forked from lijiext/lammps
75 lines
2.0 KiB
Groff
75 lines
2.0 KiB
Groff
LAMMPS (10 Jan 2012)
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# GI-System
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units metal
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newton off
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package gpu force/neigh 0 1 1
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atom_style charge
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read_data data.phosphate
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orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799)
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1 by 1 by 1 MPI processor grid
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10950 atoms
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10950 velocities
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replicate 3 3 3
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orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899)
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1 by 1 by 1 MPI processor grid
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295650 atoms
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pair_style lj/cut/coul/long/gpu 15.0
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pair_coeff 1 1 0.0 0.29
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pair_coeff 1 2 0.0 0.29
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pair_coeff 1 3 0.000668 2.5738064
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pair_coeff 2 2 0.0 0.29
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pair_coeff 2 3 0.004251 1.91988674
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pair_coeff 3 3 0.012185 2.91706967
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kspace_style pppm/gpu 1e-5
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neighbor 2.0 bin
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thermo 100
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timestep 0.001
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fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
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run 200
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PPPM initialization ...
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G vector = 0.210111
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grid = 108 108 108
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stencil order = 5
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RMS precision = 8.76251e-06
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using double precision FFTs
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brick FFT buffer size/proc = 1520875 1259712 158700
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Memory usage per processor = 266.913 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 400.30257 -2381941.5 0 -2366643.7 -449.93537 4242016.4
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100 411.69679 -2392428.5 0 -2376695.2 7046.7022 4308883.6
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200 401.28406 -2394152.4 0 -2378817.1 3243.2514 4334284.6
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Loop time of 174.691 on 1 procs for 200 steps with 295650 atoms
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Pair time (%) = 12.053 (6.89962)
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Kspce time (%) = 80.9936 (46.3638)
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Neigh time (%) = 0.013356 (0.00764546)
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Comm time (%) = 0.347907 (0.199155)
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Outpt time (%) = 0.00172615 (0.000988114)
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Other time (%) = 81.2818 (46.5288)
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FFT time (% of Kspce) = 56.1923 (69.3786)
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FFT Gflps 3d (1d only) = 1.25956 2.99555
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Nlocal: 295650 ave 295650 max 295650 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 226982 ave 226982 max 226982 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 6
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Dangerous builds = 0
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unfix 1
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