93 lines
2.7 KiB
Plaintext
93 lines
2.7 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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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 10*$x
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variable xx equal 10*1
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variable yy equal 10*$y
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variable yy equal 10*1
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variable zz equal 10*$z
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variable zz equal 10*1
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units lj
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atom_style charge
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newton off
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 10 0 ${yy} 0 ${zz}
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region box block 0 10 0 10 0 ${zz}
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region box block 0 10 0 10 0 10
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region half block 0 ${xx} 0 ${yy} 0 4.5
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region half block 0 10 0 ${yy} 0 4.5
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region half block 0 10 0 10 0 4.5
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create_box 2 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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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 4000 atoms
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group ga region box
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4000 atoms in group ga
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group gp region half
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2000 atoms in group gp
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group gn subtract ga gp
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2000 atoms in group gn
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set group gp charge 0.5
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2000 settings made for charge
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set group gn charge -0.5
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2000 settings made for charge
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set group gn type 2
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2000 settings made for type
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mass 1 1.0
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mass 2 1.1
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velocity all create 1.44 87287 loop geom
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pair_style hybrid lj/cut/coul/cut/gpu 2.5 5.0 lj/cut 2.5
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pair_coeff 1 1 lj/cut/coul/cut/gpu 1.0 1.0
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pair_coeff 1 2 lj/cut/coul/cut/gpu 0.95 0.9
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pair_coeff 2 2 lj/cut 0.8 0.85
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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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thermo_style custom step temp evdwl ecoul epair etotal press
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run 400
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Memory usage per processor = 15.5156 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -4.6540199 3.2322455 -1.4217745 0.73768554 -2.9369759
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100 1.1663385 -4.0342659 2.6671734 -1.3670924 0.3819779 1.8370984
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200 1.2770233 -3.948079 1.9776143 -1.9704647 -0.055408608 2.169048
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300 1.3235614 -3.8448674 1.5238187 -2.3210487 -0.3362029 2.5380734
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400 1.3704577 -3.7952306 1.2357069 -2.5595236 -0.50435108 2.4809038
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Loop time of 1.233 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 0.434263 (35.2202)
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Neigh time (%) = 0.629733 (51.0734)
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Comm time (%) = 0.150687 (12.2212)
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Outpt time (%) = 0.00622948 (0.505231)
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Other time (%) = 0.0120836 (0.98002)
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Nlocal: 1333.33 ave 1447 max 1126 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Nghost: 8984.67 ave 9146 max 8863 min
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Histogram: 1 0 1 0 0 0 0 0 0 1
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Neighs: 361729 ave 422276 max 286813 min
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Histogram: 1 0 0 0 0 0 1 0 0 1
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FullNghs: 482987 ave 543428 max 373737 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 1448960
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Ave neighs/atom = 362.24
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Neighbor list builds = 20
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Dangerous builds = 0
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