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/charmm/coul/long 3 5
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pair_coeff 1 1 1.0 1.0
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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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kspace_modify order 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 = 0.557857
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grid = 27 27 27
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stencil order = 4
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RMS precision = 8.58837e-05
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using double precision FFTs
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brick FFT buffer size/proc = 14336 6561 9216
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Memory usage per processor = 8.97751 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -4.8899632 0.65167286 2.6419136 4.8013736 -2.1554735
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100 1.5652778 -3.9971258 0.58341362 2.4535487 4.8008784 4.4825178
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200 1.9120059 -3.611565 0.54874915 1.9329304 4.8002222 7.5314192
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300 2.0761897 -3.6068872 0.53105255 1.6868408 4.8003467 7.7870264
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400 2.1639676 -3.5663264 0.49858257 1.5551773 4.8003172 7.6631722
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Loop time of 11.6212 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 8.77217 (75.4841)
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Kspce time (%) = 2.20505 (18.9743)
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Neigh time (%) = 0.549907 (4.73193)
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Comm time (%) = 0.0801775 (0.689924)
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Outpt time (%) = 0.000193357 (0.00166383)
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Other time (%) = 0.0137176 (0.118039)
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FFT time (% of Kspce) = 0.676225 (30.6672)
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FFT Gflps 3d (1d only) = 2.30238 3.59298
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Nlocal: 1333.33 ave 1515 max 1240 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Nghost: 8971.33 ave 9172 max 8657 min
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Histogram: 1 0 0 0 0 0 0 0 1 1
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Neighs: 528405 ave 572194 max 489602 min
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Histogram: 1 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 1585216
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Ave neighs/atom = 396.304
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Neighbor list builds = 20
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Dangerous builds = 0
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