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lammps/test/cmmc_long.dyn.log
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cmmc_long.dyn.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 0.9
2000 settings made for charge
set group gn charge -0.9
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 cg/cmm/coul/long/gpu 2.5 5.0
pair_coeff 1 1 lj9_6 1.5 1.1
pair_coeff 1 2 lj12_6 1.0 1.0
pair_coeff 2 2 lj12_4 0.5 0.9
kspace_style pppm 1e-4
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.001
thermo 100
thermo_style custom step temp evdwl ecoul epair etotal press
run 400
PPPM initialization ...
G vector = 0.613931
grid = 30 30 30
stencil order = 5
RMS precision = 5.38264e-05
using double precision FFTs
brick FFT buffer size/proc = 18375 9000 11025
Memory usage per processor = 11.3452 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 -7.79503 1.6682615 16.608443 18.767903 8.8792399
100 1.954538 -6.5470872 1.5100626 15.846736 18.77781 13.95536
200 2.8661875 -5.2926227 1.4473846 14.504158 18.802365 18.948423
300 3.137324 -4.0713823 1.4854908 14.087802 18.792612 23.979839
400 3.1865206 -3.4977858 1.540444 13.999154 18.77774 26.603547
Loop time of 2.44614 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.172978 (7.07147)
Kspce time (%) = 1.59483 (65.1979)
Neigh time (%) = 0.592918 (24.2389)
Comm time (%) = 0.0722406 (2.95325)
Outpt time (%) = 0.000212669 (0.00869407)
Other time (%) = 0.0129602 (0.529822)
FFT time (% of Kspce) = 0.854429 (53.5748)
FFT Gflps 3d (1d only) = 2.57947 4.33195
Nlocal: 1333.33 ave 1583 max 1066 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Nghost: 9108 ave 9520 max 8896 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 708465 ave 854919 max 545861 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Total # of neighbors = 2125394
Ave neighs/atom = 531.348
Neighbor list builds = 20
Dangerous builds = 0
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