95 lines
3.0 KiB
Plaintext
95 lines
3.0 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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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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set group all type/fraction 2 0.5 14992
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1988 settings made for type/fraction
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group one type 1
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2012 atoms in group one
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group two type 2
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1988 atoms in group two
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set group one charge 0.9
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2012 settings made for charge
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set group two charge -0.9
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1988 settings made for charge
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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 buck/coul/cut/gpu 3.0 5.0
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pair_coeff 1 1 25.0 1.0 1.0
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pair_coeff 1 2 30.0 1.0 1.0
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pair_coeff 2 2 35.0 1.0 1.0
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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 0.001
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thermo 10
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thermo_style custom step temp evdwl ecoul epair etotal press
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run 100
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Memory usage per processor = 9.33566 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 163.58678 0.010296711 163.59708 165.75654 85.258083
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10 1.4476437 163.57618 0.01044233 163.58663 165.75755 85.247249
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20 1.4708171 163.53204 0.010229337 163.54227 165.74794 85.204911
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30 1.5079968 163.30564 0.0042831951 163.30992 165.57135 85.000867
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40 1.5511041 163.38942 -0.0057438917 163.38368 165.70975 85.038462
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50 1.5898545 164.06922 -0.0063410298 164.06288 166.44707 85.546375
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60 1.6236126 165.00295 -0.017017006 164.98593 167.42074 86.225496
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70 1.659342 165.97088 -0.016581422 165.95429 168.44269 86.898958
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80 1.7080845 166.82084 -0.027435351 166.7934 169.35489 87.435545
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90 1.7833393 167.3797 -0.034964968 167.34474 170.01908 87.69079
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100 1.9086415 167.7132 -0.038144372 167.67506 170.53731 87.707972
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Loop time of 0.309898 on 12 procs (3 MPI x 4 OpenMP) for 100 steps with 4000 atoms
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Pair time (%) = 0.102951 (33.2209)
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Neigh time (%) = 0.148147 (47.805)
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Comm time (%) = 0.0485006 (15.6505)
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Outpt time (%) = 0.00729195 (2.35302)
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Other time (%) = 0.00300765 (0.970529)
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Nlocal: 1333.33 ave 1400 max 1296 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Nghost: 9166.67 ave 9285 max 8945 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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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: 708474 ave 743599 max 688406 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 2125422
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Ave neighs/atom = 531.356
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Neighbor list builds = 5
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Dangerous builds = 0
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