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lammps/test/pppm4.only.log
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LAMMPS (7 Jan 2012)
using 4 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
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/charmm/coul/long 3 5
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.8 0.85
kspace_style pppm/gpu 1e-4
kspace_modify order 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 = 0.557857
grid = 27 27 27
stencil order = 4
RMS precision = 8.58837e-05
using double precision FFTs
brick FFT buffer size/proc = 14336 6561 9216
Memory usage per processor = 8.73872 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 -4.8899632 0.65167286 2.6419139 4.8013739 -2.1554734
100 1.5652778 -3.9971258 0.58341362 2.4535487 4.8008784 4.4825178
200 1.9120059 -3.611565 0.54874915 1.9329303 4.8002222 7.5314192
300 2.0761897 -3.6068872 0.53105255 1.6868408 4.8003467 7.7870264
400 2.1639677 -3.5663265 0.49858258 1.5551771 4.8003172 7.6631718
Loop time of 11.116 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 8.77675 (78.9558)
Kspce time (%) = 1.6496 (14.8398)
Neigh time (%) = 0.536887 (4.82984)
Comm time (%) = 0.13866 (1.24739)
Outpt time (%) = 0.00103831 (0.00934067)
Other time (%) = 0.0130996 (0.117844)
FFT time (% of Kspce) = 0.646509 (39.1919)
FFT Gflps 3d (1d only) = 2.40821 3.82069
Nlocal: 1333.33 ave 1515 max 1240 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 8971.33 ave 9172 max 8657 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Neighs: 528405 ave 572194 max 489602 min
Histogram: 1 0 0 0 1 0 0 0 0 1
Total # of neighbors = 1585216
Ave neighs/atom = 396.304
Neighbor list builds = 20
Dangerous builds = 0
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