102 lines
2.9 KiB
Plaintext
102 lines
2.9 KiB
Plaintext
LAMMPS (7 Jan 2012)
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using 4 OpenMP thread(s) per MPI task
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 10*$x
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variable xx equal 10*1
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variable yy equal 10*$y
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variable yy equal 10*1
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variable zz equal 10*$z
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variable zz equal 10*1
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units lj
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atom_style charge
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newton off
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 10 0 ${yy} 0 ${zz}
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region box block 0 10 0 10 0 ${zz}
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region box block 0 10 0 10 0 10
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region half block 0 ${xx} 0 ${yy} 0 4.5
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region half block 0 10 0 ${yy} 0 4.5
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region half block 0 10 0 10 0 4.5
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create_box 2 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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1 by 1 by 3 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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group ga region box
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4000 atoms in group ga
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group gp region half
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2000 atoms in group gp
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group gn subtract ga gp
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2000 atoms in group gn
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set group gp charge 0.5
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2000 settings made for charge
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set group gn charge -0.5
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2000 settings made for charge
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set group gn type 2
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2000 settings made for type
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mass 1 1.0
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mass 2 1.1
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut/coul/long 2.5 5.0
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pair_coeff 1 1 1.0 1.0
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pair_coeff 1 2 0.95 0.9
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pair_coeff 2 2 0.8 0.85
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kspace_style pppm 1e-4
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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timestep 0.003
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thermo 100
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thermo_style custom step temp evdwl ecoul epair etotal press
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run 400
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PPPM initialization ...
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G vector = 0.58028
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grid = 24 24 24
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stencil order = 5
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RMS precision = 4.53695e-05
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using double precision FFTs
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brick FFT buffer size/proc = 10933 4608 7569
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Memory usage per processor = 8.66972 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -4.6540198 0.59246594 2.877892 5.037352 -1.7272455
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100 1.6141703 -3.7832731 0.52362934 2.6124994 5.0331496 4.850526
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200 1.9885055 -3.4107872 0.48600718 2.0456028 5.0276154 7.7567894
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300 2.1692979 -3.3919068 0.4610487 1.7752054 5.0283388 7.9370729
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400 2.3237299 -3.3819165 0.422123 1.5467988 5.0315223 7.5942884
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Loop time of 9.65157 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 7.48258 (77.5271)
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Kspce time (%) = 1.52888 (15.8407)
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Neigh time (%) = 0.550698 (5.70578)
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Comm time (%) = 0.0759983 (0.787419)
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Outpt time (%) = 0.000130494 (0.00135205)
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Other time (%) = 0.0132846 (0.137642)
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FFT time (% of Kspce) = 0.390269 (25.5265)
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FFT Gflps 3d (1d only) = 2.70173 4.54166
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Nlocal: 1333.33 ave 1491 max 1246 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Nghost: 8951 ave 9115 max 8690 min
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Histogram: 1 0 0 0 0 0 0 0 1 1
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Neighs: 528422 ave 567935 max 499104 min
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Histogram: 1 0 1 0 0 0 0 0 0 1
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Total # of neighbors = 1585265
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Ave neighs/atom = 396.316
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Neighbor list builds = 20
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Dangerous builds = 0
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