80 lines
2.1 KiB
Plaintext
80 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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# bulk Cu lattice
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newton off
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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 2*$x
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variable xx equal 2*1
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variable yy equal 2*$y
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variable yy equal 2*1
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variable zz equal 2*$z
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variable zz equal 2*1
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units metal
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atom_style atomic
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lattice fcc 5
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Lattice spacing in x,y,z = 5 5 5
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 2 0 ${yy} 0 ${zz}
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region box block 0 2 0 2 0 ${zz}
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region box block 0 2 0 2 0 2
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create_box 2 box
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Created orthogonal box = (0 0 0) to (10 10 10)
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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 32 atoms
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set group all type/fraction 2 0.5 95392
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17 settings made for type/fraction
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mass 2 12
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pair_style hybrid eam/gpu lj/cut 11
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pair_coeff 1 1 eam/gpu Cu_u3.eam
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pair_coeff 1 2 lj/cut 0 3.2
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pair_coeff 2 2 lj/cut 0 3.2
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velocity all create 1600.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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timestep 0.005
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thermo 50
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run 200
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Memory usage per processor = 5.57605 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -13.096892 0 -6.6855891 -30676.7
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50 4444.8256 -24.517163 0 -6.7064603 -3129.5929
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100 4174.7086 -23.411426 0 -6.6830992 14478.293
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150 4311.6145 -24.008583 0 -6.7316654 -2216.846
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200 5181.5274 -27.459862 0 -6.6971481 16275.428
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Loop time of 0.152138 on 12 procs (3 MPI x 4 OpenMP) for 200 steps with 32 atoms
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Pair time (%) = 0.127051 (83.5104)
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Neigh time (%) = 0.00552543 (3.63185)
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Comm time (%) = 0.0160161 (10.5273)
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Outpt time (%) = 0.000355164 (0.233449)
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Other time (%) = 0.00319028 (2.09696)
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Nlocal: 10.6667 ave 15 max 8 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Nghost: 1030 ave 1092 max 964 min
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Histogram: 1 0 0 0 0 1 0 0 0 1
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Neighs: 1928.33 ave 2517 max 1615 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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FullNghs: 1978 ave 2605 max 1643 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 5934
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Ave neighs/atom = 185.438
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Neighbor list builds = 40
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Dangerous builds = 40
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