101 lines
2.9 KiB
Plaintext
101 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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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 0.9
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2000 settings made for charge
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set group gn charge -0.9
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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 cg/cmm/coul/long 2.5 5.0
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pair_coeff 1 1 lj9_6 1.5 1.1
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pair_coeff 1 2 lj12_6 1.0 1.0
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pair_coeff 2 2 lj12_4 0.5 0.9
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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 0.001
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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 = 0.613931
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grid = 30 30 30
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stencil order = 5
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RMS precision = 5.38264e-05
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using double precision FFTs
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brick FFT buffer size/proc = 18375 9000 11025
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Memory usage per processor = 9.60249 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -7.7950294 1.6682611 16.608443 18.767903 8.8792385
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100 1.9545379 -6.5470866 1.5100619 15.846736 18.77781 13.955359
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200 2.8661874 -5.2926219 1.447384 14.504159 18.802365 18.948423
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300 3.1373242 -4.0713835 1.4854902 14.087801 18.792611 23.979836
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400 3.186521 -3.4977853 1.5404436 13.999155 18.777741 26.603546
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Loop time of 9.7957 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 7.25356 (74.0485)
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Kspce time (%) = 1.91946 (19.5949)
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Neigh time (%) = 0.533807 (5.4494)
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Comm time (%) = 0.0747116 (0.762698)
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Outpt time (%) = 0.000141939 (0.00144899)
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Other time (%) = 0.0140128 (0.143051)
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FFT time (% of Kspce) = 0.849285 (44.246)
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FFT Gflps 3d (1d only) = 2.5951 4.47644
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Nlocal: 1333.33 ave 1583 max 1066 min
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Histogram: 1 0 0 0 0 1 0 0 0 1
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Nghost: 9108 ave 9520 max 8896 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Neighs: 527340 ave 601161 max 437147 min
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Histogram: 1 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 1582020
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Ave neighs/atom = 395.505
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Neighbor list builds = 20
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Dangerous builds = 0
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