#-------------------------------------------------------------------------------
# Stage 2.1: Initialize LAMMPS run for 3-d periodic
#-------------------------------------------------------------------------------
units real
boundary p p p
atom_style full
atom_modify map array
pair_style lj/class2/coul/long 9.5
pair_modify mix sixthpower
pair_modify tail yes
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
special_bonds lj 0.0 0.0 1.0 coul 0.0 0.0 1.0
box tilt large
read_data structure.dat
Reading data file ...
orthogonal box = (0 0 0) to (24.929034 24.929034 24.929034)
1 by 1 by 3 MPI processor grid
reading atoms ...
1100 atoms
scanning bonds ...
4 = max bonds/atom
scanning angles ...
16 = max angles/atom
scanning dihedrals ...
38 = max dihedrals/atom
scanning impropers ...
12 = max impropers/atom
reading bonds ...
1204 bonds
reading angles ...
1992 angles
reading dihedrals ...
3032 dihedrals
reading impropers ...
720 impropers
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 1
special bond factors coul: 0 0 1
4 = max # of 1-2 neighbors
10 = max # of 1-3 neighbors
14 = max # of special neighbors
special bonds CPU = 0.001 seconds
read_data CPU = 0.063 seconds
include parameters.dat
bond_coeff 1 1.0982 372.83 -803.45 894.32 # cp h
bond_coeff 2 1.417 470.84 -627.62 1327.6 # cp cp
bond_coeff 3 1.417 470.84 -627.62 1327.6 # cp cp
bond_coeff 4 1.3912 447.04 -784.53 886.17 # cp nn
bond_coeff 5 1.3768 428.88 -738.24 1115 # cp o
bond_coeff 6 1.3768 428.88 -738.24 1115 # cp o
bond_coeff 7 1.501 321.9 -521.82 572.16 # c cp
bond_coeff 8 1.53 299.67 -501.77 679.81 # c c
bond_coeff 9 1.101 345 -691.89 844.6 # c h
bond_coeff 10 1.0012 465.86 -1066.2 1496.6 # h* nn
angle_coeff 1 118.9 61.023 -34.993 0 # cp cp cp
angle_coeff 2 117.94 35.156 -12.468 0 # cp cp h
angle_coeff 3 118.9 61.023 -34.993 0 # cp cp cp
angle_coeff 4 117.94 35.156 -12.468 0 # cp cp h
angle_coeff 5 118.9 61.023 -34.993 0 # cp cp cp
angle_coeff 6 123.42 73.678 -21.679 0 # cp cp o
angle_coeff 7 121.46 61.065 -21.617 0 # cp cp nn
angle_coeff 8 123.42 73.678 -21.679 0 # cp cp o
angle_coeff 9 120 65 0 0 # * cp_ *
angle_coeff 10 120 50 0 0 # * n_ *
angle_coeff 11 109.5 60 0 0 # * o_ *
angle_coeff 12 120.05 44.715 -22.735 0 # c cp cp
angle_coeff 13 111 44.323 -9.4454 0 # cp c cp
angle_coeff 14 108.4 43.959 -8.3924 -9.3379 # c c cp
angle_coeff 15 112.67 39.516 -7.443 -9.5583 # c c c
angle_coeff 16 110.77 41.453 -10.604 5.129 # c c h
angle_coeff 17 107.66 39.641 -12.921 -2.4318 # h c h
angle_coeff 18 118.9 61.023 -34.993 0 # cp cp cp
angle_coeff 19 111.87 40.837 -15.667 0 # cp nn h*
dihedral_coeff 1 8.3667 0 1.1932 0 0 0 # cp cp cp cp
dihedral_coeff 2 0 0 3.9661 0 0 0 # cp cp cp h
dihedral_coeff 3 8.3667 0 1.1932 0 0 0 # cp cp cp cp
dihedral_coeff 4 0 0 5.3826 0 0 0 # cp cp cp nn
dihedral_coeff 5 0 0 4.8498 0 0 0 # cp cp cp o
dihedral_coeff 6 0 0 3.9661 0 0 0 # cp cp cp h
dihedral_coeff 7 0 0 1.8769 0 0 0 # h cp cp h
dihedral_coeff 8 8.3667 0 1.1932 0 0 0 # cp cp cp cp
dihedral_coeff 9 0 0 4.8498 0 0 0 # cp cp cp o
dihedral_coeff 10 0 0 3.9661 0 0 0 # h cp cp cp
dihedral_coeff 11 0 0 1.7234 0 0 0 # h cp cp o
dihedral_coeff 12 0 0 1.8 0 0 0 # * cp_ o_ *
dihedral_coeff 13 0 0 2.25 0 0 0 # * cp_ n_ *
dihedral_coeff 14 0 0 2.25 0 0 0 # * cp_ n_ *
dihedral_coeff 15 0 0 1.559 0 0 0 # c cp cp h
dihedral_coeff 16 0 0 4.4072 0 0 0 # c cp cp cp
dihedral_coeff 17 -0.2802 0 -0.0678 0 -0.0122 0 # cp c cp cp
dihedral_coeff 18 -0.2802 0 -0.0678 0 -0.0122 0 # c c cp cp
dihedral_coeff 19 -0.0228 0 0.028 0 -0.1863 0 # cp c c h
dihedral_coeff 20 0 0 0.0316 0 -0.1681 0 # c c c h
dihedral_coeff 21 0 0 1.3331 0 0 0 # h cp cp nn
dihedral_coeff 22 0 0 5.3826 0 0 0 # cp cp cp nn
dihedral_coeff 23 0 0 4.8498 0 0 0 # cp cp cp o
dihedral_coeff 24 8.3667 0 1.1932 0 0 0 # cp cp cp cp
dihedral_coeff 25 0 0 1.219 0 0 0 # cp cp nn h*
dihedral_coeff 26 0 0 2.25 0 0 0 # * cp_ n_ *
improper_coeff 1 7.1794 0 # cp cp cp cp
improper_coeff 2 4.8912 0 # cp cp cp h
improper_coeff 3 4.8912 0 # cp cp cp h
improper_coeff 4 13.042 0 # cp cp cp o
improper_coeff 5 10 0 # * cp_ * *
improper_coeff 6 0.1 0 # * n_ * *
improper_coeff 7 7.8153 0 # c cp cp cp
improper_coeff 8 0.0 0.0 # c3 c0 cp cp
improper_coeff 9 0.0 0.0 # c3 c0 c3 cp
improper_coeff 10 0.0 0.0 # c0 c3 hc hc
improper_coeff 11 0.0 0.0 # hc c3 hc hc
improper_coeff 12 10.786 0 # cp cp cp nn
improper_coeff 13 4.8912 0 # cp cp cp h
improper_coeff 14 0.1 0 # * n_ * *
angle_coeff 1 bb 68.286 1.417 1.417 # cp cp cp
angle_coeff 2 bb 1.0795 1.417 1.0982 # cp cp h
angle_coeff 3 bb 68.286 1.417 1.417 # cp cp cp
angle_coeff 4 bb 1.0795 1.417 1.0982 # cp cp h
angle_coeff 5 bb 68.286 1.417 1.417 # cp cp cp
angle_coeff 6 bb 48.475 1.417 1.3768 # cp cp o
angle_coeff 7 bb 46.951 1.417 1.3912 # cp cp nn
angle_coeff 8 bb 48.475 1.417 1.3768 # cp cp o
angle_coeff 9 bb 0.0 1.3912 1.3768 # * cp_ *
angle_coeff 10 bb 0.0 1.3912 1.3912 # * n_ *
angle_coeff 11 bb 0.0 1.3768 1.3768 # * o_ *
angle_coeff 12 bb 12.068 1.501 1.417 # c cp cp
angle_coeff 13 bb 0.0 1.501 1.501 # cp c cp
angle_coeff 14 bb 0 1.53 1.501 # c c cp
angle_coeff 15 bb 0 1.53 1.53 # c c c
angle_coeff 16 bb 3.3872 1.53 1.101 # c c h
angle_coeff 17 bb 5.3316 1.101 1.101 # h c h
angle_coeff 18 bb 68.286 1.417 1.417 # cp cp cp
angle_coeff 19 bb 4.5393 1.3912 1.0012 # cp nn h*
angle_coeff 1 ba 28.871 28.871 1.417 1.417 # cp cp cp
angle_coeff 2 ba 20.003 24.218 1.417 1.0982 # cp cp h
angle_coeff 3 ba 28.871 28.871 1.417 1.417 # cp cp cp
angle_coeff 4 ba 20.003 24.218 1.417 1.0982 # cp cp h
angle_coeff 5 ba 28.871 28.871 1.417 1.417 # cp cp cp
angle_coeff 6 ba 58.479 107.68 1.417 1.3768 # cp cp o
angle_coeff 7 ba 39.404 73.655 1.417 1.3912 # cp cp nn
angle_coeff 8 ba 58.479 107.68 1.417 1.3768 # cp cp o
angle_coeff 9 ba 0.0 0.0 1.3912 1.3768 # * cp_ *
angle_coeff 10 ba 0.0 0.0 1.3912 1.3912 # * n_ *
angle_coeff 11 ba 0.0 0.0 1.3768 1.3768 # * o_ *
angle_coeff 12 ba 47.058 31.077 1.501 1.417 # c cp cp
angle_coeff 13 ba 0.0 0.0 1.501 1.501 # cp c cp
angle_coeff 14 ba 0 0 1.53 1.501 # c c cp
angle_coeff 15 ba 8.016 8.016 1.53 1.53 # c c c
angle_coeff 16 ba 20.754 11.421 1.53 1.101 # c c h
angle_coeff 17 ba 18.103 18.103 1.101 1.101 # h c h
angle_coeff 18 ba 28.871 28.871 1.417 1.417 # cp cp cp
angle_coeff 19 ba 38.57 16.552 1.3912 1.0012 # cp nn h*
dihedral_coeff 1 mbt 27.599 -2.312 0 1.417 # cp cp cp cp
dihedral_coeff 2 mbt 0 -1.1521 0 1.417 # cp cp cp h
dihedral_coeff 3 mbt 27.599 -2.312 0 1.417 # cp cp cp cp
dihedral_coeff 4 mbt 0 -0.5693 0 1.417 # cp cp cp nn
dihedral_coeff 5 mbt 0 4.8255 0 1.417 # cp cp cp o
dihedral_coeff 6 mbt 0 -1.1521 0 1.417 # cp cp cp h
dihedral_coeff 7 mbt 0 4.8228 0 1.417 # h cp cp h
dihedral_coeff 8 mbt 27.599 -2.312 0 1.417 # cp cp cp cp
dihedral_coeff 9 mbt 0 4.8255 0 1.417 # cp cp cp o
dihedral_coeff 10 mbt 0 -1.1521 0 1.417 # h cp cp cp
dihedral_coeff 11 mbt 0 5.5432 0 1.417 # h cp cp o
dihedral_coeff 12 mbt 0.0 0.0 0.0 1.3768 # * cp_ o_ *
dihedral_coeff 13 mbt 0.0 0.0 0.0 1.3912 # * cp_ n_ *
dihedral_coeff 14 mbt 0.0 0.0 0.0 1.3912 # * cp_ n_ *
dihedral_coeff 15 mbt 0 3.9421 0 1.417 # c cp cp h
dihedral_coeff 16 mbt 0 9.1792 0 1.417 # c cp cp cp
dihedral_coeff 17 mbt 0.0 0.0 0.0 1.501 # cp c cp cp
dihedral_coeff 18 mbt 0 0 0 1.501 # c c cp cp
dihedral_coeff 19 mbt 0 0 0 1.53 # cp c c h
dihedral_coeff 20 mbt -14.879 -3.6581 -0.3138 1.53 # c c c h
dihedral_coeff 21 mbt 0 2.2883 0 1.417 # h cp cp nn
dihedral_coeff 22 mbt 0 -0.5693 0 1.417 # cp cp cp nn
dihedral_coeff 23 mbt 0 4.8255 0 1.417 # cp cp cp o
dihedral_coeff 24 mbt 27.599 -2.312 0 1.417 # cp cp cp cp
dihedral_coeff 25 mbt 0 3.2085 0 1.3912 # cp cp nn h*
dihedral_coeff 26 mbt 0.0 0.0 0.0 1.3912 # * cp_ n_ *
dihedral_coeff 1 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp
dihedral_coeff 2 ebt 0 -6.8958 0 0 -0.4669 0 1.417 1.0982 # cp cp cp h
dihedral_coeff 3 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp
dihedral_coeff 4 ebt 0 -6.5404 0 0 -7.3477 0 1.417 1.3912 # cp cp cp nn
dihedral_coeff 5 ebt 0 0.2655 0 0 4.8905 0 1.417 1.3768 # cp cp cp o
dihedral_coeff 6 ebt 0 -6.8958 0 0 -0.4669 0 1.417 1.0982 # cp cp cp h
dihedral_coeff 7 ebt 0 -0.689 0 0 -0.689 0 1.0982 1.0982 # h cp cp h
dihedral_coeff 8 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp
dihedral_coeff 9 ebt 0 0.2655 0 0 4.8905 0 1.417 1.3768 # cp cp cp o
dihedral_coeff 10 ebt 0 -0.4669 0 0 -6.8958 0 1.0982 1.417 # h cp cp cp
dihedral_coeff 11 ebt 0 -1.5867 0 0 4.2641 0 1.0982 1.3768 # h cp cp o
dihedral_coeff 12 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.417 1.3768 # * cp_ o_ *
dihedral_coeff 13 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.417 1.3912 # * cp_ n_ *
dihedral_coeff 14 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3912 # * cp_ n_ *
dihedral_coeff 15 ebt 0 -1.797 0 0 -0.4879 0 1.501 1.0982 # c cp cp h
dihedral_coeff 16 ebt 0 0.2421 0 0 -0.6918 0 1.501 1.417 # c cp cp cp
dihedral_coeff 17 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.501 1.417 # cp c cp cp
dihedral_coeff 18 ebt 0 0 0 0 0 0 1.53 1.417 # c c cp cp
dihedral_coeff 19 ebt 0 0 0 0 0 0 1.501 1.101 # cp c c h
dihedral_coeff 20 ebt 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 # c c c h
dihedral_coeff 21 ebt 0 -2.6482 0 0 -1.6402 0 1.0982 1.3912 # h cp cp nn
dihedral_coeff 22 ebt 0 -6.5404 0 0 -7.3477 0 1.417 1.3912 # cp cp cp nn
dihedral_coeff 23 ebt 0 0.2655 0 0 4.8905 0 1.417 1.3768 # cp cp cp o
dihedral_coeff 24 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp
dihedral_coeff 25 ebt 0 -3.7281 0 0 0.2849 0 1.417 1.0012 # cp cp nn h*
dihedral_coeff 26 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0012 # * cp_ n_ *
dihedral_coeff 1 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp
dihedral_coeff 2 at 0 2.5014 0 0 2.7147 0 118.9 117.94 # cp cp cp h
dihedral_coeff 3 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp
dihedral_coeff 4 at 0 9.0901 0 0 -6.0882 0 118.9 121.46 # cp cp cp nn
dihedral_coeff 5 at 0 10.015 0 0 1.7404 0 118.9 123.42 # cp cp cp o
dihedral_coeff 6 at 0 2.5014 0 0 2.7147 0 118.9 117.94 # cp cp cp h
dihedral_coeff 7 at 0 2.4501 0 0 2.4501 0 117.94 117.94 # h cp cp h
dihedral_coeff 8 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp
dihedral_coeff 9 at 0 10.015 0 0 1.7404 0 118.9 123.42 # cp cp cp o
dihedral_coeff 10 at 0 2.7147 0 0 2.5014 0 117.94 118.9 # h cp cp cp
dihedral_coeff 11 at 0 1.8729 0 0 2.5706 0 117.94 123.42 # h cp cp o
dihedral_coeff 12 at 0.0 0.0 0.0 0.0 0.0 0.0 123.42 109.5 # * cp_ o_ *
dihedral_coeff 13 at 0.0 0.0 0.0 0.0 0.0 0.0 121.46 120 # * cp_ n_ *
dihedral_coeff 14 at 0.0 0.0 0.0 0.0 0.0 0.0 120 120 # * cp_ n_ *
dihedral_coeff 15 at 0 -0.1242 0 0 3.4601 0 120.05 117.94 # c cp cp h
dihedral_coeff 16 at 0 -4.4683 0 0 3.8987 0 120.05 118.9 # c cp cp cp
dihedral_coeff 17 at 0.0 0.0 0.0 0.0 0.0 0.0 111 120.05 # cp c cp cp
dihedral_coeff 18 at 0 0 0 0 0 0 108.4 120.05 # c c cp cp
dihedral_coeff 19 at 0 0 0 0 0 0 108.4 110.77 # cp c c h
dihedral_coeff 20 at -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 # c c c h
dihedral_coeff 21 at 0 2.9813 0 0 0.2787 0 117.94 121.46 # h cp cp nn
dihedral_coeff 22 at 0 9.0901 0 0 -6.0882 0 118.9 121.46 # cp cp cp nn
dihedral_coeff 23 at 0 10.015 0 0 1.7404 0 118.9 123.42 # cp cp cp o
dihedral_coeff 24 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp
dihedral_coeff 25 at 0 1.2616 0 0 0.7744 0 121.46 111.87 # cp cp nn h*
dihedral_coeff 26 at 0.0 0.0 0.0 0.0 0.0 0.0 120 111.87 # * cp_ n_ *
dihedral_coeff 1 aat 0 118.9 118.9 # cp cp cp cp
dihedral_coeff 2 aat -4.8141 118.9 117.94 # cp cp cp h
dihedral_coeff 3 aat 0 118.9 118.9 # cp cp cp cp
dihedral_coeff 4 aat 0 118.9 121.46 # cp cp cp nn
dihedral_coeff 5 aat -21.025 118.9 123.42 # cp cp cp o
dihedral_coeff 6 aat -4.8141 118.9 117.94 # cp cp cp h
dihedral_coeff 7 aat 0.3598 117.94 117.94 # h cp cp h
dihedral_coeff 8 aat 0 118.9 118.9 # cp cp cp cp
dihedral_coeff 9 aat -21.025 118.9 123.42 # cp cp cp o
dihedral_coeff 10 aat -4.8141 117.94 118.9 # h cp cp cp
dihedral_coeff 11 aat 4.2296 117.94 123.42 # h cp cp o
dihedral_coeff 12 aat 0.0 123.42 109.5 # * cp_ o_ *
dihedral_coeff 13 aat 0.0 121.46 120 # * cp_ n_ *
dihedral_coeff 14 aat 0.0 120 120 # * cp_ n_ *
dihedral_coeff 15 aat 4.4444 120.05 117.94 # c cp cp h
dihedral_coeff 16 aat -14.41 120.05 118.9 # c cp cp cp
dihedral_coeff 17 aat 0.0 111 120.05 # cp c cp cp
dihedral_coeff 18 aat 0 108.4 120.05 # c c cp cp
dihedral_coeff 19 aat 0 108.4 110.77 # cp c c h
dihedral_coeff 20 aat -16.164 112.67 110.77 # c c c h
dihedral_coeff 21 aat 0 117.94 121.46 # h cp cp nn
dihedral_coeff 22 aat 0 118.9 121.46 # cp cp cp nn
dihedral_coeff 23 aat -21.025 118.9 123.42 # cp cp cp o
dihedral_coeff 24 aat 0 118.9 118.9 # cp cp cp cp
dihedral_coeff 25 aat -7.1755 121.46 111.87 # cp cp nn h*
dihedral_coeff 26 aat 0.0 120 111.87 # * cp_ n_ *
dihedral_coeff 1 bb13 53 1.417 1.417 # cp cp cp cp
dihedral_coeff 2 bb13 -6.2741 1.417 1.0982 # cp cp cp h
dihedral_coeff 3 bb13 53 1.417 1.417 # cp cp cp cp
dihedral_coeff 4 bb13 -9.7999 1.417 1.3912 # cp cp cp nn
dihedral_coeff 5 bb13 -2.2436 1.417 1.3768 # cp cp cp o
dihedral_coeff 6 bb13 -6.2741 1.417 1.0982 # cp cp cp h
dihedral_coeff 7 bb13 -1.7077 1.0982 1.0982 # h cp cp h
dihedral_coeff 8 bb13 53 1.417 1.417 # cp cp cp cp
dihedral_coeff 9 bb13 -2.2436 1.417 1.3768 # cp cp cp o
dihedral_coeff 10 bb13 -6.2741 1.0982 1.417 # h cp cp cp
dihedral_coeff 11 bb13 2.0517 1.0982 1.3768 # h cp cp o
dihedral_coeff 12 bb13 0.0 1.417 1.3768 # * cp_ o_ *
dihedral_coeff 13 bb13 0.0 1.417 1.3912 # * cp_ n_ *
dihedral_coeff 14 bb13 0.0 1.3768 1.3912 # * cp_ n_ *
dihedral_coeff 15 bb13 0.8743 1.501 1.0982 # c cp cp h
dihedral_coeff 16 bb13 2.5085 1.501 1.417 # c cp cp cp
dihedral_coeff 17 bb13 0.0 1.501 1.417 # cp c cp cp
dihedral_coeff 18 bb13 0.0 1.53 1.417 # c c cp cp
dihedral_coeff 19 bb13 0.0 1.501 1.101 # cp c c h
dihedral_coeff 20 bb13 0.0 1.53 1.101 # c c c h
dihedral_coeff 21 bb13 -1.0746 1.0982 1.3912 # h cp cp nn
dihedral_coeff 22 bb13 -9.7999 1.417 1.3912 # cp cp cp nn
dihedral_coeff 23 bb13 -2.2436 1.417 1.3768 # cp cp cp o
dihedral_coeff 24 bb13 53 1.417 1.417 # cp cp cp cp
dihedral_coeff 25 bb13 4.2366 1.417 1.0012 # cp cp nn h*
dihedral_coeff 26 bb13 0.0 1.3768 1.0012 # * cp_ n_ *
improper_coeff 1 aa 0 0 0 118.9 118.9 118.9 # cp cp cp cp
improper_coeff 2 aa 0 0 0 118.9 117.94 117.94 # cp cp cp h
improper_coeff 3 aa 0 0 0 118.9 117.94 117.94 # cp cp cp h
improper_coeff 4 aa 0 0 0 118.9 123.42 123.42 # cp cp cp o
improper_coeff 5 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * cp_ * *
improper_coeff 6 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * n_ * *
improper_coeff 7 aa 0 0 0 120.05 120.05 118.9 # c cp cp cp
improper_coeff 8 aa 0.0 0.0 0.0 120.0 120.0 120.0 # c3 c0 cp cp
improper_coeff 9 aa 0.0 0.0 0.0 120.0 120.0 120.0 # c3 c0 c3 cp
improper_coeff 10 aa 0.2738 -0.4825 0.2738 110.77 110.77 107.66 # c c h h
improper_coeff 11 aa -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 # h c h h
improper_coeff 12 aa 0 0 0 118.9 121.46 121.46 # cp cp cp nn
improper_coeff 13 aa 0 0 0 118.9 117.94 117.94 # cp cp cp h
improper_coeff 14 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * n_ * *
pair_coeff 1 1 0.007 3.75 # c0 -
pair_coeff 2 2 0.071 3.884 # c3 -
pair_coeff 3 3 0.0668 3.9147 # cp -
pair_coeff 4 4 0.0568 3.9147 # cpc -
pair_coeff 5 5 0.023 2.878 # h -
pair_coeff 6 6 0.008 1.087 # h* -
pair_coeff 7 7 0.092 3.89 # nn -
pair_coeff 8 8 0.096 3.58 # o -
pair_coeff 9 9 0.12 3.3 # oc -
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
kspace_style pppm 0.00001
variable R equal 0.00198722
variable sysvol equal vol
variable sysmass equal mass(all)/6.0221367e+23
variable sysdensity equal v_sysmass/v_sysvol/1.0e-24
variable coulomb equal ecoul+elong
variable etotal equal etotal
variable pe equal pe
variable ke equal ke
variable evdwl equal evdwl
variable epair equal epair
variable ebond equal ebond
variable eangle equal eangle
variable edihed equal edihed
variable eimp equal eimp
variable lx equal lx
variable ly equal ly
variable lz equal lz
variable Nthermo equal 0
variable cella equal lx
variable cellb equal sqrt(ly*ly+xy*xy)
variable cellc equal sqrt(lz*lz+xz*xz+yz*yz)
variable cellalpha equal acos((xy*xz+ly*yz)/(v_cellb*v_cellc))
variable cellbeta equal acos(xz/v_cellc)
variable cellgamma equal acos(xy/v_cellb)
variable p equal press
variable pxx equal pxx
variable pyy equal pyy
variable pzz equal pzz
variable pyz equal pyz
variable pxz equal pxz
variable pxy equal pxy
variable sxx equal -pxx
variable syy equal -pyy
variable szz equal -pzz
variable syz equal -pyz
variable sxz equal -pxz
variable sxy equal -pxy
variable fmax equal fmax
variable fnorm equal fnorm
variable time equal step*dt+0.000001
variable surfacetension equal 0.5*v_lz*(0.5*(v_sxx+v_syy)-v_szz)
thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
thermo_modify flush yes
#
# Set up the fixed and movable groups
#
group movable union all
1100 atoms in group movable
group fixed subtract all movable
0 atoms in group fixed
compute sum_f1 movable reduce sum fx fy fz
variable sum_fx equal c_sum_f1[1]
variable sum_fy equal c_sum_f1[2]
variable sum_fz equal c_sum_f1[3]
log 2.2_Minimization.out