70 lines
1.9 KiB
Plaintext
70 lines
1.9 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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units lj
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atom_style molecular
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newton off
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pair_style lj/cut/gpu 2.5
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bond_style harmonic
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read_data lj_bonds.data
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3 = max bonds/atom
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orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
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1 by 1 by 3 MPI processor grid
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500 atoms
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500 velocities
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419 bonds
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3 = max # of 1-2 neighbors
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6 = max # of 1-3 neighbors
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14 = max # of 1-4 neighbors
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17 = max # of special neighbors
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pair_coeff 1 1 1.0 1.0 2.5
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bond_coeff 1 80.0 1.2
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special_bonds lj 0.2 0.5 0.9
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3 = max # of 1-2 neighbors
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6 = max # of 1-3 neighbors
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14 = max # of 1-4 neighbors
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17 = max # of special neighbors
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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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run 400
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Memory usage per processor = 6.19944 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.3466461 -5.109478 1.0635883 -2.0299605 1.1359109
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100 1.4593306 -4.7587435 0.54533971 -2.0287859 2.4513117
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200 1.4771558 -4.7655372 0.52660339 -2.0276315 2.4342719
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300 1.4210984 -4.6501384 0.49187417 -2.0308798 2.9192189
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400 1.4183297 -4.7191611 0.56622943 -2.0296921 2.8125805
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Loop time of 0.152747 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 500 atoms
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Pair time (%) = 0.0842372 (55.1481)
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Bond time (%) = 0.00303809 (1.98897)
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Neigh time (%) = 0.0202684 (13.2693)
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Comm time (%) = 0.0428469 (28.0509)
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Outpt time (%) = 0.00071605 (0.468782)
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Other time (%) = 0.00164048 (1.07398)
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Nlocal: 166.667 ave 180 max 156 min
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Histogram: 1 0 0 1 0 0 0 0 0 1
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Nghost: 1261.33 ave 1272 max 1248 min
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Histogram: 1 0 0 0 0 0 1 0 0 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: 12519.3 ave 13659 max 11803 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 37558
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Ave neighs/atom = 75.116
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Ave special neighs/atom = 5.732
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Neighbor list builds = 20
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Dangerous builds = 0
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