93 lines
2.7 KiB
Plaintext
93 lines
2.7 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 hybrid/overlay lj/cut/coul/cut 2.5 5.0 lj/cut 2.5
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pair_coeff 1 1 lj/cut/coul/cut 1.0 1.0
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pair_coeff 1 1 lj/cut 1.0 1.0
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pair_coeff 1 2 lj/cut/coul/cut 0.95 0.9
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pair_coeff 1 2 lj/cut 0.95 0.9
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pair_coeff 2 2 lj/cut 0.8 0.85
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pair_coeff 2 2 lj/cut/coul/cut 1.0 1.0
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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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Memory usage per processor = 7.34094 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -11.227509 9.6114362 -1.6160732 0.54338684 -7.2941578
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100 0.92562037 -10.180723 8.8996948 -1.2810284 0.10705508 -0.89765596
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200 0.99131601 -10.073098 8.2425975 -1.830501 -0.34389873 0.48591383
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300 1.0509958 -10.14053 8.1542419 -1.9862885 -0.410189 1.005563
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400 1.0820442 -10.202086 8.1806917 -2.0213942 -0.39873364 1.5023452
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Loop time of 9.77274 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 8.51749 (87.1556)
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Neigh time (%) = 0.537712 (5.50216)
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Comm time (%) = 0.687256 (7.03238)
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Outpt time (%) = 0.0174394 (0.178449)
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Other time (%) = 0.0128432 (0.131419)
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Nlocal: 1333.33 ave 1422 max 1203 min
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Histogram: 1 0 0 0 0 0 0 1 0 1
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Nghost: 9057.33 ave 9242 max 8774 min
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Histogram: 1 0 0 0 0 0 0 0 1 1
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Neighs: 535130 ave 588795 max 461013 min
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Histogram: 1 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 1605390
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Ave neighs/atom = 401.348
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Neighbor list builds = 20
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Dangerous builds = 0
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