77 lines
2.1 KiB
Plaintext
77 lines
2.1 KiB
Plaintext
LAMMPS (7 Jan 2012)
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using 4 OpenMP thread(s) per MPI task
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# Cu ring
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newton off
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package gpu force 0 0 1
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units metal
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boundary p p p
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atom_style atomic
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read_data ring.data
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orthogonal box = (97.4376 97.5604 73.5248) to (857.438 857.56 123.384)
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3 by 1 by 1 MPI processor grid
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15602 atoms
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mass 1 12.0107
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pair_style eam/gpu
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pair_coeff * * ../potentials/Cu_u3.eam
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pair_modify shift yes
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group particles type 1
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15602 atoms in group particles
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velocity particles create 1500 102932
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fix 1 particles nve
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neighbor 5.0 bin
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neigh_modify delay 0 every 20 check no
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thermo 10
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thermo_style custom step pe etotal temp press
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timestep 0.001
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run 100
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Memory usage per processor = 5.32026 Mbytes
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Step PotEng TotEng Temp Press
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0 -44795.251 -41770.37 1500 -203.12315
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10 -44801.675 -41770.37 1503.1855 -196.3475
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20 -44822.255 -41770.382 1513.3847 -182.76446
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30 -44835.804 -41770.391 1520.099 -161.36915
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40 -44835.717 -41770.377 1520.0628 -135.12403
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50 -44842.827 -41770.376 1523.5893 -108.59471
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60 -44867.527 -41770.385 1535.8332 -85.641687
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70 -44900.615 -41770.399 1552.234 -66.978067
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80 -44935.633 -41770.401 1569.5979 -52.737158
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90 -44971.459 -41770.408 1587.3602 -42.882376
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100 -45003.968 -41770.406 1603.4826 -37.422515
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Loop time of 0.460612 on 12 procs (3 MPI x 4 OpenMP) for 100 steps with 15602 atoms
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Pair time (%) = 0.291997 (63.3932)
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Neigh time (%) = 0.104869 (22.7673)
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Comm time (%) = 0.0446249 (9.68818)
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Outpt time (%) = 0.00734234 (1.59404)
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Other time (%) = 0.0117788 (2.55721)
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Nlocal: 5200.67 ave 8353 max 3620 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Nghost: 587 ave 921 max 412 min
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Histogram: 2 0 0 0 0 0 0 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: 789513 ave 1.26788e+06 max 549190 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 2368538
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Ave neighs/atom = 151.81
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Neighbor list builds = 5
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Dangerous builds = 0
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