105 lines
2.9 KiB
Plaintext
105 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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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 lj/charmm/coul/long/gpu 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 = 10.6644 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -4.8644895 0.59246617 2.6674226 4.8268826 -2.1398428
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100 1.6145627 -3.9941121 0.52392405 2.4051325 4.8263711 4.4416968
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200 1.9953048 -3.618185 0.48606534 1.8335339 4.8257428 7.4143958
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300 2.192236 -3.6125003 0.46096793 1.5382289 4.8257608 7.5892556
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400 2.3435874 -3.5817866 0.42039514 1.31136 4.8258623 7.3520234
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Loop time of 1.81967 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 0.0987204 (5.42518)
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Kspce time (%) = 1.02695 (56.4359)
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Neigh time (%) = 0.61175 (33.6187)
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Comm time (%) = 0.0699526 (3.84425)
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Outpt time (%) = 0.000186284 (0.0102373)
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Other time (%) = 0.0121128 (0.665658)
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FFT time (% of Kspce) = 0.388215 (37.8029)
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FFT Gflps 3d (1d only) = 2.71602 4.52036
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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: 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: 705624 ave 796492 max 637185 min
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Histogram: 1 0 1 0 0 0 0 0 0 1
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Total # of neighbors = 2116872
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Ave neighs/atom = 529.218
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Neighbor list builds = 20
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Dangerous builds = 0
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