96 lines
2.8 KiB
Plaintext
96 lines
2.8 KiB
Plaintext
LAMMPS (7 Jan 2012)
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using 4 OpenMP thread(s) per MPI task
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package gpu force 0 0 1
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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/gpu 2.5 5.0 lj/cut 2.5
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pair_coeff 1 1 lj/cut/coul/cut/gpu 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/gpu 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/gpu 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 = 11.7771 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -11.227509 9.6114363 -1.6160731 0.54338685 -7.2941577
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100 0.92562039 -10.180723 8.8996948 -1.2810284 0.10705505 -0.89765644
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200 0.99131582 -10.073098 8.2425849 -1.8305133 -0.34391129 0.48591081
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300 1.0509958 -10.14053 8.154242 -1.9862881 -0.41018853 1.0055622
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400 1.0820432 -10.202083 8.1806912 -2.0213919 -0.39873278 1.5023549
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Loop time of 2.92741 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 2.13155 (72.8135)
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Neigh time (%) = 0.614744 (20.9996)
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Comm time (%) = 0.160817 (5.49348)
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Outpt time (%) = 0.00761604 (0.260163)
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Other time (%) = 0.0126827 (0.433239)
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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: 535129 ave 588795 max 461014 min
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Histogram: 1 0 0 0 0 0 0 1 0 1
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FullNghs: 708889 ave 772687 max 598661 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 2126666
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Ave neighs/atom = 531.667
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Neighbor list builds = 20
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Dangerous builds = 0
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