105 lines
2.9 KiB
Plaintext
105 lines
2.9 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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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 lj/cut/coul/long/gpu 2.5 5.0
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pair_coeff 1 1 1.0 1.0
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pair_coeff 1 2 0.95 0.9
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pair_coeff 2 2 0.8 0.85
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kspace_style pppm 1e-4
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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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PPPM initialization ...
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G vector = 0.58028
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grid = 24 24 24
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stencil order = 5
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RMS precision = 4.53695e-05
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using double precision FFTs
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brick FFT buffer size/proc = 10933 4608 7569
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Memory usage per processor = 10.6644 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -4.6540199 0.59246617 2.8778922 5.0373522 -1.7272454
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100 1.6141704 -3.7832729 0.52362957 2.6124998 5.03315 4.8505266
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200 1.9885065 -3.4107884 0.48600737 2.045602 5.0276161 7.7567853
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300 2.1692922 -3.3919054 0.46104928 1.7752103 5.0283351 7.9370877
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400 2.3237161 -3.3818837 0.42212264 1.5468341 5.0315368 7.5943679
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Loop time of 1.89029 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 0.09073 (4.79979)
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Kspce time (%) = 1.08327 (57.307)
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Neigh time (%) = 0.615291 (32.5501)
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Comm time (%) = 0.0882731 (4.66982)
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Outpt time (%) = 0.000220378 (0.0116584)
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Other time (%) = 0.0125057 (0.661576)
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FFT time (% of Kspce) = 0.395559 (36.5153)
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FFT Gflps 3d (1d only) = 2.6656 4.50795
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Nlocal: 1333.33 ave 1491 max 1246 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Nghost: 8951 ave 9115 max 8690 min
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Histogram: 1 0 0 0 0 0 0 0 1 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: 704728 ave 791084 max 656363 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 2114184
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Ave neighs/atom = 528.546
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Neighbor list builds = 20
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Dangerous builds = 0
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