forked from lijiext/lammps
81 lines
2.2 KiB
Groff
81 lines
2.2 KiB
Groff
LAMMPS (1 Feb 2014)
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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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reading atoms ...
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10950 atoms
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reading velocities ...
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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 (1/distance) = 0.210051
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grid = 108 108 108
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stencil order = 5
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estimated absolute RMS force accuracy = 0.000178801
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estimated relative force accuracy = 1.24171e-05
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using double precision FFTs
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3d grid and FFT values/proc = 1520875 1259712
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Memory usage per processor = 266.927 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 400.30257 -2381941.6 0 -2366643.8 -449.96842 4242016.4
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100 411.69681 -2392428.5 0 -2376695.3 7046.698 4308883.5
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200 401.28392 -2394152.5 0 -2378817.2 3243.2685 4334284.4
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Loop time of 154.943 on 1 procs for 200 steps with 295650 atoms
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Pair time (%) = 12.0178 (7.75625)
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Kspce time (%) = 80.3771 (51.8753)
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Neigh time (%) = 0.0138304 (0.00892614)
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Comm time (%) = 0.348981 (0.225232)
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Outpt time (%) = 0.00180006 (0.00116176)
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Other time (%) = 62.1834 (40.1331)
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FFT time (% of Kspce) = 56.9885 (70.9013)
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FFT Gflps 3d (1d only) = 1.24196 3.00739
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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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Please see the log.cite file for references relevant to this simulation
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