forked from lijiext/lammps
122 lines
4.6 KiB
Groff
122 lines
4.6 KiB
Groff
LAMMPS (10 Jan 2012)
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units real
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atom_style full
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boundary p p p
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dielectric 1
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special_bonds lj/coul 0.0 0.0 1.0
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pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
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bond_style harmonic
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angle_style harmonic
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dihedral_style harmonic
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improper_style none
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kspace_style pppm 0.001
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read_data data.dreiding
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4 = max bonds/atom
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6 = max angles/atom
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3 = max dihedrals/atom
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0 = max impropers/atom
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orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697)
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2 by 1 by 2 MPI processor grid
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384 atoms
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320 bonds
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448 angles
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192 dihedrals
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0 impropers
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4 = max # of 1-2 neighbors
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3 = max # of 1-3 neighbors
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5 = max # of special neighbors
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pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
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pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
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pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
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pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
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pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
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pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
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pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
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pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
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pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
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pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
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pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4
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pair_modify mix arithmetic
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neighbor 2.0 multi
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neigh_modify every 2 delay 4 check yes
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variable input index in.ch3oh.box.dreiding
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variable sname index ch3oh.box.dreiding
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compute hb all pair hbond/dreiding/lj
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variable C_hbond equal c_hb[1] #number hbonds
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variable E_hbond equal c_hb[2] #hbond energy
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thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
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thermo_modify line multi format float %14.6f
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run 0
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WARNING: No fixes defined, atoms won't move (verlet.cpp:52)
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PPPM initialization ...
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WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:216)
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G vector = 0.142075
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grid = 3 3 3
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stencil order = 5
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RMS precision = 0.000329493
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using double precision FFTs
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WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228)
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G vector = 0.143211
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grid = 3 3 3
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stencil order = 4
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RMS precision = 0.000315601
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using double precision FFTs
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WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228)
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G vector = 0.140124
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grid = 3 3 3
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stencil order = 3
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RMS precision = 0.000354326
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using double precision FFTs
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WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228)
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G vector = 0.127333
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grid = 3 3 3
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stencil order = 2
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RMS precision = 0.00055716
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using double precision FFTs
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WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228)
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G vector = 0.113516
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grid = 9 9 9
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stencil order = 1
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RMS precision = 0.000864991
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using double precision FFTs
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brick FFT buffer size/proc = 360 243 360
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Memory usage per processor = 6.52575 Mbytes
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---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
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TotEng = 118.484313 KinEng = 0.000000 Temp = 0.000000
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PotEng = 118.484313 E_bond = 0.535673 E_angle = 1.281880
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E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
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E_coul = 529.430008 E_long = -288.614421 E_hbond = -69.322152
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C_hbond = 235.000000 Press = -803.848888 Volume = 7447.236335
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Loop time of 1.09673e-05 on 4 procs for 0 steps with 384 atoms
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Pair time (%) = 0 (0)
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Bond time (%) = 0 (0)
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Kspce time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0 (0)
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Outpt time (%) = 0 (0)
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Other time (%) = 1.09673e-05 (100)
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FFT time (% of Kspce) = 0 (0)
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FFT Gflps 3d (1d only) = 0 0
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Nlocal: 96 ave 104 max 87 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 3063.25 ave 3108 max 3024 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Neighs: 25463.5 ave 28799 max 22471 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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FullNghs: 50927 ave 55516 max 46073 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 203708
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Ave neighs/atom = 530.49
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Ave special neighs/atom = 4
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Neighbor list builds = 0
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Dangerous builds = 0
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