104 lines
2.9 KiB
Plaintext
104 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 2 2 0.8 0.85
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kspace_style pppm/gpu 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 = 10.4256 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -4.8899636 0.59246617 2.6419488 4.8014088 -2.1553006
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100 1.5653159 -3.997106 0.53227236 2.4535606 4.8009474 4.4827931
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200 1.9120682 -3.6115322 0.50248649 1.932934 4.8003192 7.531849
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300 2.0762342 -3.6068448 0.4863463 1.6868833 4.8004559 7.7874582
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400 2.1645331 -3.5670269 0.45603608 1.554445 4.8004331 7.660223
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Loop time of 2.30137 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 0.315958 (13.7292)
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Kspce time (%) = 1.21756 (52.9058)
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Neigh time (%) = 0.599123 (26.0334)
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Comm time (%) = 0.155391 (6.75213)
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Outpt time (%) = 0.00126624 (0.0550213)
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Other time (%) = 0.0120717 (0.524545)
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FFT time (% of Kspce) = 0.365658 (30.0321)
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FFT Gflps 3d (1d only) = 2.88358 4.79454
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Nlocal: 1333.33 ave 1515 max 1240 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Nghost: 8970.67 ave 9172 max 8653 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: 705825 ave 803580 max 641539 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 2117474
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Ave neighs/atom = 529.369
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Neighbor list builds = 20
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Dangerous builds = 0
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