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 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 -4.8644894 0.59246594 2.6674225 4.8268825 -2.1398428
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100 1.6145627 -3.9941122 0.52392383 2.4051322 4.8263708 4.4416971
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200 1.995305 -3.6181857 0.48606514 1.8335329 4.8257421 7.4143941
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300 2.192233 -3.612494 0.46096746 1.5382332 4.8257606 7.5892781
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400 2.3435625 -3.5817534 0.42039441 1.3113966 4.8258615 7.352143
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Loop time of 11.6397 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 8.91664 (76.6057)
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Kspce time (%) = 2.06752 (17.7628)
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Neigh time (%) = 0.551351 (4.73684)
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Comm time (%) = 0.0908855 (0.780826)
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Outpt time (%) = 0.000135501 (0.00116413)
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Other time (%) = 0.013121 (0.112726)
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FFT time (% of Kspce) = 0.387567 (18.7455)
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FFT Gflps 3d (1d only) = 2.72057 4.64286
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Nlocal: 1333.33 ave 1501 max 1234 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Nghost: 8941 ave 9131 max 8645 min
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Histogram: 1 0 0 0 0 0 0 0 1 1
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Neighs: 529039 ave 570494 max 486858 min
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Histogram: 1 0 0 0 0 1 0 0 0 1
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Total # of neighbors = 1587118
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Ave neighs/atom = 396.779
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Neighbor list builds = 20
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Dangerous builds = 0
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