118 lines
3.4 KiB
Plaintext
118 lines
3.4 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 0.9
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2000 settings made for charge
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set group gn charge -0.9
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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 cg/cmm/coul/msm C3 2.5 5.0
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pair_coeff 1 1 lj9_6 1.0 1.1
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pair_coeff 1 2 lj12_6 1.1 1.0
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pair_coeff 2 2 lj12_4 1.2 0.9
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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 200
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Memory usage per processor = 7.3419 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -8.0744206 3.9599593 -4.1144613 -1.9550013 -4.4122457
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100 1.0534461 -7.2795441 4.2095048 -3.0700394 -1.4902653 -0.71140753
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200 1.3528834 -7.414621 4.5828994 -2.8317216 -0.80290385 -0.36323801
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Loop time of 4.56765 on 12 procs (3 MPI x 4 OpenMP) for 200 steps with 4000 atoms
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Pair time (%) = 4.00955 (87.7815)
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Neigh time (%) = 0.263705 (5.77333)
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Comm time (%) = 0.277218 (6.06917)
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Outpt time (%) = 0.010728 (0.23487)
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Other time (%) = 0.00644588 (0.141121)
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Nlocal: 1333.33 ave 1475 max 1202 min
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Histogram: 1 0 0 0 1 0 0 0 0 1
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Nghost: 9177.67 ave 9278 max 9127 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Neighs: 536461 ave 618119 max 444348 min
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Histogram: 1 0 0 0 0 1 0 0 0 1
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Total # of neighbors = 1609383
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Ave neighs/atom = 402.346
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Neighbor list builds = 10
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Dangerous builds = 0
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pair_style cg/cmm/coul/msm C4 2.5 5.0
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pair_coeff 1 1 lj9_6 1.0 1.1
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pair_coeff 1 2 lj12_6 1.1 1.0
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pair_coeff 2 2 lj12_4 1.2 0.9
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run 200
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Memory usage per processor = 7.3419 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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200 1.3528834 -7.414621 3.6960279 -3.7185932 -1.6897754 0.30792819
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300 1.5031025 -7.4165832 3.9982261 -3.4183571 -1.164267 1.7041546
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400 1.4794676 -7.4487436 3.9299553 -3.5187883 -1.3001416 1.3855738
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Loop time of 5.36625 on 12 procs (3 MPI x 4 OpenMP) for 200 steps with 4000 atoms
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Pair time (%) = 4.11757 (76.7309)
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Neigh time (%) = 0.265591 (4.94929)
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Comm time (%) = 0.950077 (17.7047)
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Outpt time (%) = 0.0265304 (0.494394)
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Other time (%) = 0.00647799 (0.120717)
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Nlocal: 1333.33 ave 1547 max 1200 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Nghost: 9168 ave 9426 max 8997 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Neighs: 544524 ave 682129 max 409989 min
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Histogram: 1 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 1633571
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Ave neighs/atom = 408.393
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Neighbor list builds = 10
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Dangerous builds = 0
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