185)
Neigh time (%) = 0.600586 (15.6359)
Comm time (%) = 0.0762149 (1.98421)
Outpt time (%) = 0.000195742 (0.00509602)
Other time (%) = 0.0122903 (0.319971)
FFT time (% of Kspce) = 0.368328 (30.3279)
FFT Gflps 3d (1d only) = 2.86267 4.80023
Nlocal: 1333.33 ave 1491 max 1246 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 8951 ave 9115 max 8690 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 704735 ave 791095 max 656364 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Total # of neighbors = 2114206
Ave neighs/atom = 528.552
Neighbor list builds = 20
Dangerous builds = 0
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