added ExTeP to USER-MISC
This commit is contained in:
Jaap Kroes
116
examples/USER/misc/extep/BN.data
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116
examples/USER/misc/extep/BN.data
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info: BN sample with r_BN=1.45
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100 atoms
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2 atom types
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0.0 21.75000000 xlo xhi
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0.0 12.55736835 ylo yhi
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0.0 50.00000000 zlo zhi
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Masses
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1 10.811
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2 14.0067
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Atoms
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1 1 0.00000000 0.00000000 0.00000000
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2 2 1.45000000 0.00000000 0.00000000
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3 1 2.17500000 1.25573684 0.00000000
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4 2 3.62500000 1.25573684 0.00000000
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5 1 0.00000000 2.51147367 0.00000000
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6 2 1.45000000 2.51147367 0.00000000
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7 1 2.17500000 3.76721051 0.00000000
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8 2 3.62500000 3.76721051 0.00000000
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9 1 0.00000000 5.02294734 0.00000000
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10 2 1.45000000 5.02294734 0.00000000
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11 1 2.17500000 6.27868418 0.00000000
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12 2 3.62500000 6.27868418 0.00000000
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13 1 0.00000000 7.53442101 0.00000000
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14 2 1.45000000 7.53442101 0.00000000
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15 1 2.17500000 8.79015785 0.00000000
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16 2 3.62500000 8.79015785 0.00000000
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17 1 0.00000000 10.04589468 0.00000000
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18 2 1.45000000 10.04589468 0.00000000
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19 1 2.17500000 11.30163152 0.00000000
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20 2 3.62500000 11.30163152 0.00000000
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21 1 4.35000000 0.00000000 0.00000000
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22 2 5.80000000 0.00000000 0.00000000
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23 1 6.52500000 1.25573684 0.00000000
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24 2 7.97500000 1.25573684 0.00000000
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25 1 4.35000000 2.51147367 0.00000000
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26 2 5.80000000 2.51147367 0.00000000
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27 1 6.52500000 3.76721051 0.00000000
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28 2 7.97500000 3.76721051 0.00000000
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29 1 4.35000000 5.02294734 0.00000000
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30 2 5.80000000 5.02294734 0.00000000
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31 1 6.52500000 6.27868418 0.00000000
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32 2 7.97500000 6.27868418 0.00000000
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33 1 4.35000000 7.53442101 0.00000000
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34 2 5.80000000 7.53442101 0.00000000
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35 1 6.52500000 8.79015785 0.00000000
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36 2 7.97500000 8.79015785 0.00000000
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37 1 4.35000000 10.04589468 0.00000000
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38 2 5.80000000 10.04589468 0.00000000
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39 1 6.52500000 11.30163152 0.00000000
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40 2 7.97500000 11.30163152 0.00000000
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41 1 8.70000000 0.00000000 0.00000000
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42 2 10.15000000 0.00000000 0.00000000
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43 1 10.87500000 1.25573684 0.00000000
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44 2 12.32500000 1.25573684 0.00000000
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45 1 8.70000000 2.51147367 0.00000000
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46 2 10.15000000 2.51147367 0.00000000
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47 1 10.87500000 3.76721051 0.00000000
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48 2 12.32500000 3.76721051 0.00000000
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49 1 8.70000000 5.02294734 0.00000000
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50 2 10.15000000 5.02294734 0.00000000
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51 1 10.87500000 6.27868418 0.00000000
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52 2 12.32500000 6.27868418 0.00000000
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53 1 8.70000000 7.53442101 0.00000000
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54 2 10.15000000 7.53442101 0.00000000
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55 1 10.87500000 8.79015785 0.00000000
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56 2 12.32500000 8.79015785 0.00000000
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57 1 8.70000000 10.04589468 0.00000000
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58 2 10.15000000 10.04589468 0.00000000
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59 1 10.87500000 11.30163152 0.00000000
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60 2 12.32500000 11.30163152 0.00000000
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61 1 13.05000000 0.00000000 0.00000000
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62 2 14.50000000 0.00000000 0.00000000
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63 1 15.22500000 1.25573684 0.00000000
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64 2 16.67500000 1.25573684 0.00000000
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65 1 13.05000000 2.51147367 0.00000000
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66 2 14.50000000 2.51147367 0.00000000
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67 1 15.22500000 3.76721051 0.00000000
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68 2 16.67500000 3.76721051 0.00000000
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69 1 13.05000000 5.02294734 0.00000000
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70 2 14.50000000 5.02294734 0.00000000
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71 1 15.22500000 6.27868418 0.00000000
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72 2 16.67500000 6.27868418 0.00000000
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73 1 13.05000000 7.53442101 0.00000000
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74 2 14.50000000 7.53442101 0.00000000
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75 1 15.22500000 8.79015785 0.00000000
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76 2 16.67500000 8.79015785 0.00000000
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77 1 13.05000000 10.04589468 0.00000000
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78 2 14.50000000 10.04589468 0.00000000
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79 1 15.22500000 11.30163152 0.00000000
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80 2 16.67500000 11.30163152 0.00000000
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81 1 17.40000000 0.00000000 0.00000000
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82 2 18.85000000 0.00000000 0.00000000
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83 1 19.57500000 1.25573684 0.00000000
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84 2 21.02500000 1.25573684 0.00000000
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85 1 17.40000000 2.51147367 0.00000000
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86 2 18.85000000 2.51147367 0.00000000
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87 1 19.57500000 3.76721051 0.00000000
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88 2 21.02500000 3.76721051 0.00000000
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89 1 17.40000000 5.02294734 0.00000000
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90 2 18.85000000 5.02294734 0.00000000
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91 1 19.57500000 6.27868418 0.00000000
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92 2 21.02500000 6.27868418 0.00000000
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93 1 17.40000000 7.53442101 0.00000000
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94 2 18.85000000 7.53442101 0.00000000
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95 1 19.57500000 8.79015785 0.00000000
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96 2 21.02500000 8.79015785 0.00000000
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97 1 17.40000000 10.04589468 0.00000000
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98 2 18.85000000 10.04589468 0.00000000
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99 1 19.57500000 11.30163152 0.00000000
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100 2 21.02500000 11.30163152 0.00000000
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29
examples/USER/misc/extep/input
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29
examples/USER/misc/extep/input
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@ -0,0 +1,29 @@
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# Initialization
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units metal
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boundary p p p
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atom_style atomic
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processors * * 1
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# System and atom definition
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read_data BN.data # read lammps data file
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# Neighbor update settings
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neighbor 2.0 bin
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neigh_modify every 1
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neigh_modify delay 0
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neigh_modify check yes
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# Potential
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pair_style extep
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pair_coeff * * ../../../../potentials/BN.extep B N
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# Output
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thermo 10
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thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz spcpu
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thermo_modify line one format float %14.8g
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# Setup NPT MD run
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timestep 0.0001 # ps
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velocity all create 300.0 12345
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fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
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run 1000
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