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 0.8
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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/gpu 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/gpu 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/gpu 0.95 0.9
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pair_coeff 2 2 lj/cut/gpu 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 = 10.5627 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 -1.6160732 0.54338681 -7.2941575
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100 0.92562036 -10.180723 8.8996948 -1.2810284 0.10705505 -0.89765624
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200 0.99131613 -10.073098 8.2425974 -1.8305009 -0.34389848 0.48591533
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300 1.0509956 -10.140531 8.154242 -1.9862885 -0.41018926 1.0055606
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400 1.0820444 -10.202086 8.1806912 -2.0213944 -0.39873355 1.5023499
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Loop time of 2.98496 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 2.22151 (74.4235)
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Neigh time (%) = 0.594806 (19.9268)
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Comm time (%) = 0.149479 (5.00776)
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Outpt time (%) = 0.00701245 (0.234926)
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Other time (%) = 0.0121512 (0.40708)
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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: 0 ave 0 max 0 min
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Histogram: 3 0 0 0 0 0 0 0 0 0
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FullNghs: 708890 ave 772685 max 598660 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 2126670
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Ave neighs/atom = 531.668
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Neighbor list builds = 20
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Dangerous builds = 0
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