Added some new ReaxFF examples
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5673 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
121
examples/reax/AB/data.AB
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examples/reax/AB/data.AB
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# Ammonia Borane
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104 atoms
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3 atom types
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0 25.000 xlo xhi
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0 25.000 ylo yhi
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0 25.000 zlo zhi
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Masses
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1 1.0080
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2 10.8117
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3 14.0067
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Atoms
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1 3 0.0 21.58564 10.86619 4.70885
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2 1 0.0 21.19760 9.94446 4.74054
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3 1 0.0 21.14376 11.32383 5.48963
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4 1 0.0 22.52969 10.72323 5.03709
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5 2 0.0 21.33003 11.52202 3.17801
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6 1 0.0 20.16015 11.81000 3.18142
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7 1 0.0 22.10959 12.43989 3.23920
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8 1 0.0 21.67217 10.56122 2.52638
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9 3 0.0 4.24143 19.61017 3.81309
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10 1 0.0 3.56235 19.79503 4.54088
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11 1 0.0 3.71635 19.01681 3.17657
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12 1 0.0 4.26467 20.49478 3.31128
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13 2 0.0 5.67609 18.91643 4.40855
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14 1 0.0 5.24445 17.78451 4.37952
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15 1 0.0 6.37233 19.23409 3.46283
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16 1 0.0 6.25149 19.12579 5.47206
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17 3 0.0 0.89462 7.91396 14.99527
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18 1 0.0 0.72479 8.43031 15.83903
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19 1 0.0 1.24806 8.61493 14.37633
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20 1 0.0 1.70866 7.41947 15.22380
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21 2 0.0 24.55492 6.97703 14.54765
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22 1 0.0 24.03223 6.60612 15.57703
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23 1 0.0 23.92498 7.80225 13.92379
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24 1 0.0 0.02583 6.09167 13.87354
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25 3 0.0 4.66465 16.82677 16.99192
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26 1 0.0 4.62534 16.28658 16.13848
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27 1 0.0 3.74455 16.70664 17.37073
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28 1 0.0 5.23064 16.24589 17.59551
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29 2 0.0 5.02445 18.47393 16.97100
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30 1 0.0 4.62973 18.72985 18.08626
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31 1 0.0 6.20730 18.68932 16.81563
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32 1 0.0 4.32199 18.83556 16.05590
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33 3 0.0 7.48903 15.88476 18.79121
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34 1 0.0 8.31121 15.49673 19.21568
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35 1 0.0 6.87045 15.09772 18.76578
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36 1 0.0 7.10399 16.44296 19.54910
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37 2 0.0 7.93310 16.32894 17.23434
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38 1 0.0 8.43068 15.30470 16.80480
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39 1 0.0 6.95342 16.67000 16.59839
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40 1 0.0 8.73737 17.23060 17.31825
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41 3 0.0 19.55405 16.45468 3.81603
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42 1 0.0 19.01196 16.26900 4.64950
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43 1 0.0 18.84178 16.63550 3.12282
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44 1 0.0 19.92571 17.37229 3.99337
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45 2 0.0 20.78058 15.38170 3.37516
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46 1 0.0 21.31391 15.94910 2.45252
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47 1 0.0 21.43655 15.29867 4.38599
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48 1 0.0 20.19343 14.37495 3.05930
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49 3 0.0 11.25650 13.93863 6.50513
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50 1 0.0 10.47802 13.34119 6.29339
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51 1 0.0 10.88883 14.52507 7.24873
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52 1 0.0 11.88104 13.31764 7.00803
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53 2 0.0 11.80335 14.65105 5.07290
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54 1 0.0 10.81860 15.20998 4.64424
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55 1 0.0 12.62637 15.36828 5.60115
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56 1 0.0 12.23749 13.81655 4.31005
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57 3 0.0 14.12278 18.92964 16.18553
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58 1 0.0 13.86785 18.29885 16.93515
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59 1 0.0 14.63200 19.65592 16.67737
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60 1 0.0 14.85867 18.42143 15.71710
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61 2 0.0 12.82506 19.32328 15.17366
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62 1 0.0 12.30690 18.24359 15.00075
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63 1 0.0 12.09247 20.11034 15.72994
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64 1 0.0 13.40632 19.74074 14.20032
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65 3 0.0 7.15975 7.91772 21.87223
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66 1 0.0 6.94095 8.85484 22.14906
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67 1 0.0 7.14577 7.42244 22.75116
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68 1 0.0 6.30154 7.60932 21.43191
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69 2 0.0 8.65756 7.96870 21.10184
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70 1 0.0 9.23138 8.64523 21.92967
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71 1 0.0 9.14659 6.87844 20.90953
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72 1 0.0 8.38539 8.53998 20.07235
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73 3 0.0 3.60275 6.07904 14.47750
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74 1 0.0 3.06913 6.82785 14.81958
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75 1 0.0 4.31760 6.55009 13.96420
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76 1 0.0 4.08183 5.77530 15.28947
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77 2 0.0 2.92592 4.66779 13.85448
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78 1 0.0 3.93110 4.13782 13.43914
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79 1 0.0 2.38889 4.03886 14.73441
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80 1 0.0 2.16003 5.04498 12.99309
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81 3 0.0 19.85292 10.63565 14.28476
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82 1 0.0 20.41401 10.45720 13.46284
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83 1 0.0 19.71088 11.63033 14.24389
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84 1 0.0 18.94474 10.27406 14.01871
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85 2 0.0 20.47644 10.22299 15.80000
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86 1 0.0 20.56662 9.01697 15.78854
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87 1 0.0 21.53177 10.81320 15.70304
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88 1 0.0 19.76851 10.65037 16.68948
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89 3 0.0 9.35755 2.14123 0.37265
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90 1 0.0 9.85587 2.70547 1.05361
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91 1 0.0 9.77467 2.42073 24.50548
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92 1 0.0 9.75048 1.22190 0.52235
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93 2 0.0 7.67209 2.24069 0.25918
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94 1 0.0 7.61413 3.39707 24.90925
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95 1 0.0 7.02283 1.51970 24.53256
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96 1 0.0 7.45770 2.01651 1.43307
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97 3 0.0 14.57295 16.09372 1.38098
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98 1 0.0 14.96678 16.71455 2.07503
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99 1 0.0 14.15675 16.73222 0.71986
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100 1 0.0 15.38847 15.76347 0.88832
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101 2 0.0 13.58777 14.84818 1.95819
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102 1 0.0 14.21056 14.18883 2.76070
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103 1 0.0 12.64767 15.42497 2.46003
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104 1 0.0 13.37239 14.31125 0.90033
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11413
examples/reax/AB/dump.reax.ab
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11413
examples/reax/AB/dump.reax.ab
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File diff suppressed because it is too large
Load Diff
151
examples/reax/AB/ffield.reax.AB
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151
examples/reax/AB/ffield.reax.AB
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Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
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39 ! Number of general parameters
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50.0000 !Overcoordination parameter
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9.4514 !Overcoordination parameter
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56.6636 !Valency angle conjugation parameter
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3.0000 !Triple bond stabilisation parameter
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6.5000 !Triple bond stabilisation parameter
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50.0000 !C2-correction
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1.0701 !Undercoordination parameter
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15.0000 !Triple bond stabilisation parameter
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11.9083 !Undercoordination parameter
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13.3822 !Undercoordination parameter
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-24.6710 !Triple bond stabilization energy
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0.0000 !Lower Taper-radius
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10.0000 !Upper Taper-radius
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2.8793 !Not used
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33.8667 !Valency undercoordination
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5.8971 !Valency angle/lone pair parameter
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1.0563 !Valency angle
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2.0384 !Valency angle parameter
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6.1431 !Not used
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6.9290 !Double bond/angle parameter
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0.3989 !Double bond/angle parameter: overcoord
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3.9954 !Double bond/angle parameter: overcoord
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-2.4837 !Not used
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5.8374 !Torsion/BO parameter
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10.0000 !Torsion overcoordination
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1.8820 !Torsion overcoordination
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-1.2327 !Conjugation 0 (not used)
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2.1861 !Conjugation
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1.5591 !vdWaals shielding
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0.0100 !Cutoff for bond order (*100)
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0.7151 !Valency angle conjugation parameter
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2.7425 !Overcoordination parameter
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12.5819 !Overcoordination parameter
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2.1533 !Valency/lone pair parameter
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0.5000 !Not used
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20.0000 !Not used
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5.0000 !Molecular energy (not used)
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0.0000 !Molecular energy (not used)
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1.4155 !Valency angle conjugation parameter
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5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
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alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
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cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
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ov/un;val1;n.u.;val3,vval4
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H 0.6867 1.0000 1.0080 1.3525 0.0616 0.7492 -0.1000 1.0000
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9.3858 5.0013 1.0000 0.0000 121.1250 6.5362 7.0327 1.0000
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-0.1000 0.0000 59.5599 6.1752 4.8714 0.0009 1.0698 0.0000
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-15.7683 2.1504 1.0338 1.0000 2.8793 0.6000 0.1000 10.0000
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O 1.5423 2.0000 15.9990 2.0514 0.0880 1.0184 1.2611 6.0000
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10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.5530 2.0000
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0.9909 16.0134 68.6129 42.5068 1.4404 0.0713 0.9745 0.0000
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-3.5965 2.5000 1.0493 4.0000 2.9225 1.4000 0.1000 12.0000
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N 1.5520 3.0000 14.0000 1.7695 0.1375 1.0000 1.2641 5.0000
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10.0677 7.6886 4.0000 27.4217 100.0000 8.1308 7.0000 2.0000
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1.0972 29.9200 -2.3700 2.5862 2.7645 2.6432 0.9745 0.0000
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-6.4340 2.6491 1.0183 4.0000 2.8793 1.4000 0.1000 10.0000
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B 1.3484 3.0000 10.8110 1.8276 0.0500 0.9088 1.0000 3.0000
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12.4662 2.6721 3.0000 7.2404 80.0000 6.8775 6.7020 0.0000
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-1.3000 0.0000 -2.3700 4.0943 6.8208 1.0943 0.0000 0.0000
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-3.6082 1.8000 1.0564 3.0000 2.8413 1.4000 0.1000 12.0000
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X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
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10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
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-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
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-11.0000 2.7466 1.0338 6.2998 2.8793 1.0000 0.1000 10.0000
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10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
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pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
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1 1 165.7021 0.0000 0.0000 -0.8238 0.0000 1.0000 6.0000 0.3597
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6.5603 1.0000 0.0000 1.0000 -0.0113 5.6991 0.0000 0.0000
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2 2 83.4125 192.4592 40.0000 -1.1375 -0.1210 1.0000 22.4755 0.9926
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0.7782 -0.5000 7.0000 1.0000 -0.1796 6.6205 1.0000 0.0000
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2 3 144.4207 110.3672 54.8984 0.7380 -0.1832 1.0000 17.1494 0.5521
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1.1003 -0.4323 6.4197 1.0000 -0.2384 4.7532 1.0000 0.0000
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3 3 104.5870 85.8215 151.8152 -0.9395 -0.2820 1.0000 12.0357 1.0000
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0.3279 -0.4426 8.2367 1.0000 -0.1884 5.6414 1.0000 0.0000
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1 2 207.7908 0.0000 0.0000 -0.8770 0.0000 1.0000 6.0000 0.4021
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1.1523 1.0000 0.0000 0.0000 -0.0570 5.3078 0.0000 0.0000
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1 3 231.8918 0.0000 0.0000 -0.7398 0.0000 1.0000 6.0000 0.4224
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9.1469 1.0000 0.0000 1.0000 -0.0491 5.7202 0.0000 0.0000
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1 4 177.4103 0.0000 0.0000 -0.4601 -0.3000 1.0000 25.0000 0.4971
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9.2806 0.0000 0.0000 1.0000 -0.0722 5.1245 1.0000 0.0000
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3 4 143.9715 94.2037 0.0000 0.2868 -0.2500 1.0000 25.0000 0.1083
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0.5585 -0.2935 10.2737 1.0000 -0.1650 6.5248 1.0000 0.0000
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4 4 109.1015 0.0000 0.0000 1.0000 -0.2500 1.0000 25.0000 0.1000
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0.8313 -0.2000 15.0000 1.0000 -0.0691 5.0065 1.0000 0.0000
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2 4 235.2369 114.6973 0.0000 -0.9000 -0.2500 1.0000 25.0000 0.5534
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0.5237 -0.2746 13.4037 1.0000 -0.0898 6.0651 1.0000 0.0000
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6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
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1 2 0.0422 1.8000 10.3041 0.8950 -1.0000 -1.0000
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1 3 0.0367 1.6470 10.5106 0.9496 -1.0000 -1.0000
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2 3 0.1102 1.9459 10.1207 1.2076 1.0927 1.0039
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1 4 0.0526 1.5010 11.2019 1.1648 -1.0000 -1.0000
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3 4 0.0564 1.7000 10.7561 1.4037 1.2073 -1.0000
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2 4 0.0960 2.1711 10.3073 1.3579 1.2435 -1.0000
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40 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
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1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
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2 2 2 90.0000 16.3789 2.2172 -10.0000 0.4537 0.0000 1.3765
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2 2 3 81.8855 14.7823 5.2059 0.0000 0.4537 0.0000 1.0783
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3 2 3 74.9511 45.0000 1.7305 0.0000 0.4537 0.0000 1.0783
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1 2 2 70.9309 45.0568 7.5000 0.0000 2.0000 0.0000 1.0500
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1 2 3 77.8084 44.9886 1.4470 0.0000 0.2904 0.0000 1.0500
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1 2 1 79.2872 14.5680 2.0061 0.0000 0.5136 0.0000 1.3652
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2 3 2 80.6417 45.0000 1.1167 -30.2047 1.7772 0.0000 1.0500
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2 3 3 76.8384 45.0000 1.1304 -0.9193 1.7772 0.0000 1.0500
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3 3 3 73.9146 20.6158 3.9104 0.0000 1.7772 0.0000 1.0500
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1 3 2 84.8524 44.1822 1.7374 0.0000 0.0780 0.0000 1.0369
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1 3 3 72.7618 24.2550 2.3034 0.0000 0.1000 0.0000 1.0400
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1 3 1 85.5836 27.9831 4.0538 0.0000 0.7544 0.0000 1.2487
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2 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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2 1 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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3 1 3 0.0000 5.0000 2.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 1 3 0.0000 10.0019 1.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 3 4 55.0000 14.9131 0.5290 0.0000 0.1000 0.0000 1.0400
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||||
1 4 1 62.5987 14.6089 2.3811 0.0000 3.0000 0.0000 3.0000
|
||||
1 4 3 55.0000 2.5000 0.1000 0.0000 0.1000 0.0000 2.2627
|
||||
1 4 4 55.0000 32.2012 4.7029 0.0000 3.0000 0.0000 1.0400
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||||
3 4 3 72.3075 38.0571 4.2562 0.0000 1.1083 0.0000 1.3861
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||||
4 3 4 50.0000 30.8700 0.8444 0.0000 3.0000 0.0000 1.0576
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||||
3 1 4 0.0000 9.6980 1.0000 0.0000 1.0000 0.0000 1.0400
|
||||
1 1 4 0.0000 5.0019 1.0000 0.0000 0.0000 0.0000 1.5000
|
||||
1 2 4 72.5977 9.2973 0.7810 0.0000 2.0787 0.0000 3.0000
|
||||
1 4 2 65.0000 23.9782 6.0000 0.0000 3.0000 0.0000 1.6585
|
||||
2 4 2 50.0000 25.3190 6.0000 0.0000 3.0000 35.0000 3.0000
|
||||
4 2 4 60.2683 34.0172 6.0000 0.0000 3.0000 0.0000 1.0400
|
||||
2 1 4 0.0000 2.5000 0.1000 0.0000 1.6740 0.0000 2.8604
|
||||
2 4 3 67.1161 39.5652 6.0000 0.0000 3.0000 0.0000 1.6555
|
||||
2 2 4 90.0000 50.0000 1.5928 0.0000 1.4924 0.0000 1.0400
|
||||
2 3 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
|
||||
3 2 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
|
||||
4 1 4 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.0400
|
||||
3 4 4 50.0000 40.0000 6.0000 0.0000 3.0000 0.0000 1.0400
|
||||
3 3 4 70.0000 40.0000 4.0000 0.0000 1.0000 0.0000 1.2500
|
||||
4 4 4 70.0000 35.0000 3.0000 0.0000 1.5000 0.0000 1.0100
|
||||
2 4 4 70.0000 20.0000 4.0000 0.0000 1.0000 0.0000 1.2500
|
||||
10 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
|
||||
0 1 1 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0 1 2 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
|
||||
0 2 2 0 0.0002 150.0000 0.3000 -5.0000 0.0000 0.0000 0.0000
|
||||
0 1 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
|
||||
0 2 3 0 1.3934 72.0073 -0.2804 -9.0000 -2.0000 0.0000 0.0000
|
||||
0 3 3 0 -2.0000 24.4048 -0.1617 -3.3327 -2.0000 0.0000 0.0000
|
||||
0 3 4 0 -2.0000 19.3351 0.3228 -5.4735 0.0000 0.0000 0.0000
|
||||
0 4 4 0 0.2500 50.0000 0.3000 -7.5000 0.0000 0.0000 0.0000
|
||||
0 2 4 0 -1.9522 50.0000 -0.5000 -2.5000 0.0000 0.0000 0.0000
|
||||
4 2 2 4 2.0000 75.0000 0.3000 -5.0000 0.0000 0.0000 0.0000
|
||||
4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
|
||||
2 1 2 2.0347 -2.5000 3.0000 15.0000
|
||||
2 1 3 2.0000 -2.5000 3.0000 15.0000
|
||||
3 1 2 2.0000 -2.5000 3.0000 15.0000
|
||||
3 1 3 2.0000 -2.5002 3.0000 15.0000
|
||||
23
examples/reax/AB/in.AB
Normal file
23
examples/reax/AB/in.AB
Normal file
@ -0,0 +1,23 @@
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# REAX potential for Nitroamines system
|
||||
# .....
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.AB
|
||||
|
||||
pair_style reax/c lmp_control
|
||||
pair_coeff * * ffield.reax.AB 1 4 3
|
||||
|
||||
neighbor 2 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
|
||||
fix 3 all temp/berendsen 500.0 500.0 100.0
|
||||
|
||||
timestep 0.25
|
||||
|
||||
dump 1 all atom 30 dump.reax.ab
|
||||
|
||||
run 3000
|
||||
17
examples/reax/AB/lmp_control
Normal file
17
examples/reax/AB/lmp_control
Normal file
@ -0,0 +1,17 @@
|
||||
simulation_name AB_example ! output files will carry this name + their specific ext
|
||||
|
||||
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
|
||||
energy_update_freq 1
|
||||
|
||||
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
|
||||
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
|
||||
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
|
||||
thb_cutoff 0.001 ! cutoff value for three body interactions
|
||||
|
||||
write_freq 1 ! write trajectory after so many steps
|
||||
traj_title AB ! (no white spaces)
|
||||
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
|
||||
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
|
||||
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
|
||||
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
|
||||
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
|
||||
50
examples/reax/AB/log.reaxc.ab.18Feb11.linux.1
Normal file
50
examples/reax/AB/log.reaxc.ab.18Feb11.linux.1
Normal file
@ -0,0 +1,50 @@
|
||||
LAMMPS (18 Jan 2011)
|
||||
# REAX potential for Nitroamines system
|
||||
# .....
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.AB
|
||||
orthogonal box = (0 0 0) to (25 25 25)
|
||||
1 by 1 by 1 processor grid
|
||||
104 atoms
|
||||
|
||||
pair_style reax/c lmp_control
|
||||
pair_coeff * * ffield.reax.AB 1 4 3
|
||||
|
||||
neighbor 2 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
|
||||
fix 3 all temp/berendsen 500.0 500.0 100.0
|
||||
|
||||
timestep 0.25
|
||||
|
||||
dump 1 all atom 30 dump.reax.ab
|
||||
|
||||
run 3000
|
||||
Memory usage per processor = 3.16337 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -8505.1809 0 -8505.1809 -670.77434
|
||||
3000 506.01502 -8413.974 0 -8258.6156 622.75341
|
||||
Loop time of 37.4245 on 1 procs for 3000 steps with 104 atoms
|
||||
|
||||
Pair time (%) = 34.2758 (91.5863)
|
||||
Neigh time (%) = 0.118505 (0.316651)
|
||||
Comm time (%) = 0.0524154 (0.140056)
|
||||
Outpt time (%) = 0.0176296 (0.0471071)
|
||||
Other time (%) = 2.96023 (7.90985)
|
||||
|
||||
Nlocal: 104 ave 104 max 104 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 698 ave 698 max 698 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2868 ave 2868 max 2868 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2868
|
||||
Ave neighs/atom = 27.5769
|
||||
Neighbor list builds = 300
|
||||
Dangerous builds = 0
|
||||
50
examples/reax/AB/log.reaxc.ab.18Feb11.linux.4
Normal file
50
examples/reax/AB/log.reaxc.ab.18Feb11.linux.4
Normal file
@ -0,0 +1,50 @@
|
||||
LAMMPS (18 Jan 2011)
|
||||
# REAX potential for Nitroamines system
|
||||
# .....
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.AB
|
||||
orthogonal box = (0 0 0) to (25 25 25)
|
||||
1 by 2 by 2 processor grid
|
||||
104 atoms
|
||||
|
||||
pair_style reax/c lmp_control
|
||||
pair_coeff * * ffield.reax.AB 1 4 3
|
||||
|
||||
neighbor 2 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
|
||||
fix 3 all temp/berendsen 500.0 500.0 100.0
|
||||
|
||||
timestep 0.25
|
||||
|
||||
dump 1 all atom 30 dump.reax.ab
|
||||
|
||||
run 3000
|
||||
Memory usage per processor = 3.13024 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -8505.1809 0 -8505.1809 -670.77434
|
||||
3000 554.67987 -8433.2315 0 -8262.9318 274.36558
|
||||
Loop time of 46.2095 on 4 procs for 3000 steps with 104 atoms
|
||||
|
||||
Pair time (%) = 27.0956 (58.6364)
|
||||
Neigh time (%) = 0.034441 (0.0745323)
|
||||
Comm time (%) = 1.26853 (2.74517)
|
||||
Outpt time (%) = 0.0193296 (0.0418304)
|
||||
Other time (%) = 17.7916 (38.502)
|
||||
|
||||
Nlocal: 26 ave 34 max 14 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 418 ave 449 max 369 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Neighs: 857.75 ave 1158 max 469 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 3431
|
||||
Ave neighs/atom = 32.9904
|
||||
Neighbor list builds = 300
|
||||
Dangerous builds = 0
|
||||
3
examples/reax/AB/param.qeq
Normal file
3
examples/reax/AB/param.qeq
Normal file
@ -0,0 +1,3 @@
|
||||
1 6.5362 14.0654 0.7492
|
||||
2 6.8775 13.4040 0.9088
|
||||
3 8.1308 14.0000 1.0000
|
||||
Reference in New Issue
Block a user