102 lines
2.8 KiB
Plaintext
102 lines
2.8 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 0.5
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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/charmm/coul/long 3 5
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pair_coeff 1 1 1.0 1.0
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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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kspace_modify order 6
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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 = 0.574029
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grid = 20 20 20
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stencil order = 6
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RMS precision = 5.4339e-05
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using double precision FFTs
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brick FFT buffer size/proc = 9477 2800 8748
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Memory usage per processor = 8.44113 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -4.8899632 0.60831913 2.6419498 4.8014098 -2.1553363
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100 1.565306 -3.9971105 0.54597283 2.453555 4.8009271 4.4827347
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200 1.9120525 -3.6115332 0.51490063 1.9329389 4.8003006 7.5317661
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300 2.0762324 -3.6068595 0.49834359 1.686866 4.800436 7.7873526
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400 2.1644244 -3.5668411 0.46744049 1.5545885 4.8004134 7.6610292
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Loop time of 10.9573 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 8.73418 (79.7108)
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Kspce time (%) = 1.57003 (14.3285)
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Neigh time (%) = 0.55128 (5.03115)
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Comm time (%) = 0.0886877 (0.809391)
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Outpt time (%) = 0.000128428 (0.00117207)
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Other time (%) = 0.0130354 (0.118965)
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FFT time (% of Kspce) = 0.153275 (9.76255)
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FFT Gflps 3d (1d only) = 3.75262 8.64152
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Nlocal: 1333.33 ave 1515 max 1239 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Nghost: 8971 ave 9172 max 8654 min
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Histogram: 1 0 0 0 0 0 0 0 1 1
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Neighs: 528413 ave 572183 max 489320 min
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Histogram: 1 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 1585239
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Ave neighs/atom = 396.31
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Neighbor list builds = 20
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Dangerous builds = 0
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